<?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-EXP-2-36</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">VOLGA</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">Title Card Required</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">6-Feb-2025</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">ES64L-G16RevC.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:nactiveatoms">
<scalar dataType="xsd:integer">46</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">46</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">120</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">634</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O11P2S)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O11P2S)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31+G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">6-31+g(d,p)</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=connectivity</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x</scalar>
</parameter>
</parameterList>
<molecule cmlx:templateRef="mol" formalCharge="-2" id="zmat" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="-3.13609" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a2" x3="-1.61423" y3="0.74391" z3="-0.14045"/>
<atom elementType="C" id="a3" x3="-1.14546" y3="2.19177" z3="-0.14045"/>
<atom elementType="C" id="a4" x3="-3.60529" y3="2.18823" z3="-0.24404"/>
<atom elementType="H" id="a5" x3="-0.48597" y3="2.35883" z3="-0.96632"/>
<atom elementType="H" id="a6" x3="-4.21704" y3="2.33585" z3="-1.16924"/>
<atom elementType="O" id="a7" x3="-2.3732" y3="3.08134" z3="-0.27363"/>
<atom elementType="C" id="a8" x3="-4.5031" y3="2.54852" z3="0.95418"/>
<atom elementType="H" id="a9" x3="-5.52477" y3="2.34813" z3="0.70732"/>
<atom elementType="H" id="a10" x3="-4.21916" y3="1.96083" z3="1.80206"/>
<atom elementType="O" id="a11" x3="-4.35086" y3="3.93632" z3="1.26359"/>
<atom elementType="P" id="a12" x3="-5.18971" y3="4.8746" z3="0.10598"/>
<atom elementType="O" id="a13" x3="-6.82425" y3="4.37602" z3="0.04433"/>
<atom elementType="O" id="a14" x3="-4.47028" y3="4.66094" z3="-1.43053"/>
<atom elementType="O" id="a15" x3="-5.11347" y3="6.52512" z3="0.54653"/>
<atom elementType="C" id="a16" x3="-5.69595" y3="7.32262" z3="-0.48768"/>
<atom elementType="H" id="a17" x3="-5.80427" y3="8.32983" z3="-0.14316"/>
<atom elementType="H" id="a18" x3="-5.06247" y3="7.30676" z3="-1.34986"/>
<atom elementType="H" id="a19" x3="-6.65696" y3="6.92801" z3="-0.74388"/>
<atom elementType="H" id="a20" x3="-3.50909" y3="0.29414" z3="0.75592"/>
<atom elementType="H" id="a21" x3="-1.25225" y3="0.24622" z3="0.73487"/>
<atom elementType="O" id="a22" x3="-1.13046" y3="0.07878" z3="-1.31026"/>
<atom elementType="O" id="a23" x3="-3.63704" y3="-0.02605" z3="-1.23639"/>
<atom elementType="P" id="a24" x3="-4.42118" y3="-1.42401" z3="-0.64063"/>
<atom elementType="O" id="a25" x3="-3.88106" y3="-1.74656" z3="0.94945"/>
<atom elementType="O" id="a26" x3="-6.11175" y3="-1.16728" z3="-0.62728"/>
<atom elementType="O" id="a27" x3="-4.05488" y3="-2.75614" z3="-1.64827"/>
<atom elementType="C" id="a28" x3="-5.06379" y3="-3.75861" z3="-1.49981"/>
<atom elementType="H" id="a29" x3="-5.95098" y3="-3.45042" z3="-2.01246"/>
<atom elementType="H" id="a30" x3="-4.71414" y3="-4.68076" z3="-1.91487"/>
<atom elementType="H" id="a31" x3="-5.28118" y3="-3.89476" z3="-0.46101"/>
<atom elementType="N" id="a32" x3="-0.44987" y3="2.48942" z3="1.1199"/>
<atom elementType="C" id="a33" x3="0.83627" y3="2.13827" z3="1.32372"/>
<atom elementType="C" id="a34" x3="-1.06197" y3="3.12899" z3="2.13737"/>
<atom elementType="C" id="a35" x3="-0.39018" y3="3.41645" z3="3.35446"/>
<atom elementType="H" id="a36" x3="-2.11378" y3="3.41996" z3="1.97966"/>
<atom elementType="H" id="a37" x3="-0.89871" y3="3.93988" z3="4.18104"/>
<atom elementType="C" id="a38" x3="0.89595" y3="3.06533" z3="3.55831"/>
<atom elementType="N" id="a39" x3="1.50804" y3="2.42574" z3="2.54079"/>
<atom elementType="O" id="a40" x3="1.46833" y3="3.25474" z3="4.66288"/>
<atom elementType="H" id="a41" x3="2.46227" y3="2.14606" z3="2.64673"/>
<atom elementType="S" id="a42" x3="1.55863" y3="1.39464" z3="0.14948"/>
<atom elementType="C" id="a43" x3="-1.26437" y3="-1.33533" z3="-1.14512"/>
<atom elementType="H" id="a44" x3="-1.66511" y3="-1.54481" z3="-0.17537"/>
<atom elementType="H" id="a45" x3="-1.92364" y3="-1.72108" z3="-1.89443"/>
<atom elementType="H" id="a46" x3="-0.30454" y3="-1.79821" z3="-1.2420"/>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O11P2S"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">442.14772199999993</scalar>
</property>
<list cmlx:templateRef="charge">
<list>
<scalar dataType="xsd:integer" dictRef="g:charge">-2</scalar>
<scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
</list>
</list>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.11O.2P.S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;38;43;32;39;7;11;13;14;15;22;23;25;26;27;40;12;24;42;5;6;9;10;17;18;19;20;21;29;30;31;36;37;41;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0H0C0N0O0H0S0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1361,.7439,-.1404;-1.6142,.7439,-.1404;-1.1455,2.1918,-.1404;-3.6053,2.1882,-.244;-.486,2.3588,-.9663;-4.217,2.3359,-1.1692;-2.3732,3.0813,-.2736;-4.5031,2.5485,.9542;-5.5248,2.3481,.7073;-4.2192,1.9608,1.8021;-4.3509,3.9363,1.2636;-5.1897,4.8746,.106;-6.8243,4.376,.0443;-4.4703,4.6609,-1.4305;-5.1135,6.5251,.5465;-5.6959,7.3226,-.4877;-5.8043,8.3298,-.1432;-5.0625,7.3068,-1.3499;-6.657,6.928,-.7439;-3.5091,.2941,.7559;-1.2523,.2462,.7349;-1.1305,.0788,-1.3103;-3.637,-.0261,-1.2364;-4.4212,-1.424,-.6406;-3.8811,-1.7466,.9495;-6.1117,-1.1673,-.6273;-4.0549,-2.7561,-1.6483;-5.0638,-3.7586,-1.4998;-5.951,-3.4504,-2.0125;-4.7141,-4.6808,-1.9149;-5.2812,-3.8948,-.461;-.4499,2.4894,1.1199;.8363,2.1383,1.3237;-1.062,3.129,2.1374;-.3902,3.4165,3.3545;-2.1138,3.42,1.9797;-.8987,3.9399,4.181;.896,3.0653,3.5583;1.508,2.4257,2.5408;1.4683,3.2547,4.6629;2.4623,2.1461,2.6467;1.5586,1.3946,.1495;-1.2644,-1.3353,-1.1451;-1.6651,-1.5448,-.1754;-1.9236,-1.7211,-1.8944;-.3045,-1.7982,-1.242;</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="1">Output=02U.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=16GB</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">chk=02U.chk</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title"># opt freq 6-31+g(d,p) scrf=(smd,solvent=water) geom=connectivity m062</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1,57=2/1,3</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=1,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-55/1,2,3</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=1,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-55/1,2,3</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">Title Card Required</scalar>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101"/>
