<?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-A2</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">NSOISAENG</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">cycloadditions opt</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">8-Jul-2026</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">74</scalar>
</parameter>
<parameter dictRef="cc:natoms">
<scalar dataType="xsd:integer">74</scalar>
</parameter>
<parameter dictRef="cc:betae">
<scalar dataType="xsd:integer">143</scalar>
</parameter>
<parameter dictRef="cc:alphae">
<scalar dataType="xsd:integer">143</scalar>
</parameter>
<parameter dictRef="cc:basiscount">
<scalar dataType="xsd:integer">754</scalar>
</parameter>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 7F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RM062X</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">6-31G(d,p)</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=gdiis</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">freq=noraman</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">m062x/6-31g(d,p)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scrf=(smd,solvent=thf)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">em=gd3</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">scf=(maxconventionalcyc=128,xqc)</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">Temperature=195.15</scalar>
</parameter>
</parameterList>
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<scalar units="unit:dalton">498.4095999999997</scalar>
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<list cmlx:templateRef="charge">
<list>
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<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3898,-.1974,-.3595;.5184,-.7365,-1.2323;.7508,-.6649,-2.6757;2.0119,.0116,-3.1166;2.3824,1.2368,-2.1909;1.8757,.3614,-4.1435;3.414,1.579,-2.4964;1.4991,2.1682,-2.1276;-.0932,-1.0581,-3.4768;-.6377,-1.3012,-.8084;1.1515,.0667,1.0913;.111,.3421,1.2735;1.3918,-.8201,1.6935;2.932,1.4148,.3914;2.0575,1.8787,2.6693;3.3819,1.6025,3.392;3.4813,.54,3.6035;4.2135,1.9125,2.7651;3.4202,2.1557,4.326;.8916,1.4166,3.5449;.9449,.3516,3.7503;.939,1.9512,4.4898;-.0607,1.6432,3.0726;1.8986,3.3755,2.3868;1.8536,3.9296,3.3201;2.7351,3.7378,1.7967;.9846,3.5455,1.8218;2.0639,1.1523,1.3893;3.8375,2.23,.4197;2.6424,.4637,-.7623;2.8454,-.6919,-3.0925;3.8226,-.4325,-.9217;4.9285,-.0991,-1.2832;3.5296,-1.7041,-.5921;4.5898,-2.6544,-.7123;5.4282,-2.3613,-.0776;4.1656,-3.6022,-.3932;4.9325,-2.7083,-1.7473;-2.1299,-.7352,-.4166;-3.3609,-.7911,-1.9077;-3.0455,.3324,-2.8994;-3.1425,1.3104,-2.4311;-2.0309,.2354,-3.2784;-3.7254,.2891,-3.7508;-3.2258,-2.1341,-2.6315;-2.2175,-2.2446,-3.0222;-3.4291,-2.9615,-1.9541;-3.9239,-2.1876,-3.4669;-4.8108,-.6264,-1.4418;-5.1083,-1.4653,-.8186;-4.9308,.2947,-.8757;-5.4763,-.5877,-2.3034;-2.6069,-2.0035,.9179;-1.7569,-3.0603,1.2387;-3.8192,-1.9283,1.6;-2.0991,-4.0001,2.195;-.8133,-3.1399,.721;-4.1696,-2.862,2.5596;-4.503,-1.1251,1.3742;-3.3093,-3.9042,2.861;-1.4196,-4.81,2.4201;-5.117,-2.7769,3.0726;-3.58,-4.6363,3.608;-2.0464,1.0274,.2896;-2.6926,1.4142,1.4632;-1.2949,1.991,-.3836;-2.6012,2.7091,1.9425;-3.2623,.6825,2.0148;-1.1955,3.2859,.0939;-.7451,1.7341,-1.2779;-1.8537,3.6524,1.2562;-3.1086,2.9824,2.8567;-.5877,3.9943,-.4507;-1.7759,4.664,1.6284;</scalar>
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<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=/home/nsoisaeng/2_cycloaddition/0_20260704_report_paper/2_additional_structures/9_28_UO_pass/6.log</array>
</module>
<module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l1.end">
<array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
<array dataType="xsd:string" dictRef="g:kk" size="1">mem=32GB</array>
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=gdiis freq=noraman m062x/6-31g(d,p) scrf=(smd,solvent=thf) em=g</scalar>
<list cmlx:templateRef="control">
<scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=11,26=3,38=1,112=195150/1,3</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=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55,124=31/1,2,3</scalar>
<scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
<scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=20,85=128/2,8</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=11,26=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=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55,124=31/1,2,3</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=2,8=3,13=1,38=5,53=20,85=128/2,8</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=11,26=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">cycloadditions opt</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
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</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/g16/l101.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="77">1 1 1 2 2 3 3 4 4 4 5 5 5 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="77">2 11 30 3 10 4 9 5 6 31 7 8 30 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 32 33 34 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
<array dataType="xsd:double" dictRef="cc:distance" size="77">1.3461 1.4938 1.4725 1.4637 1.3546 1.4975 1.2283 1.5796 1.0933 1.091 1.129 1.2853 1.645 1.6433 1.0916 1.0985 1.4491 1.3485 1.2187 1.523 1.5338 1.5296 1.5315 1.4718 1.0879 1.0867 1.0862 1.0859 1.0867 1.0868 1.0864 1.086 1.0878 1.4904 1.2103 1.3459 1.4288 1.0916 1.0863 1.0916 1.9344 1.9018 1.9007 1.5314 1.5316 1.5318 1.0887 1.0874 1.0904 1.087 1.0885 1.0899 1.0865 1.0878 1.0895 1.3936 1.3932 1.3837 1.0792 1.3839 1.0787 1.3847 1.0809 1.3846 1.0807 1.0804 1.3944 1.3951 1.3838 1.079 1.3837 1.0808 1.3855 1.0807 1.3851 1.0806 1.0807</array>
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</list>
<list cmlx:templateRef="angle">
<array dataType="xsd:string" dictRef="g:symbol" size="140">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="140">2 2 11 1 1 3 2 2 4 3 3 3 5 5 6 4 4 4 7 7 8 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 5 5 14 30 30 33 32 34 34 34 36 36 37 10 10 10 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69</array>
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<array dataType="xsd:integer" dictRef="g:atom3" size="140">11 30 30 3 10 10 4 9 9 5 6 31 6 31 31 7 8 30 8 30 30 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 5 14 32 14 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74</array>
<array dataType="xsd:double" dictRef="cc:angle" size="140">126.6719 123.5869 108.7862 121.1302 121.0999 117.6802 116.4991 121.2229 122.0893 112.0465 108.4297 110.2151 109.359 107.9377 108.8028 106.9121 115.4508 100.4591 114.9371 103.4744 113.979 134.907 111.0227 110.784 103.3942 108.7097 112.135 110.7484 126.2521 108.4576 125.2131 109.5159 110.6446 108.4896 108.7674 110.6151 108.8053 110.2695 109.7318 110.1126 108.716 109.0874 108.8908 111.5354 108.4142 110.8648 108.4089 109.2492 108.2767 110.1382 110.265 109.6218 109.1782 109.3706 108.2336 113.5182 123.0816 123.3902 108.3062 103.5881 115.6464 113.2333 108.352 107.8145 126.1415 111.6914 122.1613 116.5064 110.0253 105.4187 110.2109 111.3084 108.8712 110.9762 112.5936 99.5156 111.5954 111.2248 109.9489 111.6363 110.299 109.4806 111.3938 108.6085 108.2416 108.755 111.2312 110.6349 110.3694 108.2487 108.4239 107.8258 109.9257 110.8481 110.4079 108.6426 108.2828 108.6695 110.5268 110.7171 109.9646 108.9703 108.287 108.308 120.9506 121.723 117.321 121.5539 118.6035 119.8423 121.5588 119.2993 119.1417 120.1001 119.8279 120.072 120.097 119.8664 120.0365 119.3691 120.3082 120.3227 123.3401 119.0043 117.6534 121.3653 119.1299 119.4978 121.2356 120.6024 118.1288 120.0753 119.9124 120.0112 120.1995 118.6819 121.1146 119.4678 120.3628 120.1667</array>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="205">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="205">11 11 30 30 2 2 2 30 30 30 2 2 2 11 11 11 1 1 10 10 1 3 2 2 2 9 9 9 3 3 3 6 6 6 31 31 31 4 4 4 7 7 7 8 8 8 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 5 5 14 14 30 33 32 32 32 10 10 10 53 53 53 64 64 64 10 10 40 40 64 64 10 10 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="205">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="205">2 2 2 2 11 11 11 11 11 11 30 30 30 30 30 30 3 3 3 3 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 30 30 30 30 30 30 30 30 30 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="205">3 10 3 10 12 13 28 12 13 28 5 14 32 5 14 32 4 9 4 9 39 39 5 6 31 5 6 31 7 8 30 7 8 30 7 8 30 1 14 32 1 14 32 1 14 32 40 53 64 14 15 14 15 14 15 11 15 11 15 1 5 32 1 5 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="205">165.8269 -10.6492 -1.7144 -178.1905 -33.8085 87.0843 -154.237 135.2486 -103.8586 14.8201 34.6057 155.0989 -87.1786 -134.8631 -14.3699 103.3527 1.1205 -173.9879 177.7132 2.6048 83.4445 -93.1493 -36.1059 -156.8977 84.1067 138.9565 18.1648 -100.8308 171.4412 -59.3056 63.756 -68.3065 60.9467 -175.9918 49.911 179.1642 -57.7742 -61.5704 -175.8587 64.5913 -171.9613 73.7503 -45.7996 62.5119 -51.7765 -171.3264 93.7397 -148.3981 -30.4656 -9.5989 171.5133 -129.2669 51.8453 109.1046 -69.7832 -176.1445 2.7394 0.782 179.6659 8.5192 125.6111 -114.5312 -174.5144 -57.4225 62.4351 59.2287 178.9551 -61.2005 179.1161 -61.1575 58.6869 -61.5952 58.1312 177.9756 -60.5704 58.7176 177.444 178.3988 -62.3132 56.4132 58.9551 178.2431 -63.0305 -63.0172 57.5387 176.599 57.3182 177.8741 -63.0656 177.8847 -61.5594 57.501 114.7401 -64.0385 -5.4017 175.8197 -124.8226 56.3988 177.6251 -3.2414 55.8653 -125.0012 -67.0327 112.1008 179.782 -1.0446 59.1394 179.254 -60.9282 -75.1472 44.3074 164.63 174.1389 -66.4065 53.9161 49.9615 169.4161 -70.2613 -2.3191 178.5424 116.5624 -62.5761 -120.2211 60.6405 -131.4958 47.9451 102.8251 -77.7339 -21.1134 158.3276 -60.7978 59.5516 178.8098 179.2202 -60.4304 58.8278 61.3038 -178.3468 -59.0886 -61.4188 58.7064 179.1814 59.0712 179.1964 -60.3286 176.6611 -63.2137 57.2614 -64.6414 56.2039 175.8543 173.9303 -65.2244 54.4261 56.1076 176.9529 -63.3967 -179.139 0.6727 0.0361 179.8478 179.2414 -0.6117 0.073 -179.7801 -0.0905 179.8427 -179.8999 0.0333 -0.1279 179.9605 179.7254 -0.1862 0.0355 179.9833 -179.8976 0.0503 0.0716 -179.8763 179.983 0.0352 179.8308 0.7948 0.3828 -178.6532 -179.5894 -1.7215 -0.1166 177.7513 -0.1523 -179.7663 178.8802 -0.7338 -0.3807 178.8993 -178.2998 0.9802 -0.3517 -179.7592 179.2619 -0.1455 0.6143 -179.977 -178.6478 0.7608</array>
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</list>
</module>
</module>
<module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">754</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1340</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4946.8020314209</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">T</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   754 RedAO= T EigKep=  4.30D-04  NBF=   754</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   754 1.00D-06 EigRej= -1.00D+00 NBFU=   754</scalar>
</list>
</module>
<module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
<list cmlx:templateRef="berny">
<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
</list>
<module cmlx:templateRef="l103.localminsaddle">
<scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 38 out of a maximum of 432</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="216">0.00088 0.00140 0.00228 0.00320 0.00334 0.00354 0.00382 0.00386 0.00451 0.00723 0.00863 0.00935 0.01001 0.01149 0.01193 0.01313 0.01364 0.01452 0.01647 0.01685 0.01946 0.02027 0.02166 0.02228 0.02246 0.02265 0.02276 0.02280 0.02288 0.02291 0.02294 0.02296 0.02297 0.02299 0.02311 0.02379 0.02404 0.02416 0.02643 0.03192 0.03675 0.04082 0.04383 0.04459 0.04788 0.04980 0.05092 0.05212 0.05261 0.05294 0.05361 0.05413 0.05489 0.05504 0.05574 0.05597 0.05620 0.05650 0.05680 0.05696 0.05767 0.05779 0.05875 0.05956 0.06074 0.06297 0.06555 0.06716 0.07315 0.07433 0.07797 0.08506 0.08749 0.08850 0.09184 0.09283 0.09913 0.10166 0.10617 0.11535 0.13174 0.14030 0.14560 0.14720 0.15586 0.15736 0.15819 0.15888 0.15941 0.15957 0.15970 0.15992 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16005 0.16007 0.16014 0.16019 0.16020 0.16026 0.16029 0.16042 0.16056 0.16069 0.16084 0.16134 0.16166 0.16266 0.16453 0.16705 0.17164 0.18108 0.19292 0.19888 0.20292 0.20686 0.21253 0.21989 0.22003 0.22043 0.22116 0.23142 0.23353 0.23626 0.23871 0.24167 0.24498 0.24816 0.25173 0.25557 0.25616 0.26090 0.27274 0.28883 0.29022 0.29135 0.29393 0.29473 0.29627 0.30075 0.30568 0.30682 0.32008 0.32515 0.33072 0.33473 0.33870 0.34401 0.34447 0.34627 0.34642 0.34680 0.34745 0.34779 0.34833 0.34871 0.34980 0.34995 0.35059 0.35071 0.35150 0.35202 0.35222 0.35234 0.35243 0.35250 0.35285 0.35304 0.35375 0.35455 0.35603 0.35851 0.35881 0.35897 0.35908 0.35913 0.35944 0.35984 0.36077 0.36204 0.36420 0.36682 0.37324 0.38025 0.39467 0.41213 0.42908 0.43170 0.43390 0.43650 0.44196 0.47019 0.47115 0.47670 0.48152 0.48255 0.48320 0.48555 0.51878 0.53101 0.54283 0.55998 0.58286 0.67835 0.82825 0.91794 0.97359 0.99928 1.59166</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00005711 0.00000000</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000001</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="422">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205</array>
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</module>
<module cmlx:templateRef="l103.itemconverge">
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<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
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</list>
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<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77</array>
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<list cmlx:templateRef="angle">
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<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="204">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204</array>
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<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="204">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
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</module>
<scalar dictRef="l103.converged.count">1</scalar>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0090753846</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</property>
</atom>
<atom elementType="Si" id="a39" x3="-2.22027" y3="-0.402786" z3="-0.261031">