<scalar dataType="xsd:string" dictRef="x:l101"/>
</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="47">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 23 24 24 24 27 28 28 28 32 32 33 33 34 34 35 35 38 38 39 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 4 20 23 3 21 22 5 7 32 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 24 25 26 27 28 29 30 31 33 34 39 42 35 36 37 38 39 40 41 44 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5219 1.5222 1.07 1.43 1.5219 1.07 1.43 1.07 1.522 1.47 1.1189 1.522 1.54 1.07 1.07 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.43 1.71 1.71 1.71 1.71 1.43 1.07 1.07 1.07 1.3487 1.3487 1.4196 1.5664 1.4196 1.1027 1.1026 1.3487 1.3487 1.2584 1.0 1.07 1.07 1.07</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 23 23 23 25 25 26 24 27 27 27 29 29 30 3 3 33 32 32 39 32 32 35 34 34 37 35 35 39 33 33 38 22 22 22 44 44 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 23 24 24 24 24 24 24 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 38 38 38 39 39 39 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 20 23 20 23 23 3 21 22 21 22 22 5 7 32 7 32 32 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 43 24 25 26 27 26 27 27 28 29 30 31 30 31 31 33 34 34 39 42 42 35 36 36 37 38 38 39 40 40 38 41 41 44 45 46 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">107.9539 110.4015 110.5067 110.3901 110.5339 107.0727 107.9403 109.7736 109.7736 109.7736 109.7736 109.7804 109.7787 107.9138 109.7787 109.7787 109.7858 109.7787 110.4863 107.9735 110.411 110.431 107.0824 110.474 107.9592 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.5 109.5 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.5 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 121.8762 121.8762 116.2476 121.8777 116.749 121.3733 121.8742 116.7536 121.3722 121.3716 121.8802 116.7483 116.2445 121.8186 121.8139 121.8759 119.062 119.062 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="102">4 4 4 20 20 20 23 23 23 2 2 2 20 20 20 23 23 23 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 32 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 2 2 2 1 1 1 23 25 26 24 24 24 3 3 34 34 3 3 33 33 32 32 42 42 32 32 36 36 34 34 37 37 35 35 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="102">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 22 22 22 23 23 23 24 24 24 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="102">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 23 23 23 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 32 32 32 32 32 32 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 43 43 43 24 24 24 27 27 27 28 28 28 33 33 33 33 34 34 34 34 39 39 39 39 35 35 35 35 38 38 38 38 39 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="102">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 24 24 24 5 7 32 5 7 32 5 7 32 43 43 43 4 4 4 33 34 33 34 33 34 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 44 45 46 25 26 27 28 28 28 29 30 31 39 42 39 42 35 36 35 36 38 41 38 41 37 38 37 38 39 40 39 40 33 41 33 41</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">634</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">634</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1094</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">634</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3518.1335000077</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
<module 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 33 out of a maximum of 243</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="132">0.00136 0.00296 0.00331 0.00402 0.00553 0.00723 0.00991 0.01230 0.01297 0.01344 0.01436 0.01752 0.01844 0.01932 0.01953 0.01997 0.02136 0.02259 0.02308 0.02388 0.02522 0.02691 0.03100 0.03799 0.04165 0.04335 0.05130 0.05268 0.05586 0.05762 0.05944 0.05976 0.06750 0.07321 0.07657 0.07783 0.08498 0.09834 0.10145 0.10170 0.10201 0.10585 0.10596 0.10630 0.11628 0.13503 0.14242 0.15328 0.15618 0.15843 0.15916 0.15967 0.15988 0.15992 0.15998 0.16008 0.16015 0.16024 0.16039 0.16134 0.16352 0.16490 0.16558 0.16710 0.17352 0.18353 0.19355 0.19921 0.20493 0.21108 0.21541 0.22350 0.22650 0.23334 0.24125 0.24359 0.24802 0.24940 0.25098 0.25646 0.25668 0.26546 0.26949 0.27368 0.27916 0.28843 0.29831 0.31044 0.31294 0.31592 0.32281 0.33167 0.33400 0.34179 0.34574 0.34763 0.35166 0.35813 0.35927 0.36632 0.36996 0.37140 0.37192 0.37215 0.37224 0.37229 0.37232 0.37232 0.37240 0.37269 0.37285 0.37333 0.37438 0.37501 0.38057 0.39544 0.40601 0.41005 0.41093 0.41452 0.42603 0.43425 0.44472 0.45402 0.47766 0.50284 0.52978 0.53901 0.55028 0.57248 0.62144 0.79852</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda">-1.94558372e-08</scalar>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="233">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 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 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</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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</module>
<module cmlx:templateRef="preddelta">
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</list>
</module>
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<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O11P2S(2-)</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="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