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</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">498.4095999999997</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.282,-.6689,.3257;.2981,-1.5285,.0017;.5663,-2.7121,-.8166;1.9862,-2.921,-1.2442;2.7179,-1.5566,-1.5575;1.9887,-3.5476,-2.1401;3.8099,-1.7977,-1.7126;2.1836,-.8432,-2.4834;-.3455,-3.4379,-1.2044;-.9858,-1.2905,.3623;1.117,.7053,.8876;.2192,1.1846,.4928;1.0461,.6725,1.9832;3.2505,.5618,-.0639;2.5343,2.8327,.6425;3.6846,3.0455,1.6344;3.4303,2.6208,2.6032;4.5826,2.5579,1.2649;3.884,4.1066,1.7531;1.2664,3.4986,1.1798;.9678,3.0755,2.1343;1.4683,4.5569,1.3217;.4476,3.3997,.4721;2.8744,3.4469,-.7186;2.9955,4.5224,-.6239;3.7934,3.0172,-1.106;2.0751,3.2346,-1.4252;2.327,1.3857,.4715;4.3708,.8745,-.4277;2.6882,-.8535,-.0706;2.5458,-3.4296,-.4578;3.5163,-1.6776,.8549;4.6767,-1.9822,.6949;2.821,-2.0522,1.9446;3.5174,-2.853,2.9013;4.3943,-2.3174,3.2695;2.8032,-3.0367,3.6989;3.8421,-3.7897,2.4441;-2.2203,-.4028,-.261;-3.3767,-1.4428,-1.4112;-2.6966,-1.6955,-2.7599;-2.4792,-.7604,-3.2732;-1.7619,-2.2341,-2.6229;-3.3389,-2.2995,-3.4015;-3.672,-2.7934,-.7521;-2.7474,-3.3478,-.613;-4.1445,-2.6556,.2188;-4.335,-3.3867,-1.3817;-4.7026,-.7209,-1.6706;-5.2669,-.6176,-.7479;-4.5271,.2672,-2.0903;-5.3044,-1.2911,-2.3774;-3.106,.0796,1.3513;-2.6507,-.3819,2.585;-4.2401,.8887,1.3503;-3.2958,-.0531,3.7641;-1.7751,-1.0123,2.6096;-4.8911,1.2249,2.5244;-4.6223,1.2607,.4127;-4.4209,.7537,3.7385;-2.9199,-.4286,4.7054;-5.7684,1.8552,2.4918;-4.9274,1.0123,4.6571;-1.5817,1.1252,-1.194;-2.0878,2.4097,-.998;-.5467,.9708,-2.1166;-1.5896,3.4946,-1.6977;-2.8736,2.5598,-.274;-.0409,2.0528,-2.8152;-.0945,.0027,-2.2793;-.5647,3.319,-2.6134;-1.9968,4.4805,-1.5246;.7732,1.889,-3.5067;-.1695,4.1637,-3.1596;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1326819 0.0844188 0.0770461</array>
</module>
</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">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-11.4991 7.4143 10.3725</array>
<scalar dataType="xsd:double" dictRef="x:dipole">17.1694</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-291.7975 -240.7029 -241.0408</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3438 18.2754 -13.7954</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-33.9504 17.1442 16.8062 -4.3438 18.2754 -13.7954</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-250.8352 68.8789 122.9526 32.1366 46.5273 86.6614 -8.2033 -1.2553 31.7754 -31.5863</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13052.4376 -6129.1535 -4491.7856 -103.1825 106.2399 -135.0589 -215.2876 21.4369 -155.2880 -3007.0716 -2665.4229 -1748.7348 28.4445 73.3998 -59.4757</array>
</list>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</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="-1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.281503" y3="-0.595969" z3="0.493054">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.308732" y3="-1.496423" z3="0.286269">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.576433" y3="-2.748105" z3="-0.45246">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="1.980712" y3="-2.968976" z3="-0.938971">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="2.636348" y3="-1.609686" z3="-1.404757">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="1.941384" y3="-3.668209" z3="-1.778371">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="3.723691" y3="-1.825871" z3="-1.588781">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="1.993894" y3="-0.999132" z3="-2.352281">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="-0.341239" y3="-3.51306" z3="-0.726547">
<property dictRef="g:atomicType">
<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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</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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<scalar dataType="xsd:integer">0</scalar>
</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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</property>
</atom>
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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">
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</property>
</atom>
<atom elementType="Si" id="a39" x3="-2.221265" y3="-0.486416" z3="-0.1752">
<property dictRef="g:atomicType">
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</property>
</atom>
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</property>
</atom>
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</atom>
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</atom>
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</atom>
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</atom>
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<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1352878 0.0845281 0.0766628</array>
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</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
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</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1353811 0.0829913 0.0723022</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
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<bondArray/>
<formula concise="C30H36NO6Si"/>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
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</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1308757 0.0782724 0.0696227</array>
</module>
</module>
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</module>
<module cmlx:templateRef="l202.orient">
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</module>
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</module>
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</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.297,-.6067,.4543;.3635,-1.5206,.1659;.7244,-2.7694,-.5656;2.1494,-2.9089,-1.0565;2.7408,-1.5228,-1.4524;2.1197,-3.558,-1.9364;3.8419,-1.6389,-1.611;2.0641,-.9414,-2.4059;-.1188,-3.6292,-.7691;-.9507,-1.3703,.4989;1.0659,.7736,.9935;.0677,1.1496,.76;1.2009,.8111,2.087;3.1255,.7441,-.1589;2.2627,2.9974,.521;3.2764,3.2313,1.6467;2.9397,2.7546,2.5738;4.2479,2.8142,1.3692;3.3965,4.3027,1.8377;.9034,3.5884,.9031;.5332,3.1955,1.8549;1.0052,4.6726,1.0061;.1592,3.3852,.1248;2.7279,3.6746,-.7729;2.7614,4.7581,-.6191;3.7147,3.3235,-1.0704;2.0198,3.4605,-1.5792;2.1064,1.5421,.3044;4.1998,1.1329,-.5857;2.708,-.7153,-.0078;2.7314,-3.4233,-.2767;3.6561,-1.4124,.9296;4.8516,-1.4915,.7628;3.0331,-2.0176,1.9638;3.8858,-2.7928,2.8051;4.6539,-2.1653,3.2633;3.2416,-3.2208,3.5724;4.3719,-3.5882,2.2343;-2.2108,-.5277,-.2306;-3.221,-1.7237,-1.2952;-2.4524,-2.0313,-2.5891;-2.3377,-1.1382,-3.2128;-1.4579,-2.4406,-2.3861;-3.0044,-2.7783,-3.1763;-3.4366,-3.021,-.5047;-2.4772,-3.4959,-.281;-3.9654,-2.8353,.4385;-4.0452,-3.7225,-1.0921;-4.5786,-1.1093,-1.6615;-5.2249,-.9976,-.785;-4.4736,-.1274,-2.1411;-5.1003,-1.7646,-2.372;-3.1721,.1001,1.2647;-2.6523,-.1185,2.5506;-4.3828,.8072,1.165;-3.3115,.3444,3.6881;-1.7175,-.6616,2.6582;-5.0449,1.2745,2.2982;-4.822,1.0048,.1904;-4.5103,1.0421,3.5639;-2.8883,.16,4.6712;-5.9781,1.8196,2.1926;-5.0258,1.4044,4.4484;-1.5705,.914,-1.2541;-2.2254,2.1572,-1.2545;-.4169,.7711,-2.0473;-1.7634,3.2179,-2.0331;-3.1035,2.3118,-.6321;.0609,1.8425,-2.8004;.1744,-.1466,-2.0772;-.6137,3.0624,-2.8062;-2.2914,4.1671,-2.0232;.975,1.7077,-3.3712;-.2407,3.8918,-3.4007;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1336084 0.0859620 0.0767941</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   736   736   736   736   736 MxSgAt=    74 MxSgA2=    74.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   754 RedAO= T EigKep=  4.54D-04  NBF=   754</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   754 1.00D-06 EigRej= -1.00D+00 NBFU=   754</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   728   727   728   728   728 MxSgAt=    74 MxSgA2=    74.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l401"/>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-4.52408490e+00 2.91700946e+00 4.08084708e+00</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="74">6 6 6 6 6 1 1 8 8 8 6 1 1 6 6 6 1 1 1 6 1 1 1 6 1 1 1 7 8 6 1 6 8 8 6 1 1 1 14 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005334167 -0.001456196 -0.005295653</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008153432 0.004548369 0.015053617</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002819543 0.002663050 -0.013359607</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005125433 0.009180804 -0.000142733</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010030272 0.000692090 -0.004331167</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030118 -0.001364002 -0.000234547</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000871334 -0.006083555 0.002988392</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.016190132 0.008744690 -0.000368409</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002294606 -0.000770428 0.005050975</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005913801 -0.007938444 -0.005313180</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659570 -0.010236133 0.002796887</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000362399 -0.000475315 0.002295470</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001485715 -0.001708351 0.001699225</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006847470 -0.000154737 -0.011222889</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003883312 0.003666975 0.003938060</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003146128 0.001634619 -0.004246717</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000284543 -0.004638315 0.001800091</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002883481 0.001041531 -0.001446212</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000332350 0.002075641 0.005378318</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004662335 0.001398215 -0.005530291</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000574459 -0.005271585 0.001725918</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000125301 0.001964062 0.003996995</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005439194 0.000719912 -0.001541872</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002707454 -0.003480506 -0.001465701</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000889699 0.002737617 0.004789661</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002421255 0.001649099 -0.001070359</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004224136 0.001041472 -0.001155769</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.012100034 0.001356114 0.006456374</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004989133 0.005431292 -0.000458872</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004757822 0.006954559 -0.006304189</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002032358 -0.006398580 -0.003281902</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008773051 -0.006525181 0.004332305</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001639449 0.000771287 -0.001124638</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001144459 -0.007450666 0.000769873</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001014730 0.007733673 -0.001560533</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000896294 -0.001536352 0.000777037</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000923465 -0.002250211 0.000324412</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000488111 -0.001418676 -0.000802157</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.024568137 0.002772698 0.004683372</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003698419 -0.000440461 0.000446330</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004670604 -0.000908197 0.005578370</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001503510 0.004890265 0.000578874</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004506882 0.000608901 -0.002555883</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003998970 -0.000338513 -0.003390124</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005325110 0.003429316 0.005246288</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004616854 -0.001389408 -0.001975393</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001814184 -0.005481427 0.001963937</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004271373 -0.000484391 -0.003352662</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.009505578 -0.001042737 0.004035703</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004196192 -0.003507113 0.003335900</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003504699 0.005075512 0.003559295</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003067131 0.000340586 -0.004042154</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302742 0.010588458 -0.009111126</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005769602 0.001746758 -0.004714586</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060041 0.003268056 -0.000950707</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003109885 -0.004795476 0.001886060</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004995060 -0.001183542 -0.001844599</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005988856 0.000092474 0.003867841</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005410650 0.004214369 -0.000017620</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704401 -0.002575841 0.002558294</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002399660 -0.002790416 0.000777286</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003408494 0.000353262 0.001871853</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074516 -0.002608658 0.002732602</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001431189 -0.011897280 -0.005707834</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002012302 -0.007478752 0.000790937</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002107890 -0.002873482 -0.006609681</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003095707 0.003372376 0.005080941</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003356601 -0.002783390 0.004599660</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003492263 0.003388252 -0.003502770</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006443718 -0.000057607 -0.004955444</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000490999 0.004122410 0.001335124</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002100537 0.000892540 0.003329222</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002232265 0.003045002 -0.001115704</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000180632 0.003587620 0.001672183</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.024568137</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004717610</scalar>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/g16/l716.exe)</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531642266</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531769963</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001276961</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531777116</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071529</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531777301</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001859</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531777429</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001275</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531777438</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531777444</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1959.97531777</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.944848820666e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.452478405074e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.663009685351e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  4294967296 LenX=  4293808499 LenY=  4293239229</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT124435.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Wed Jul  8 23:26:42 2026</scalar>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="74">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