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</property>
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</property>
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</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O11P2S"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">442.14772199999993</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.11O.2P.S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;38;43;32;39;7;11;13;14;15;22;23;25;26;27;40;12;24;42;5;6;9;10;17;18;19;20;21;29;30;31;36;37;41;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0H0C0N0O0H0S0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2227,.0418,-.003;-.7487,-1.2969,-.55;.6726,-1.1168,-1.0635;-.1337,1.0707,-.2721;.7305,-1.4285,-2.0855;-.5242,1.8934,-.9222;1.0262,.3595,-.9544;.3314,1.7176,1.0458;-.2513,2.5941,1.238;.2047,1.0219,1.8488;1.7116,2.0766,.9395;1.8637,3.479,-.0271;.8935,4.7277,.6236;1.3516,3.131,-1.621;3.4984,3.9806,-.0503;3.6504,5.0699,-.9642;4.6267,5.4939,-.8544;3.5262,4.7151,-1.966;2.9121,5.8159,-.7559;-1.4152,-.0313,1.047;-.762,-2.0311,.2283;-1.6011,-1.7112,-1.6208;-2.4478,.4329,-.6283;-3.7108,.4063,.5242;-3.2594,-.5861,1.8416;-4.0065,1.9953,1.0826;-5.1294,-.2169,-.1991;-6.2736,.2244,.5363;-6.4614,1.2552,.3192;-7.125,-.36,.256;-6.0907,.1082,1.5842;1.601,-1.9123,-.2473;1.765,-3.2368,-.4419;2.3366,-1.3587,.7383;3.2331,-2.1269,1.5265;2.209,-.2761,.9047;3.8306,-1.6656,2.3303;3.3972,-3.4513,1.3318;2.6616,-4.005,.3462;4.1363,-4.145,2.0776;2.7502,-4.9845,.1655;.9162,-3.892,-1.5837;-2.8294,-2.2121,-1.0866;-2.7928,-2.1803,-.0177;-3.6418,-1.6085,-1.4338;-2.9727,-3.2224,-1.4087;</scalar>
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<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1322177 0.1223455 0.0728309</array>
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</module>
<module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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<module cmlx:templateRef="l601.state">
<scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-2" id="mol.l202.orient" spinMultiplicity="1">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-1.227609" y3="-0.653227" z3="-2.033245">
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</property>
</atom>
<atom elementType="H" id="a44" x3="-2.099996" y3="-1.261548" z3="-1.776177">
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</property>
</atom>
<atom elementType="H" id="a45" x3="-1.111839" y3="-0.622179" z3="-3.117287">
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</atom>
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O11P2S"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">442.14772199999993</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.11O.2P.S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;38;43;32;39;7;11;13;14;15;22;23;25;26;27;40;12;24;42;5;6;9;10;17;18;19;20;21;29;30;31;36;37;41;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0H0C0N0O0H0S0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9373,.9377,.2584;-1.4749,.8291,-.2002;-.9397,2.2227,.1692;-3.2621,2.3935,-.0517;-.2216,2.5791,-.5693;-3.4828,2.4957,-1.1231;-2.0415,3.0931,.2439;-4.3933,2.943,.7855;-5.2933,2.3483,.5941;-4.1401,2.88,1.8467;-4.6405,4.3255,.5218;-5.2296,4.7775,-.9311;-6.0808,3.6706,-1.5044;-4.1234,5.3462,-1.7875;-6.1551,5.9899,-.3638;-6.6592,6.922,-1.3309;-7.3259,7.598,-.7962;-5.8389,7.4898,-1.7773;-7.2207,6.4025,-2.1135;-2.9927,.773,1.3444;-.9258,.0275,.3043;-1.3884,.696,-1.6014;-3.8189,.0836,-.444;-4.2656,-1.3018,.308;-3.0343,-2.0378,.7788;-5.3531,-1.0186,1.315;-4.8833,-1.9838,-1.0273;-5.6497,-3.184,-.8434;-6.5539,-2.9738,-.2662;-5.9222,-3.5353,-1.8379;-5.0531,-3.9489,-.3375;-.2366,2.2157,1.4847;1.0464,1.7416,1.5267;-.8889,2.6247,2.6267;-.3068,2.6121,3.844;-1.9034,2.9701,2.4763;-.8389,2.9425,4.7254;1.0521,2.1528,3.9665;1.6234,1.7504,2.7637;1.712,2.0912,5.0059;2.5791,1.4045,2.8142;1.8885,1.1771,.1914;-1.2276,-.6532,-2.0332;-2.1,-1.2615,-1.7762;-1.1118,-.6222,-3.1173;-.3291,-1.0898,-1.5808;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O11P2S(2-)</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="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="2.08765" y3="-1.067762" z3="-0.69597">
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</property>
</atom>
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</property>
</atom>
<atom elementType="O" id="a23" x3="-0.663987" y3="-2.073002" z3="-0.103211">
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</property>
</atom>
<atom elementType="P" id="a24" x3="-0.234871" y3="-3.332527" z3="0.85276">
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</property>
</atom>
<atom elementType="O" id="a25" x3="1.26002" y3="-3.531426" z3="0.781225">
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</property>
</atom>
<atom elementType="O" id="a26" x3="-0.868813" y3="-3.190308" z3="2.21465">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</atom>
<atom elementType="N" id="a32" x3="2.311232" y3="1.42633" z3="-0.074897">
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</property>
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</property>
</atom>
<atom elementType="C" id="a34" x3="2.0499" y3="1.848991" z3="1.209622">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="3.016277" y3="2.279754" z3="2.047136">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="1.007084" y3="1.822216" z3="1.497714">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="2.784897" y3="2.610695" z3="3.050241">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="4.381337" y3="2.301641" z3="1.590236">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="4.548383" y3="1.846894" z3="0.286238">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="5.362854" y3="2.672729" z3="2.237167">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="5.503133" y3="1.833528" z3="-0.065568">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a42" x3="3.991302" y3="0.844272" z3="-2.10115">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="1.182855" y3="-2.294998" z3="-2.617877">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="0.772323" y3="-3.07324" z3="-1.967492">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="0.850066" y3="-2.463789" z3="-3.642707">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="2.278437" y3="-2.323648" z3="-2.578635">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O11P2S"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">442.14772199999993</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.11O.2P.S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;38;43;32;39;7;11;13;14;15;22;23;25;26;27;40;12;24;42;5;6;9;10;17;18;19;20;21;29;30;31;36;37;41;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0H0C0N0O0H0S0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0337,-.8578,.0875;1.1311,-.6041,-.9576;1.2069,.9318,-.9471;-.902,.3232,-.1386;1.3949,1.3254,-1.946;-1.5403,.1188,-1.0091;-.018,1.4127,-.4515;-1.7375,.6619,1.0736;-2.3498,-.2088,1.3331;-1.0902,.9105,1.9185;-2.5624,1.8089,.8598;-3.7893,1.7323,-.2132;-4.3173,.32,-.2859;-3.3983,2.4172,-1.501;-4.8022,2.6906,.6258;-5.9482,3.1894,-.0785;-6.5557,3.7242,.6511;-5.6397,3.8733,-.8734;-6.5312,2.366,-.5023;.4679,-.7936,1.0961;2.0877,-1.0678,-.696;.712,-1.0023,-2.2438;-.664,-2.073,-.1032;-.2349,-3.3325,.8528;1.26,-3.5314,.7812;-.8688,-3.1903,2.2146;-1.0184,-4.443,-.032;-1.1476,-5.7523,.5431;-1.7658,-5.7134,1.4437;-1.6311,-6.3762,-.2077;-.164,-6.167,.7829;2.3112,1.4263,-.0749;3.5866,1.3937,-.5698;2.0499,1.849,1.2096;3.0163,2.2798,2.0471;1.0071,1.8222,1.4977;2.7849,2.6107,3.0502;4.3813,2.3016,1.5902;4.5484,1.8469,.2862;5.3629,2.6727,2.2372;5.5031,1.8335,-.0656;3.9913,.8443,-2.1012;1.1829,-2.295,-2.6179;.7723,-3.0732,-1.9675;.8501,-2.4638,-3.6427;2.2784,-2.3236,-2.5786;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1466531 0.1047997 0.0746562</array>
</module>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
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<array dataType="xsd:integer" dictRef="x:elementType" size="46">6 6 6 6 1 1 8 6 1 1 8 15 8 8 8 6 1 1 1 1 1 8 8 15 8 8 8 6 1 1 1 7 6 6 6 1 1 6 7 8 1 16 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006070354 0.016775357 -0.007728770</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007982338 -0.003228440 -0.027893033</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.008165309 0.014956795 -0.011570275</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006608966 0.009510737 -0.008751882</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.020170278 0.001143836 0.009984005</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.017679300 -0.063180526 0.007061314</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.108805773 0.035328698 0.013415573</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.071284018 -0.009367862 0.082906499</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004377933 -0.005964962 0.015415857</array>
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<array dataType="xsd:double" dictRef="cc:force" size="3">0.018779505 0.012029575 0.039900362</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004881864 0.025058402 0.056189076</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.108537347 0.020753175 -0.046581570</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.012236327 -0.002519760 0.002019152</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001402262 -0.006905853 -0.014120269</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.054744717 -0.010239745 0.049406534</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.038736580 -0.001891548 -0.041867682</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007965031 -0.001840418 -0.011551780</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.014078505 -0.006801751 -0.003612755</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.060662849 -0.047173102 -0.059550786</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005246898 0.012355088 -0.006580334</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004041425 -0.008490920 0.012970658</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.006685065 -0.005987059 -0.011679929</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.016096000 -0.005931938 -0.001150891</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.115317775</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032799470</scalar>
</list>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2485.94443518</scalar>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT126634.300S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 07:36:54 2025</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
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<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C H H O P O O O C H H H H H O O P O O O C H H H N C C C H H C N O H S C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.930307 0.654143 -0.450689 -0.235167 0.246338 0.230701 -0.293214 -0.413256 0.225276 0.217139 -0.448704 1.751041 -0.965625 -0.924940 -0.562918 -0.327482 0.199547 0.193586 0.186317 0.225203 0.226372 -0.330564 -0.420374 1.656137 -0.846112 -0.961126 -0.582148 -0.282809 0.191928 0.195677 0.183518 0.025398 -0.087436 0.261628 -0.219570 0.244167 0.228864 0.217795 -0.338833 -0.725840 0.406924 0.017930 -0.157976 0.174678 0.170821 0.173963</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C H H O P O O O C H H H H H O O P O O O C H H H N C C C H H C N O H S C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.549397 -0.114028 -0.370508 -0.102418 0.228304 0.219021 -0.329421 -0.117795 0.204936 0.199303 -0.730238 2.134816 -0.970828 -0.976472 -0.750739 -0.300594 0.186430 0.184581 0.181332 0.224028 0.221993 -0.306748 -0.701708 2.085984 -0.924556 -0.972422 -0.717804 -0.283114 0.186762 0.188251 0.184352 -0.005273 -0.112006 0.156589 -0.039647 0.263380 0.233848 0.222908 -0.324963 -0.651880 0.411364 -0.052835 -0.034839 0.170225 0.179145 0.172684</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</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">11.0105 3.3644 -0.2105</array>