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</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="74">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="74">0.074705 0.250828 0.423015 -0.317417 0.294773 0.121269 0.013796 -0.731997 -0.511120 -0.670400 -0.053110 0.151442 0.143903 0.656729 0.129945 -0.347717 0.117063 0.138209 0.119845 -0.354164 0.126644 0.126189 0.120138 -0.344274 0.110181 0.148235 0.113480 -0.519210 -0.569371 -0.316614 0.114642 0.666539 -0.512352 -0.505942 -0.127463 0.143439 0.148659 0.143708 0.805292 -0.176516 -0.358039 0.117997 0.136895 0.104835 -0.365249 0.151124 0.115940 0.099965 -0.359500 0.118814 0.123168 0.112576 -0.116199 -0.164690 -0.156772 -0.138323 0.143974 -0.143338 0.132196 -0.147824 0.143863 0.143934 0.145327 -0.141071 -0.163403 -0.145352 -0.145290 0.120028 -0.144517 0.162245 -0.147152 0.137062 0.142350 0.139422</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
</module>
</property>
<property>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-4.30606045e+00 2.59389233e+00 3.83917631e+00</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.9449 6.5930 9.7582</array>
<scalar dataType="xsd:double" dictRef="x:dipole">16.0774</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-283.5088 -243.6439 -240.6314</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.5532 19.0397 -9.7260</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-27.5807 12.2841 15.2967 -9.5532 19.0397 -9.7260</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-242.6111 64.1227 118.4545 40.3352 21.6547 80.9648 -2.3752 4.4470 24.6924 -32.8392</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12747.7287 -6392.6316 -4313.1157 -264.3057 124.2815 -165.2729 -189.5308 23.2765 -112.2921 -2943.5507 -2606.3309 -1725.4456 20.2517 106.4714 -85.0329</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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</property>
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</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a61" x3="-2.888272" y3="0.159961" z3="4.67116">
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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">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a65" x3="-2.225378" y3="2.157188" z3="-1.254527">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a67" x3="-1.763444" y3="3.217855" z3="-2.033067">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a68" x3="-3.103467" y3="2.311752" z3="-0.632069">
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<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a69" x3="0.060936" y3="1.842535" z3="-2.800399">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a70" x3="0.174419" y3="-0.146611" z3="-2.077196">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a71" x3="-0.613743" y3="3.062361" z3="-2.806168">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a72" x3="-2.291352" y3="4.167086" z3="-2.023214">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a73" x3="0.974962" y3="1.707653" z3="-3.371224">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a74" x3="-0.240701" y3="3.891842" z3="-3.400746">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">498.4095999999997</scalar>
</property>
<formula convention="iupac:inchi" inline="InChI=1/30C.N.6O.Si.36H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;11;14;15;16;20;24;30;32;35;40;41;45;49;53;54;55;56;58;60;64;65;66;67;69;71;28;8;9;10;29;33;34;39;6;7;12;13;17;18;19;21;22;23;25;26;27;31;36;37;38;42;43;44;46;47;48;50;51;52;57;59;61;62;63;68;70;72;73;74/rA:74nC0C0C0C0C0H0H0O0O0O0C0H0H0C0C0C0H0H0H0C0H0H0H0C0H0H0H0N0O0C0H0C0O0O0C0H0H0H0Si0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.297,-.6067,.4543;.3635,-1.5206,.1659;.7244,-2.7694,-.5656;2.1494,-2.9089,-1.0565;2.7408,-1.5228,-1.4524;2.1197,-3.558,-1.9364;3.8419,-1.6389,-1.611;2.0641,-.9414,-2.4059;-.1188,-3.6292,-.7691;-.9507,-1.3703,.4989;1.0659,.7736,.9935;.0677,1.1496,.76;1.2009,.8111,2.087;3.1255,.7441,-.1589;2.2627,2.9974,.521;3.2764,3.2313,1.6467;2.9397,2.7546,2.5738;4.2479,2.8142,1.3692;3.3965,4.3027,1.8377;.9034,3.5884,.9031;.5332,3.1955,1.8549;1.0052,4.6726,1.0061;.1592,3.3852,.1248;2.7279,3.6746,-.7729;2.7614,4.7581,-.6191;3.7147,3.3235,-1.0704;2.0198,3.4605,-1.5792;2.1064,1.5421,.3044;4.1998,1.1329,-.5857;2.708,-.7153,-.0078;2.7314,-3.4233,-.2767;3.6561,-1.4124,.9296;4.8516,-1.4915,.7628;3.0331,-2.0176,1.9638;3.8858,-2.7928,2.8051;4.6539,-2.1653,3.2633;3.2416,-3.2208,3.5724;4.3719,-3.5882,2.2343;-2.2108,-.5277,-.2306;-3.221,-1.7237,-1.2952;-2.4524,-2.0313,-2.5891;-2.3377,-1.1382,-3.2128;-1.4579,-2.4406,-2.3861;-3.0044,-2.7783,-3.1763;-3.4366,-3.021,-.5047;-2.4772,-3.4959,-.281;-3.9654,-2.8353,.4385;-4.0452,-3.7225,-1.0921;-4.5786,-1.1093,-1.6615;-5.2249,-.9976,-.785;-4.4736,-.1274,-2.1411;-5.1003,-1.7646,-2.372;-3.1721,.1001,1.2647;-2.6523,-.1185,2.5506;-4.3828,.8072,1.165;-3.3115,.3444,3.6881;-1.7175,-.6616,2.6582;-5.0449,1.2745,2.2982;-4.822,1.0048,.1904;-4.5103,1.0421,3.5639;-2.8883,.16,4.6712;-5.9781,1.8196,2.1926;-5.0258,1.4044,4.4484;-1.5705,.914,-1.2541;-2.2254,2.1572,-1.2545;-.4169,.7711,-2.0473;-1.7634,3.2179,-2.0331;-3.1035,2.3118,-.6321;.0609,1.8425,-2.8004;.1744,-.1466,-2.0772;-.6137,3.0624,-2.8062;-2.2914,4.1671,-2.0232;.975,1.7077,-3.3712;-.2407,3.8918,-3.4007;</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">cycloadditions opt</scalar>
</module>
<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="74">12 12 12 12 12 1 1 16 16 16 12 1 1 12 12 12 1 1 1 12 1 1 1 12 1 1 1 14 16 12 1 12 16 16 12 1 1 1 28 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="74">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="74">0 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 2 0 0 1 0 0 0 0 1 1 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="74">3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 5.6000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.2500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/g16/l101.exe)</scalar>
<scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/scratch/nsoisaeng/19399/Gau-703182.chk"</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="77">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="77">1 1 1 2 2 3 3 4 4 4 5 5 5 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 32 32 34 35 35 35 39 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 54 54 55 55 56 56 58 58 60 64 64 65 65 66 66 67 67 69 69 71</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="77">2 11 30 3 10 4 9 5 6 31 7 8 30 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 32 33 34 35 36 37 38 40 53 64 41 45 49 42 43 44 46 47 48 50 51 52 54 55 56 57 58 59 60 61 60 62 63 65 66 67 68 69 70 71 72 71 73 74</array>