<scalar dataType="xsd:double" dictRef="x:dipole">11.5150</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-296.0932 -244.7599 -226.3953</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2868 -17.6331 24.8373</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-40.3437 10.9895 29.3542 5.2868 -17.6331 24.8373</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-116.3590 -62.2800 -18.9074 -72.7266 -93.0717 -54.9895 -40.4770 -8.4060 -66.3496 -54.4894</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11805.2716 -6589.3869 -2257.6966 -930.7727 -583.1903 97.3327 126.0599 -62.2534 214.5538 -3207.1671 -2664.7544 -1747.6284 -241.7547 -212.2959 -148.3405</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
<property dictRef="cc:virtualorbs">
<array dataType="xsd:string" delimiter="|" size="514">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="120">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="120">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2485.9444352</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.287E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.81E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6546033,-2.4955234,12.1501267,5.6778883,-20.9410204,25.6002503</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O11P2S1)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">4.1020154 -0.3808083 1.8848079</array>
</module>
</module>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a26" x3="-5.353113" y3="-1.018627" z3="1.315029">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a27" x3="-4.883314" y3="-1.983845" z3="-1.02731">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-5.649747" y3="-3.183976" z3="-0.843378">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-6.553901" y3="-2.973787" z3="-0.266231">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-5.922166" y3="-3.535334" z3="-1.837933">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="-5.053111" y3="-3.948923" z3="-0.337536">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a32" x3="-0.236607" y3="2.215663" z3="1.48466">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a33" x3="1.04637" y3="1.741612" z3="1.526673">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a34" x3="-0.888885" y3="2.624695" z3="2.626655">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="-0.306767" y3="2.612132" z3="3.843968">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="-1.903422" y3="2.970053" z3="2.476252">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-0.838911" y3="2.942523" z3="4.725412">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="1.052147" y3="2.152811" z3="3.966462">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="1.623449" y3="1.750354" z3="2.763651">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="1.712038" y3="2.091164" z3="5.005858">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="2.579141" y3="1.404539" z3="2.814237">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a42" x3="1.888498" y3="1.177107" z3="0.191425">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="-1.227609" y3="-0.653227" z3="-2.033245">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="-2.099996" y3="-1.261548" z3="-1.776177">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="-1.111839" y3="-0.622179" z3="-3.117287">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-0.329088" y3="-1.089844" z3="-1.580822">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O11P2S"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">442.14772199999993</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.11O.2P.S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;38;43;32;39;7;11;13;14;15;22;23;25;26;27;40;12;24;42;5;6;9;10;17;18;19;20;21;29;30;31;36;37;41;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0H0C0N0O0H0S0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9373,.9377,.2584;-1.4749,.8291,-.2002;-.9397,2.2227,.1692;-3.2621,2.3935,-.0517;-.2216,2.5791,-.5693;-3.4828,2.4957,-1.1231;-2.0415,3.0931,.2439;-4.3933,2.943,.7855;-5.2933,2.3483,.5941;-4.1401,2.88,1.8467;-4.6405,4.3255,.5218;-5.2296,4.7775,-.9311;-6.0808,3.6706,-1.5044;-4.1234,5.3462,-1.7875;-6.1551,5.9899,-.3638;-6.6592,6.922,-1.3309;-7.3259,7.598,-.7962;-5.8389,7.4898,-1.7773;-7.2207,6.4025,-2.1135;-2.9927,.773,1.3444;-.9258,.0275,.3043;-1.3884,.696,-1.6014;-3.8189,.0836,-.444;-4.2656,-1.3018,.308;-3.0343,-2.0378,.7788;-5.3531,-1.0186,1.315;-4.8833,-1.9838,-1.0273;-5.6497,-3.184,-.8434;-6.5539,-2.9738,-.2662;-5.9222,-3.5353,-1.8379;-5.0531,-3.9489,-.3375;-.2366,2.2157,1.4847;1.0464,1.7416,1.5267;-.8889,2.6247,2.6267;-.3068,2.6121,3.844;-1.9034,2.9701,2.4763;-.8389,2.9425,4.7254;1.0521,2.1528,3.9665;1.6234,1.7504,2.7637;1.712,2.0912,5.0059;2.5791,1.4045,2.8142;1.8885,1.1771,.1914;-1.2276,-.6532,-2.0332;-2.1,-1.2615,-1.7762;-1.1118,-.6222,-3.1173;-.3291,-1.0898,-1.5808;</scalar>
</formula>
</molecule>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Title Card Required</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>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">Charge = -2 Multiplicity = 1</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="47">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="47">1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 11 12 12 12 15 16 16 16 22 23 24 24 24 27 28 28 28 32 32 33 33 34 34 35 35 38 38 39 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="47">2 4 20 23 3 21 22 5 7 32 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 24 25 26 27 28 29 30 31 33 34 39 42 35 36 37 38 39 40 41 44 45 46</array>
<array dataType="xsd:double" dictRef="cc:distance" size="47">1.5365 1.5236 1.0999 1.4142 1.5379 1.0947 1.4102 1.09 1.4061 1.4916 1.0986 1.4376 1.5107 1.0956 1.0929 1.4289 1.6316 1.5095 1.5101 1.6274 1.4347 1.0897 1.093 1.0943 1.4257 1.6384 1.5098 1.5089 1.6217 1.4358 1.0931 1.0894 1.0941 1.3684 1.3773 1.365 1.6765 1.3494 1.0822 1.0813 1.4397 1.3911 1.2327 1.0176 1.0942 1.0906 1.0967</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="84">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 4 4 20 1 1 1 3 3 21 2 2 2 5 5 7 1 1 1 6 6 7 3 4 4 4 9 9 10 8 11 11 11 13 13 14 12 15 15 15 17 17 18 2 1 23 23 23 25 25 26 24 27 27 27 29 29 30 3 3 33 32 32 39 32 32 35 34 34 37 35 35 39 33 33 38 22 22 22 44 44 45</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 7 8 8 8 8 8 8 11 12 12 12 12 12 12 15 16 16 16 16 16 16 22 23 24 24 24 24 24 24 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 38 38 38 39 39 39 43 43 43 43 43 43</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="84">4 20 23 20 23 23 3 21 22 21 22 22 5 7 32 7 32 32 6 7 8 7 8 8 4 9 10 11 10 11 11 12 13 14 15 14 15 15 16 17 18 19 18 19 19 43 24 25 26 27 26 27 27 28 29 30 31 30 31 31 33 34 34 39 42 42 35 36 36 37 38 38 39 40 40 38 41 41 44 45 46 45 46 46</array>
<array dataType="xsd:double" dictRef="cc:angle" size="84">102.1062 109.3995 113.7313 109.4696 110.0622 111.6265 101.271 113.0546 111.1988 112.2262 107.6309 110.9796 111.275 107.5202 111.816 110.475 106.7659 108.9934 109.2823 104.0105 113.2273 109.0147 110.8666 110.1698 110.6815 108.7176 110.1043 112.2822 109.1856 110.5308 105.9671 119.6586 109.7931 110.1706 95.8146 118.2838 110.9818 109.4944 116.6676 106.6938 110.4368 110.7358 109.7088 109.3586 109.8497 113.4022 116.9151 109.4485 110.1284 94.6785 118.1104 111.2441 110.7285 116.7043 110.3929 106.6255 110.6426 109.7072 109.9629 109.4486 118.0775 120.438 121.43 114.9598 124.2734 120.7665 122.747 115.057 122.1921 121.3468 119.1385 119.5144 113.9782 126.369 119.6527 127.7192 116.0991 116.1704 111.4108 106.6237 110.1337 109.5105 109.5713 109.5367</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="102">4 4 4 20 20 20 23 23 23 2 2 2 20 20 20 23 23 23 2 4 20 1 1 1 21 21 21 22 22 22 1 3 21 2 5 32 2 2 5 5 7 7 1 6 8 1 1 1 6 6 6 7 7 7 4 9 10 8 8 8 11 13 14 12 12 12 2 2 2 1 1 1 23 25 26 24 24 24 3 3 34 34 3 3 33 33 32 32 42 42 32 32 36 36 34 34 37 37 35 35 40 40</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="102">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 11 11 11 12 12 12 15 15 15 22 22 22 23 23 23 24 24 24 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 38 38 38 38</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="102">2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 23 23 23 3 3 3 3 3 3 3 3 3 22 22 22 7 7 7 32 32 32 32 32 32 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 12 12 12 15 15 15 16 16 16 43 43 43 24 24 24 27 27 27 28 28 28 33 33 33 33 34 34 34 34 39 39 39 39 35 35 35 35 38 38 38 38 39 39 39 39</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="102">3 21 22 3 21 22 3 21 22 6 7 8 6 7 8 6 7 8 24 24 24 5 7 32 5 7 32 5 7 32 43 43 43 4 4 4 33 34 33 34 33 34 3 3 3 9 10 11 9 10 11 9 10 11 12 12 12 13 14 15 16 16 16 17 18 19 44 45 46 25 26 27 28 28 28 29 30 31 39 42 39 42 35 36 35 36 38 41 38 41 37 38 37 38 39 40 39 40 33 41 33 41</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="102">35.1722 155.4372 -78.9417 -80.7366 39.5284 165.1495 153.6973 -86.0377 39.5835 79.8542 -36.4445 -156.0355 -164.288 79.4133 -40.1777 -41.2452 -157.5439 82.8651 100.9142 -145.2295 -23.4605 -143.5674 -22.4654 97.1376 95.5824 -143.3157 -23.7127 -26.8092 94.2928 -146.1042 -98.1306 151.7956 28.6374 -0.2768 121.3259 -121.663 79.0771 -98.2778 -42.8462 139.7989 -162.1906 20.4544 23.3665 -93.1195 145.0134 -60.0532 59.5187 177.33 63.1881 -177.24 -59.4286 -176.0492 -56.4773 61.334 67.325 -54.2611 -172.4353 29.8216 -102.1449 144.6038 165.7502 -80.4464 51.9388 174.6948 -66.1303 55.776 63.9767 -176.587 -57.8252 -51.8296 79.5927 -166.3143 -169.1563 77.874 -55.5692 64.7504 -176.1413 -57.2063 -179.3063 0.5028 -1.979 177.8302 178.6457 -2.0526 1.3808 -179.3175 1.5008 -179.7806 -178.3156 0.4029 179.7331 -0.0611 0.4806 -179.3136 -0.463 179.6529 179.739 -0.1452 -0.2975 -179.0152 179.5952 0.8774</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="102">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
<array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="132">0.00099 0.00126 0.00210 0.00246 0.00277 0.00308 0.00368 0.00401 0.00455 0.00571 0.00762 0.00909 0.00953 0.01000 0.01108 0.01188 0.01311 0.01511 0.01649 0.01888 0.02773 0.02922 0.03256 0.03985 0.04556 0.04696 0.04820 0.05068 0.05324 0.05624 0.05899 0.05996 0.06376 0.06481 0.06993 0.07680 0.08519 0.08558 0.08581 0.08595 0.08597 0.08616 0.09267 0.09924 0.10191 0.10291 0.11679 0.12381 0.12486 0.12822 0.12874 0.13398 0.14129 0.14532 0.14679 0.14778 0.15236 0.15957 0.16113 0.16690 0.17116 0.17212 0.17320 0.17424 0.17745 0.18553 0.18622 0.18954 0.19017 0.19105 0.19270 0.19275 0.19414 0.19937 0.20680 0.20935 0.21584 0.22206 0.22392 0.23876 0.23996 0.24210 0.25391 0.26534 0.26738 0.27418 0.27535 0.28611 0.30249 0.31508 0.32190 0.32858 0.33044 0.33543 0.33708 0.33868 0.34167 0.34292 0.34419 0.34492 0.34593 0.34797 0.34984 0.35072 0.35290 0.35393 0.35434 0.35599 0.35874 0.36422 0.37071 0.37519 0.38008 0.38095 0.39403 0.39972 0.40418 0.40889 0.42727 0.42976 0.44727 0.45205 0.45665 0.49017 0.50585 0.52572 0.52871 0.57578 0.58198 0.58287 0.60150 0.78046</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 74.85 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00193209 0.00000266 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000000 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="233">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 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 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</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000014 0.000003 0.009514 0.001933</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-3.729939e-08</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">6-31+G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">634</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">634</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">634</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1094</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">634</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">120</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">120</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">3523.6405076802</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">F</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.distmat">