<array dataType="xsd:double" dictRef="cc:distance" size="77">1.3378 1.4998 1.4887 1.4916 1.364 1.5136 1.2214 1.5581 1.0938 1.1007 1.1185 1.3058 1.6553 1.6823 1.0919 1.1024 1.4656 1.3747 1.2196 1.5255 1.5328 1.5307 1.5327 1.4796 1.0955 1.0931 1.0949 1.0942 1.0938 1.0959 1.0949 1.0889 1.0942 1.5045 1.2097 1.3506 1.4267 1.0926 1.0895 1.0931 1.8932 1.8852 1.8804 1.5361 1.5344 1.5346 1.0953 1.0944 1.0989 1.0935 1.0972 1.0989 1.0947 1.0978 1.0984 1.404 1.4057 1.3939 1.0865 1.3931 1.0871 1.3926 1.086 1.3936 1.0859 1.0859 1.4052 1.4072 1.3945 1.0874 1.394 1.0922 1.3942 1.0862 1.394 1.086 1.0866</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="140">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="140">2 2 11 1 1 3 2 2 4 3 3 3 5 5 6 4 4 4 7 7 8 2 1 1 1 12 12 13 28 28 29 16 16 16 20 20 24 15 15 15 17 17 18 15 15 15 21 21 22 15 15 15 25 25 26 11 11 14 1 1 1 5 5 14 30 30 33 32 34 34 34 36 36 37 10 10 10 40 40 53 39 39 39 41 41 45 40 40 40 42 42 43 40 40 40 46 46 47 40 40 40 50 50 51 39 39 54 53 53 56 53 53 58 54 54 60 55 55 60 56 56 58 39 39 65 64 64 67 64 64 69 65 65 71 66 66 71 67 67 69</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 10 11 11 11 11 11 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 30 30 30 32 32 32 34 35 35 35 35 35 35 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 60 60 60 64 64 64 65 65 65 66 66 66 67 67 67 69 69 69 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="140">11 30 30 3 10 10 4 9 9 5 6 31 6 31 31 7 8 30 8 30 30 39 12 13 28 13 28 28 29 30 30 20 24 28 24 28 28 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 14 15 15 5 14 32 14 32 32 33 34 34 35 36 37 38 37 38 38 40 53 64 53 64 64 41 45 49 45 49 49 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 55 56 57 57 58 59 59 60 61 61 60 62 62 58 63 63 65 66 66 67 68 68 69 70 70 71 72 72 71 73 73 69 74 74</array>
<array dataType="xsd:double" dictRef="cc:angle" size="140">126.7743 122.9971 108.9518 120.5849 122.9827 116.4285 117.6439 120.2682 122.0791 110.9635 106.8587 108.1237 109.5048 113.2728 107.8709 108.5033 112.6381 101.8125 116.9229 101.1794 114.1951 132.145 112.3905 111.6497 101.7788 108.2016 111.5885 111.1993 125.8647 108.6063 125.5006 110.1836 110.5972 109.1122 108.0409 108.8167 110.0646 110.5981 110.0717 110.4925 108.7784 108.1702 108.6713 112.2688 108.8803 110.7422 107.7898 108.7535 108.286 109.1462 111.3005 109.8286 109.2505 108.4828 108.7826 112.3587 121.4569 122.818 108.9804 102.7296 115.9573 112.0136 107.7726 109.4224 124.5549 113.2076 122.1509 114.7918 110.8212 105.9826 110.6855 110.2409 108.9215 110.1697 109.0943 101.8167 111.4036 112.6033 111.0992 110.4871 109.4649 108.6271 110.6909 109.57 108.7675 109.7071 111.6374 111.9139 109.569 108.385 107.6179 107.5409 110.4402 111.5591 110.0058 108.6983 108.5448 107.4951 111.8397 112.1962 109.6172 108.3646 107.3565 107.2475 119.066 123.3979 117.5239 121.3757 119.147 119.4772 121.361 120.1982 118.4404 120.0472 119.8667 120.0861 120.0336 119.851 120.1154 119.6583 120.2098 120.1318 121.3197 120.5386 118.1414 121.2495 120.1278 118.6191 120.4982 122.9931 116.4501 119.8639 119.9109 120.2182 120.5872 118.489 120.9199 119.6322 120.0928 120.2715</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="140">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="205">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="205">11 11 30 30 2 2 2 30 30 30 2 2 2 11 11 11 1 1 10 10 1 3 2 2 2 9 9 9 3 3 3 6 6 6 31 31 31 4 4 4 7 7 7 8 8 8 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 28 29 29 29 20 20 20 24 24 24 28 28 28 16 16 16 24 24 24 28 28 28 16 16 16 20 20 20 28 28 28 16 16 20 20 24 24 1 1 5 5 14 14 30 33 32 32 32 10 10 10 53 53 53 64 64 64 10 10 40 40 64 64 10 10 40 40 53 53 39 39 39 45 45 45 49 49 49 39 39 39 41 41 41 49 49 49 39 39 39 41 41 41 45 45 45 39 39 55 55 39 39 54 54 53 53 57 57 53 53 59 59 54 54 61 61 55 55 62 62 39 39 66 66 39 39 65 65 64 64 68 68 64 64 70 70 65 65 72 72 66 66 73 73</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="205">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 30 30 30 30 30 30 32 32 34 34 34 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 53 53 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 64 64 64 64 64 64 64 64 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="205">2 2 2 2 11 11 11 11 11 11 30 30 30 30 30 30 3 3 3 3 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 30 30 30 30 30 30 30 30 30 39 39 39 28 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 34 34 35 35 35 40 40 40 40 40 40 40 40 40 53 53 53 53 53 53 64 64 64 64 64 64 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 49 49 49 49 49 49 49 49 49 54 54 54 54 55 55 55 55 56 56 56 56 58 58 58 58 60 60 60 60 60 60 60 60 65 65 65 65 66 66 66 66 67 67 67 67 69 69 69 69 71 71 71 71 71 71 71 71</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="205">3 10 3 10 12 13 28 12 13 28 5 14 32 5 14 32 4 9 4 9 39 39 5 6 31 5 6 31 7 8 30 7 8 30 7 8 30 1 14 32 1 14 32 1 14 32 40 53 64 14 15 14 15 14 15 11 15 11 15 1 5 32 1 5 32 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 11 14 11 14 11 14 33 34 33 34 33 34 35 35 36 37 38 41 45 49 41 45 49 41 45 49 54 55 54 55 54 55 65 66 65 66 65 66 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 50 51 52 50 51 52 50 51 52 56 57 56 57 58 59 58 59 60 61 60 61 60 62 60 62 58 63 58 63 56 63 56 63 67 68 67 68 69 70 69 70 71 72 71 72 71 73 71 73 69 74 69 74 67 74 67 74</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="205">170.2046 -9.0599 4.5664 -174.6981 -23.9576 97.8453 -143.4564 143.3359 -94.8612 23.8371 30.307 149.2582 -91.4583 -137.5665 -18.6153 100.6682 -4.6135 176.4472 174.6976 -4.2418 81.566 -97.727 -32.9212 -152.2428 91.8713 145.9977 26.676 -89.2098 168.8467 -60.0895 62.6543 -73.4309 57.6328 -179.6234 47.0159 178.0797 -59.1765 -61.5965 -174.576 65.0097 -173.4249 73.5956 -46.8188 60.0769 -52.9026 -173.317 97.1891 -143.6046 -25.8252 -20.6385 179.5388 -140.7033 59.474 98.3805 -61.4422 -168.405 -8.8992 9.7367 169.2425 5.7131 122.5206 -118.0293 -176.1367 -59.3292 60.1209 60.1283 -179.6425 -59.6144 179.5112 -60.2597 59.7684 -59.2827 60.9464 -179.0255 -55.5763 63.6964 -177.3501 -176.5019 -57.2293 61.7243 64.0143 -176.713 -57.7595 -63.8417 56.8194 177.3472 56.826 177.4871 -61.9851 175.518 -63.8209 56.7069 92.3762 -65.3163 -27.879 174.4285 -146.094 56.2135 -173.6827 9.6473 63.912 -112.7581 -58.1194 125.2106 174.4574 -2.3034 61.142 -179.258 -59.817 -75.7839 43.8218 164.3321 171.9533 -68.4409 52.0693 47.412 167.0177 -72.472 5.2975 -176.0076 121.9844 -59.3207 -113.1387 65.5561 -139.2661 40.9272 98.874 -80.9328 -26.8547 153.3385 -64.7595 56.9298 176.1242 176.2162 -62.0945 57.0999 56.2969 177.9863 -62.8193 -61.7485 59.2567 178.4559 57.7916 178.7968 -62.004 177.1344 -61.8604 57.3388 -67.587 54.4261 173.464 172.112 -65.875 53.163 52.2779 174.291 -66.6711 178.9146 -1.1893 0.1433 -179.9606 -178.7337 1.0114 -0.0201 179.7251 -0.1209 179.8884 179.9832 -0.0074 -0.1254 179.8903 -179.875 0.1407 -0.0283 -179.9707 179.9623 0.0199 0.1494 -179.9081 -179.8664 0.0761 -178.8047 1.8941 1.0066 -178.2947 -179.6695 -2.5528 0.5177 177.6343 -1.469 179.4906 177.8426 -1.1978 -1.5888 177.7036 -178.8879 0.4045 0.3888 -178.9327 179.4262 0.1047 1.1276 -179.552 -178.1474 1.1729</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="205">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="216">-0.00013 0.00079 0.00214 0.00258 0.00325 0.00352 0.00371 0.00380 0.00397 0.00406 0.00536 0.00608 0.00672 0.00752 0.00928 0.01044 0.01094 0.01301 0.01370 0.01402 0.01610 0.01763 0.01788 0.01811 0.01872 0.02206 0.02266 0.02291 0.02336 0.02535 0.02567 0.02576 0.02579 0.02719 0.02760 0.02792 0.02837 0.02885 0.02893 0.02923 0.03427 0.03492 0.03632 0.03732 0.03836 0.03965 0.04237 0.04353 0.04480 0.04523 0.04548 0.04590 0.04613 0.04627 0.04636 0.04655 0.04682 0.04710 0.04730 0.04777 0.04796 0.04913 0.04966 0.05126 0.05193 0.05567 0.05772 0.05798 0.06098 0.06205 0.06544 0.06900 0.06928 0.07690 0.08026 0.08368 0.08405 0.08696 0.09382 0.09742 0.09848 0.10607 0.10636 0.10726 0.11334 0.11382 0.11563 0.11802 0.11951 0.12061 0.12108 0.12163 0.12189 0.12218 0.12273 0.12451 0.12568 0.12790 0.12956 0.12968 0.13187 0.13208 0.13402 0.13831 0.14077 0.14122 0.14500 0.14530 0.14687 0.14833 0.14985 0.15204 0.15502 0.16130 0.16860 0.17034 0.17439 0.17569 0.17793 0.18043 0.18191 0.18449 0.18700 0.18795 0.18839 0.18968 0.18975 0.18997 0.19228 0.20000 0.20795 0.21164 0.21256 0.21598 0.22089 0.22386 0.23083 0.23226 0.24468 0.25110 0.26180 0.26389 0.26760 0.27593 0.27795 0.27962 0.28264 0.28501 0.28800 0.28956 0.29119 0.29564 0.30340 0.30867 0.31189 0.31687 0.32243 0.33208 0.33340 0.33386 0.33513 0.33962 0.34007 0.34194 0.34217 0.34290 0.34382 0.34398 0.34567 0.34609 0.34670 0.34728 0.34771 0.34797 0.34861 0.34908 0.34972 0.35143 0.35146 0.35262 0.35378 0.35630 0.36171 0.36296 0.36359 0.36442 0.36526 0.36551 0.36660 0.36682 0.36784 0.36827 0.37407 0.37942 0.39836 0.40413 0.42163 0.42454 0.42650 0.43025 0.44427 0.45639 0.47971 0.48282 0.48345 0.48584 0.49235 0.52067 0.52378 0.54730 0.57731 0.63381 0.85548 0.86089 0.91855 1.56811</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 85.48 degrees.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054344 0.00000016</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000004 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