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</module>
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C12H18N2O11P2S(2-)</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="-2" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="0.03372" y3="-0.857756" z3="0.087548">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="1.131056" y3="-0.60412" z3="-0.957571">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="1.2069" y3="0.93183" z3="-0.947068">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a5" x3="1.394942" y3="1.325378" z3="-1.946031">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="-1.540292" y3="0.118795" z3="-1.009079">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a7" x3="-0.01795" y3="1.412747" z3="-0.451477">
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</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a38" x3="4.381337" y3="2.301641" z3="1.590236">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a39" x3="4.548383" y3="1.846894" z3="0.286238">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a40" x3="5.362854" y3="2.672729" z3="2.237167">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="5.503133" y3="1.833528" z3="-0.065568">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="S" id="a42" x3="3.991302" y3="0.844272" z3="-2.10115">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a43" x3="1.182855" y3="-2.294998" z3="-2.617877">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="0.772323" y3="-3.07324" z3="-1.967492">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="0.850066" y3="-2.463789" z3="-3.642707">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="2.278437" y3="-2.323648" z3="-2.578635">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C12H18N2O11P2S"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">442.14772199999993</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/12C.2N.11O.2P.S.18H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;8;16;28;33;34;35;38;43;32;39;7;11;13;14;15;22;23;25;26;27;40;12;24;42;5;6;9;10;17;18;19;20;21;29;30;31;36;37;41;44;45;46/rA:46nC0C0C0C0H0H0O0C0H0H0O0P0O0O0O0C0H0H0H0H0H0O0O0P0O0O0O0C0H0H0H0N0C0C0C0H0H0C0N0O0H0S0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0337,-.8578,.0875;1.1311,-.6041,-.9576;1.2069,.9318,-.9471;-.902,.3232,-.1386;1.3949,1.3254,-1.946;-1.5403,.1188,-1.0091;-.018,1.4127,-.4515;-1.7375,.6619,1.0736;-2.3498,-.2088,1.3331;-1.0902,.9105,1.9185;-2.5624,1.8089,.8598;-3.7893,1.7323,-.2132;-4.3173,.32,-.2859;-3.3983,2.4172,-1.501;-4.8022,2.6906,.6258;-5.9482,3.1894,-.0785;-6.5557,3.7242,.6511;-5.6397,3.8733,-.8734;-6.5312,2.366,-.5023;.4679,-.7936,1.0961;2.0877,-1.0678,-.696;.712,-1.0023,-2.2438;-.664,-2.073,-.1032;-.2349,-3.3325,.8528;1.26,-3.5314,.7812;-.8688,-3.1903,2.2146;-1.0184,-4.443,-.032;-1.1476,-5.7523,.5431;-1.7658,-5.7134,1.4437;-1.6311,-6.3762,-.2077;-.164,-6.167,.7829;2.3112,1.4263,-.0749;3.5866,1.3937,-.5698;2.0499,1.849,1.2096;3.0163,2.2798,2.0471;1.0071,1.8222,1.4977;2.7849,2.6107,3.0502;4.3813,2.3016,1.5902;4.5484,1.8469,.2862;5.3629,2.6727,2.2372;5.5031,1.8335,-.0656;3.9913,.8443,-2.1012;1.1829,-2.295,-2.6179;.7723,-3.0732,-1.9675;.8501,-2.4638,-3.6427;2.2784,-2.3236,-2.5786;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1466531 0.1047997 0.0746562</array>
</module>
</module>
<module cmlx:templateRef="l50X">
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2485.94443518</scalar>
</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">IDoAtm=1111111111111111111111111111111111111111111111</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">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">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   141 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  0 Test12= 6.17D-14 1.00D-09 XBig12= 1.48D+02 5.37D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   138 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  1 Test12= 6.17D-14 1.00D-09 XBig12= 1.37D+01 3.48D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  2 Test12= 6.17D-14 1.00D-09 XBig12= 3.50D-01 7.37D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  3 Test12= 6.17D-14 1.00D-09 XBig12= 3.77D-03 5.19D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  4 Test12= 6.17D-14 1.00D-09 XBig12= 2.74D-05 3.07D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 6.17D-14 1.00D-09 XBig12= 1.70D-07 2.77D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">116 vectors produced by pass  6 Test12= 6.17D-14 1.00D-09 XBig12= 8.07D-10 2.31D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">29 vectors produced by pass  7 Test12= 6.17D-14 1.00D-09 XBig12= 3.10D-12 1.06D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 6.17D-14 1.00D-09 XBig12= 1.13D-14 5.48D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   976 with   141 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      356.91 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>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT49253S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Feb  6 08:28:35 2025</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="120">-89.89004 -78.18339 -78.18002 -19.68050 -19.67190 -19.66506 -19.66467 -19.66360 -19.66153 -19.64174 -19.60100 -19.60088 -19.59907 -19.59804 -14.85558 -14.83529 -10.69889 -10.68726 -10.66091 -10.62866 -10.62001 -10.61465 -10.61148 -10.60503 -10.59053 -10.58883 -10.58275 -10.56918 -8.23618 -6.96385 -6.96041 -6.15744 -6.15315 -6.15084 -5.08237 -5.08155 -5.07972 -5.07880 -5.07816 -5.07641 -1.21833 -1.20419 -1.19791 -1.19148 -1.17078 -1.15179 -1.14684 -1.14075 -1.08909 -1.08536 -1.05554 -1.05158 -1.04926 -0.93217 -0.90090 -0.88502 -0.83664 -0.80789 -0.79358 -0.78321 -0.77757 -0.77128 -0.72532 -0.70418 -0.69829 -0.65639 -0.65437 -0.63940 -0.63711 -0.60944 -0.60303 -0.59176 -0.58407 -0.57405 -0.56990 -0.55917 -0.55005 -0.54651 -0.54206 -0.54106 -0.53532 -0.53462 -0.52233 -0.51128 -0.50868 -0.50529 -0.50194 -0.49636 -0.49323 -0.49089 -0.48551 -0.47063 -0.46363 -0.45959 -0.45313 -0.43975 -0.43143 -0.43035 -0.42761 -0.42504 -0.41368 -0.41079 -0.39677 -0.38963 -0.38770 -0.38588 -0.38470 -0.38028 -0.37421 -0.37385 -0.36667 -0.35714 -0.35213 -0.34861 -0.33930 -0.33632 -0.33427 -0.32098 -0.29004 -0.28395</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="514">-0.02322 -0.00590 0.01157 0.01888 0.02159 0.02416 0.03341 0.03557 0.03761 0.04064 0.04197 0.04767 0.05288 0.05706 0.05971 0.06246 0.06480 0.06682 0.07501 0.07766 0.07942 0.08443 0.08876 0.09159 0.09425 0.09919 0.10205 0.10236 0.10524 0.10961 0.11267 0.11746 0.12163 0.12390 0.12558 0.13069 0.13318 0.13675 0.14264 0.14477 0.14767 0.15054 0.15328 0.15811 0.15876 0.16071 0.16419 0.16715 0.17110 0.17297 0.17556 0.17733 0.17841 0.17978 0.18462 0.18724 0.18960 0.19440 0.19473 0.19921 0.20036 0.20508 0.20746 0.21161 0.21415 0.21946 0.21965 0.22239 0.22300 0.22716 0.22986 0.23437 0.23643 0.23944 0.24154 0.24596 0.24766 0.24805 0.25279 0.25576 0.26067 0.26102 0.26458 0.26696 0.27139 0.27318 0.27406 0.27912 0.28179 0.28449 0.28798 0.28960 0.29261 0.29563 0.30069 0.30370 0.30435 0.30721 0.30947 0.31084 0.31275 0.31594 0.31815 0.32156 0.32512 0.32607 0.32835 0.33069 0.33730 0.33924 0.34216 0.34473 0.34844 0.35566 0.35643 0.35756 0.35875 0.36354 0.36622 0.36993 0.37049 0.37324 0.37806 0.38089 0.38497 0.38775 0.39036 0.39416 0.39682 0.39895 0.40859 0.40964 0.41302 0.42061 0.42169 0.42514 0.42862 0.43407 0.43615 0.43979 0.44459 0.44710 0.45005 0.45315 0.45823 0.46883 0.47142 0.47919 0.48520 0.49202 0.49593 0.49835 0.50160 0.51410 0.52024 0.52762 0.53804 0.54842 0.55611 0.57302 0.57991 0.59794 0.62093 0.63083 0.63586 0.65340 0.66600 0.66977 0.67907 0.69641 0.69913 0.70929 0.71161 0.72420 0.73184 0.73551 0.74484 0.74988 0.75384 0.75817 0.76380 0.76850 0.77431 0.77674 0.78004 0.78874 0.79176 0.79398 0.80893 0.81119 0.81789 0.83373 0.84206 0.84752 0.85312 0.86278 0.87086 0.88743 0.88800 0.89574 0.91106 0.91636 0.92043 0.93237 0.95112 0.95943 0.96695 0.97254 0.98188 0.98696 0.99103 0.99426 1.00898 1.01266 1.01965 1.02789 1.03690 1.03856 1.04749 1.05238 1.06968 1.07830 1.08355 1.08591 1.09351 1.10227 1.10466 1.11586 1.11979 1.13261 1.14161 1.14673 1.15883 1.16675 1.17126 1.17274 1.17733 1.17898 1.18348 1.18791 1.20594 1.21502 1.22405 1.23006 1.23331 1.25351 1.26054 1.26847 1.27525 1.28902 1.29562 1.30664 1.30741 1.31418 1.31736 1.32064 1.33456 1.33795 1.34617 1.35706 1.35895 1.36064 1.37410 1.37973 1.38432 1.38744 1.39833 1.40502 1.40927 1.41499 1.42038 1.42201 1.42602 1.42740 1.43512 1.44572 1.45003 1.45655 1.45782 1.46608 1.46808 1.47268 1.48162 1.49094 1.49529 1.50763 1.51652 1.52081 1.52961 1.53222 1.53574 1.54627 1.55666 1.56157 1.56985 1.57280 1.58102 1.58793 1.61624 1.61972 1.63018 1.64259 1.64866 1.65949 1.66898 1.67333 1.69058 1.70318 1.70871 1.71113 1.71990 1.73994 1.74701 1.76557 1.77280 1.78246 1.78828 1.80155 1.81271 1.82662 1.83217 1.83693 1.84028 1.84146 1.85206 1.85719 1.86343 1.87039 1.87755 1.88258 1.89121 1.90045 1.90255 1.90815 1.92143 1.92761 1.93588 1.94441 1.96167 1.96585 1.97515 1.97766 1.97953 1.99529 1.99788 2.00588 2.00763 2.01348 2.01759 2.02091 2.03011 2.03714 2.04211 2.05298 2.06647 2.06948 2.07652 2.08201 2.08572 2.09187 2.09405 2.09701 2.10092 2.12227 2.12401 2.12949 2.13646 2.13888 2.14538 2.15831 2.16900 2.17181 2.17716 2.18024 2.18622 2.18857 2.19566 2.20150 2.20926 2.21975 2.22606 2.23876 2.24796 2.25816 2.26466 2.27463 2.28441 2.29876 2.31267 2.32269 2.33461 2.34216 2.34445 2.36100 2.37032 2.37801 2.38988 2.40780 2.42509 2.43451 2.43937 2.45823 2.46279 2.48837 2.50648 2.51663 2.53388 2.54624 2.55747 2.56407 2.57132 2.59024 2.60310 2.61225 2.62062 2.62245 2.62644 2.63694 2.64629 2.64858 2.66229 2.66869 2.67873 2.68619 2.69128 2.69753 2.71742 2.72276 2.74307 2.75236 2.76685 2.77839 2.79010 2.79853 2.80774 2.82153 2.84642 2.85651 2.85906 2.86202 2.87079 2.88984 2.89312 2.89743 2.89926 2.91540 2.92047 2.93065 2.93809 2.95140 2.96323 2.98099 2.98818 2.99230 3.00401 3.01665 3.01891 3.03069 3.04493 3.06573 3.09522 3.15013 3.17309 3.21414 3.22258 3.24388 3.25093 3.25461 3.26734 3.29158 3.32794 3.35849 3.36860 3.40368 3.43060 3.43533 3.44130 3.44782 3.44897 3.46616 3.48723 3.52469 3.52604 3.52821 3.55445 3.64307 3.65428 3.76872 4.09201 4.22302 4.26636 4.27444 4.29158 4.32370 4.33815 4.36008 4.40744 4.42835 4.47314 4.48424 4.51608 4.52440 4.58508 4.60041 4.62811 4.64172 4.65452 4.70129 4.73287 4.79850 4.82751 4.90088 4.97186 5.00539</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="46">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="46">C C C C H H O C H H O P O O O C H H H H H O O P O O O C H H H N C C C H H C N O H S C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="46">-0.549397 -0.114028 -0.370508 -0.102418 0.228304 0.219021 -0.329421 -0.117795 0.204936 0.199303 -0.730238 2.134816 -0.970828 -0.976472 -0.750739 -0.300594 0.186430 0.184581 0.181332 0.224028 0.221993 -0.306748 -0.701708 2.085984 -0.924556 -0.972422 -0.717804 -0.283114 0.186762 0.188251 0.184352 -0.005273 -0.112006 0.156589 -0.039647 0.263380 0.233848 0.222908 -0.324963 -0.651880 0.411364 -0.052835 -0.034839 0.170225 0.179145 0.172684</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</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="28">1 2 3 4 7 8 11 12 13 14 15 16 22 23 24 25 26 27 28 32 33 34 35 38 39 40 42 43</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="28">C C C C O C O P O O O C O O P O O O C N C C C C N O S C</array>
<array dataType="xsd:double" dictRef="x:charge" size="28">-0.325369 0.107965 -0.142204 0.116603 -0.329421 0.286444 -0.730238 2.134816 -0.970828 -0.976472 -0.750739 0.251748 -0.306748 -0.701708 2.085984 -0.924556 -0.972422 -0.717804 0.276251 -0.005273 -0.112006 0.419969 0.194201 0.222908 0.086401 -0.651880 -0.052835 0.487215</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-2.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">372.519 16.613 316.443 3.428 38.462 381.776</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">301.668 10.526 261.095 2.549 29.197 319.073</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">-8.4725 0.0014 0.0016 0.0019 3.0168 7.4513 14.0232 19.1778 25.8248</array>
</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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