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</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">0.000009 0.000001 0.002534 0.000543</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-2.084144e-09</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">6-31G(d,p)</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<list cmlx:templateRef="symmadaptcart">
<array dataType="xsd:integer" dictRef="cc:adapted" size="1">754</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">754</array>
<array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
</list>
<scalar dataType="xsd:integer" dictRef="cc:basiscount">754</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">1340</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">754</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">143</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">143</scalar>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">4956.9705547701</scalar>
<scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</scalar>
<scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
<scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
<scalar dataType="xsd:string" dictRef="g:big">T</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
<scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
</module>
<module cmlx:templateRef="l301.dispersion">
<scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
<scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0091173408</scalar>
</module>
<module cmlx:templateRef="l301.pcm.standard">
<scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
<scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
<scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
<scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
<scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
<scalar dataType="xsd:string" dictRef="g:solvent">TetraHydroFuran</scalar>
<scalar dataType="xsd:double" dictRef="g:eps">7.425700</scalar>
<scalar dataType="xsd:double" dictRef="g:epsinfinity">1.974025</scalar>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l202.stoich">
<scalar cmlx:templateRef="stoich" dataType="xsd:string" dictRef="g:stoichiometry">C30H36NO6Si(1-)</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
<scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1336084 0.0859620 0.0767941</array>
</module>
</module>
<module cmlx:templateRef="l302">
<module cmlx:templateRef="l302.basis">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBasis=   754 RedAO= T EigKep=  4.54D-04  NBF=   754</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NBsUse=   754 1.00D-06 EigRej= -1.00D+00 NBFU=   754</scalar>
</list>
</module>
<module cmlx:templateRef="l302.basis2">
<list cmlx:templateRef="basis">
<scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
<scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   728   727   728   728   728 MxSgAt=    74 MxSgA2=    74.</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l303.basis">
<list cmlx:templateRef="l303">
<scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
</list>
</module>
<module cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
<module cmlx:templateRef="l502.cycle">
<list cmlx:templateRef="cycle">
<list>
<scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
<scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
</list>
</list>
<module cmlx:templateRef="l502.e">
<list cmlx:templateRef="l502.e">
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.97531777440</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1959.97531777</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.944848812706e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.452478404333e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.663009685895e+03</scalar>
</list>
</list>
</module>
</module>
<list cmlx:templateRef="l502">
<scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">NGot=  4294967296 LenX=  4293808499 LenY=  4293239229</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
<scalar dataType="xsd:string" dictRef="g:l502"/>
</list>
</module>
<module cmlx:templateRef="l1101">
<list cmlx:templateRef="l1101">
<scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    74.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     75 centers per pass.</scalar>
</list>
</module>
<module cmlx:templateRef="l1102">
<list cmlx:templateRef="l1102">
<scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
<scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
</list>
</module>
<module cmlx:templateRef="l1002.minotr">
<list cmlx:templateRef="l1002">
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   7.4257, EpsInf=   1.9740)</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">22340 words used for storage of precomputed grid.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integrals replicated using symmetry.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    4294967296 using IRadAn=       1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf= 850000000 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  0 Test12= 8.74D-14 1.00D-09 XBig12= 2.19D+02 4.04D+00.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  1 Test12= 8.74D-14 1.00D-09 XBig12= 2.45D+01 8.42D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 3.73D-01 5.75D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 4.28D-03 5.39D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 2.80D-05 3.82D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 1.15D-07 2.25D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">137 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 3.71D-10 1.01D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">14 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 1.13D-12 6.23D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 3.71D-15 4.25D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1486 with   225 vectors.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      462.08 Bohr**3.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
</list>
</module>
<module cmlx:templateRef="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">490.348 -18.958 457.059 -25.537 0.438 438.827</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">462.813 -16.397 424.992 -26.015 -3.818 422.703</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/g16/l716.exe)</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT57704.500S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:string">Thu Jul  9 00:27:30 2026</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="143">-67.02260 -19.65988 -19.62991 -19.60249 -19.60176 -19.57754 -19.47725 -14.75686 -10.65174 -10.61860 -10.60594 -10.57940 -10.57450 -10.57196 -10.56276 -10.54662 -10.54178 -10.54099 -10.53896 -10.53838 -10.53759 -10.53603 -10.53526 -10.53323 -10.53161 -10.52597 -10.52498 -10.52366 -10.51936 -10.51847 -10.51771 -10.51635 -10.51586 -10.51249 -10.50763 -10.50689 -10.50507 -10.50178 -5.54837 -3.85979 -3.85775 -3.85665 -1.20517 -1.14363 -1.12688 -1.11631 -1.10687 -1.02929 -1.00040 -0.94224 -0.93192 -0.91401 -0.87938 -0.86461 -0.82718 -0.82681 -0.82000 -0.81528 -0.81321 -0.80319 -0.77739 -0.76844 -0.75811 -0.75205 -0.74744 -0.74463 -0.67888 -0.67447 -0.67003 -0.65794 -0.65377 -0.64963 -0.63659 -0.62551 -0.60572 -0.59290 -0.57931 -0.56806 -0.56573 -0.55542 -0.54485 -0.54011 -0.52758 -0.52147 -0.51987 -0.51129 -0.51043 -0.50432 -0.49921 -0.49547 -0.49287 -0.48930 -0.48524 -0.48118 -0.47918 -0.47653 -0.47133 -0.47069 -0.46705 -0.46235 -0.45699 -0.45434 -0.45007 -0.44438 -0.43848 -0.43467 -0.42766 -0.42665 -0.42504 -0.42244 -0.42025 -0.41479 -0.41395 -0.40950 -0.40516 -0.40456 -0.40079 -0.39705 -0.39440 -0.38685 -0.38005 -0.37948 -0.37491 -0.37239 -0.36968 -0.36536 -0.36214 -0.35584 -0.35196 -0.34268 -0.32843 -0.32592 -0.30808 -0.29329 -0.28945 -0.28812 -0.28605 -0.28343 -0.27836 -0.26743 -0.25611 -0.20533 -0.20334</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="611">0.01853 0.02643 0.03930 0.04241 0.05191 0.07235 0.11306 0.11696 0.13113 0.13756 0.14543 0.15533 0.16078 0.16791 0.17350 0.17760 0.18060 0.19316 0.19489 0.19912 0.20209 0.20322 0.20718 0.21154 0.21271 0.21957 0.22226 0.22553 0.22797 0.22935 0.23307 0.23404 0.23566 0.23800 0.24178 0.24328 0.24860 0.25140 0.25451 0.25503 0.25831 0.26040 0.26473 0.27003 0.27033 0.27519 0.27601 0.27883 0.28184 0.28766 0.28932 0.29319 0.29614 0.30076 0.30262 0.30683 0.30965 0.31110 0.31782 0.32476 0.32875 0.33357 0.33470 0.34052 0.35030 0.35928 0.36199 0.36388 0.36748 0.37402 0.38031 0.38711 0.39390 0.39730 0.40870 0.42043 0.43315 0.44824 0.45408 0.46903 0.47962 0.49212 0.50195 0.50368 0.51171 0.51665 0.52908 0.53206 0.53729 0.55512 0.55574 0.57015 0.57423 0.57933 0.58446 0.59323 0.59710 0.60005 0.60275 0.60736 0.61174 0.61871 0.62266 0.62858 0.63113 0.63587 0.64222 0.64637 0.65090 0.65284 0.65640 0.66089 0.66331 0.66904 0.67206 0.67467 0.67594 0.67762 0.68127 0.68408 0.68973 0.69297 0.69417 0.69965 0.70326 0.71356 0.71481 0.72004 0.72394 0.73355 0.73418 0.73643 0.74045 0.74366 0.74793 0.75223 0.75746 0.76467 0.77024 0.77404 0.77634 0.77879 0.78750 0.79337 0.80177 0.80683 0.81599 0.83185 0.83574 0.84490 0.85064 0.85442 0.86137 0.87092 0.87705 0.87973 0.88914 0.89086 0.89465 0.89994 0.90210 0.90300 0.90525 0.90836 0.91108 0.91239 0.91897 0.92157 0.92516 0.92828 0.93036 0.93329 0.93711 0.93801 0.94051 0.94496 0.94843 0.95493 0.95890 0.96146 0.96417 0.96851 0.97208 0.97326 0.97542 0.97895 0.98327 0.98897 0.99127 0.99236 0.99481 0.99934 1.00168 1.00618 1.01543 1.01975 1.02119 1.02243 1.02503 1.03215 1.03631 1.03765 1.04211 1.04772 1.05389 1.05491 1.05750 1.06438 1.07307 1.07923 1.08511 1.09491 1.09622 1.10215 1.10458 1.11299 1.11601 1.12985 1.13769 1.14393 1.14956 1.15820 1.16215 1.16612 1.17312 1.17650 1.18442 1.18913 1.19595 1.19928 1.21441 1.21757 1.22150 1.22596 1.23817 1.24961 1.26088 1.27285 1.27733 1.29055 1.29361 1.30409 1.30791 1.31602 1.32757 1.32935 1.34284 1.35055 1.35305 1.36107 1.36896 1.37236 1.38003 1.38837 1.39055 1.40851 1.41280 1.41862 1.43130 1.43681 1.44154 1.44896 1.45418 1.45965 1.46930 1.47800 1.48624 1.48763 1.49424 1.49574 1.50127 1.50961 1.51702 1.52112 1.52732 1.52952 1.53461 1.53887 1.54752 1.55336 1.56037 1.57203 1.57667 1.58845 1.59142 1.60400 1.61215 1.62030 1.62760 1.64496 1.64902 1.67310 1.67541 1.70169 1.71154 1.72161 1.72687 1.73788 1.75532 1.76052 1.76867 1.78702 1.80025 1.80330 1.81105 1.81482 1.81697 1.83240 1.83709 1.84246 1.84597 1.84804 1.85969 1.86098 1.86818 1.86871 1.87994 1.88704 1.89750 1.90064 1.90339 1.91235 1.91503 1.92038 1.92489 1.92609 1.93253 1.93489 1.93791 1.94387 1.94861 1.96088 1.96168 1.96924 1.97232 1.97741 1.98225 1.98689 1.99863 1.99985 2.00134 2.00820 2.01413 2.01630 2.01734 2.02385 2.02784 2.03042 2.03391 2.03525 2.04141 2.04549 2.04951 2.05783 2.06019 2.06445 2.06680 2.06823 2.07429 2.08271 2.08640 2.08775 2.09165 2.09514 2.09724 2.10813 2.11025 2.11579 2.11738 2.12331 2.12454 2.12670 2.13101 2.13442 2.13581 2.14478 2.14963 2.15148 2.15323 2.15898 2.15983 2.16455 2.17229 2.17736 2.18127 2.18265 2.18715 2.19216 2.19368 2.19860 2.20506 2.20632 2.20924 2.21211 2.22027 2.22499 2.22816 2.23905 2.24318 2.25029 2.25778 2.26292 2.27444 2.28081 2.29910 2.30558 2.30703 2.32822 2.33012 2.33836 2.34687 2.35186 2.35243 2.36746 2.37236 2.38460 2.39149 2.39832 2.40544 2.41007 2.41531 2.42259 2.42568 2.42727 2.42895 2.43627 2.44001 2.44228 2.45127 2.45586 2.46589 2.47469 2.47923 2.48519 2.49264 2.49631 2.51247 2.51763 2.51904 2.52602 2.52985 2.54126 2.54318 2.55129 2.55725 2.56606 2.56836 2.57335 2.57764 2.58413 2.58610 2.59236 2.59623 2.60309 2.60804 2.61028 2.61749 2.62875 2.63275 2.63929 2.64754 2.64990 2.65617 2.66754 2.67502 2.68310 2.68430 2.68840 2.69097 2.69157 2.69893 2.70071 2.70478 2.71170 2.71510 2.72823 2.73655 2.74508 2.75213 2.75924 2.76757 2.76891 2.77382 2.77574 2.77765 2.78158 2.78562 2.79042 2.80091 2.80121 2.80800 2.82373 2.82980 2.83241 2.85384 2.86066 2.86342 2.87809 2.88232 2.89773 2.90266 2.90494 2.90650 2.91073 2.92062 2.92547 2.93292 2.94010 2.95657 2.95751 2.96796 2.97351 2.97956 2.98656 2.99029 2.99735 3.00894 3.01460 3.02373 3.04447 3.05135 3.06914 3.08085 3.08664 3.10145 3.10859 3.12553 3.16253 3.17124 3.18419 3.18846 3.20954 3.21873 3.22217 3.22258 3.23947 3.24716 3.25184 3.25653 3.26426 3.26498 3.26626 3.27268 3.27811 3.29506 3.32288 3.32833 3.34923 3.35614 3.36506 3.37276 3.42383 3.42494 3.43107 3.43797 3.44040 3.44788 3.45036 3.45152 3.45593 3.45937 3.46087 3.46505 3.48307 3.50600 3.52209 3.52604 3.52936 3.53153 3.53749 3.55078 3.55444 3.88005 3.88867 4.07554 4.13672 4.16101 4.17818 4.19252 4.21129 4.24971 4.27808 4.29815 4.32672 4.35611 4.36099 4.36401 4.42081 4.45198 4.47162 4.48020 4.49405 4.50049 4.51038 4.52406 4.56133 4.58818 4.60185 4.61373 4.63238 4.64707 4.69431 4.71990 4.74085 4.77608 4.79645 4.83786 4.85115 4.86015 4.98658 5.10190</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="74">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="74">C C C C C H H O O O C H H C C C H H H C H H H C H H H N O C H C O O C H H H Si C C H H H C H H H C H H H C C C C H C H C H H H C C C C H C H C H H H</array>
<array dataType="xsd:double" dictRef="x:charge" size="74">0.074704 0.250829 0.423014 -0.317417 0.294773 0.121269 0.013796 -0.731996 -0.511119 -0.670399 -0.053110 0.151442 0.143903 0.656728 0.129945 -0.347717 0.117063 0.138209 0.119845 -0.354164 0.126644 0.126189 0.120138 -0.344274 0.110181 0.148235 0.113480 -0.519210 -0.569370 -0.316614 0.114642 0.666539 -0.512352 -0.505942 -0.127463 0.143439 0.148659 0.143708 0.805292 -0.176516 -0.358039 0.117997 0.136895 0.104835 -0.365248 0.151124 0.115940 0.099965 -0.359500 0.118814 0.123168 0.112576 -0.116200 -0.164690 -0.156772 -0.138323 0.143974 -0.143338 0.132196 -0.147824 0.143863 0.143934 0.145327 -0.141071 -0.163403 -0.145353 -0.145290 0.120028 -0.144517 0.162245 -0.147152 0.137062 0.142350 0.139422</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="38">1 2 3 4 5 8 9 10 11 14 15 16 20 24 28 29 30 32 33 34 35 39 40 41 45 49 53 54 55 56 58 60 64 65 66 67 69 71</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="38">C C C C C O O O C C C C C C N O C C O O C Si C C C C C C C C C C C C C C C C</array>
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</module>
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<property>
<module cmlx:templateRef="l716.dipole">
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</module>
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<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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