<?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-A3</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">NSOISAENG</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">scheme 9</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">11-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: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">
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</parameter>
<parameter dictRef="cc:degfreedom">
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</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">
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</parameter>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">216</scalar>
</parameter>
<parameter dictRef="cc:degfreedom">
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</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">
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</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
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</parameter>
<parameter dictRef="cc:frameworkgroup">
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</parameter>
<parameter dictRef="cc:frameworkgroup">
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</parameter>
<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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</parameter>
<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
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<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>
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<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H36NO6Si)]</scalar>
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<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>
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<parameter dictRef="cc:frameworkgroup">
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<scalar dataType="xsd:string" dictRef="g:control">1/5=1,8=30,11=1,18=20,26=3,71=20/3(-8)</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">7/9=1,25=1,44=-1/16</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">scheme 9</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">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
</module>
<list cmlx:templateRef="rest">
<scalar dataType="xsd:string" dictRef="x:l101">(Enter /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="76">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="76">1 1 1 2 2 3 3 4 4 5 5 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 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="76">2 8 11 3 10 4 9 5 6 7 8 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 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="76">1.3849 1.368 1.5097 1.4239 1.3651 1.4617 1.2487 1.3431 1.0836 1.0839 1.347 1.6799 1.0951 1.0963 1.4599 1.4016 1.2316 1.4537 1.5349 1.5326 1.5363 1.4789 1.0877 1.0953 1.0948 1.0957 1.0959 1.0923 1.0928 1.094 1.0952 1.085 1.4192 1.2343 1.3711 1.4143 1.0956 1.094 1.0918 1.9182 1.8994 1.8734 1.5364 1.5383 1.5349 1.0989 1.0938 1.0969 1.0945 1.097 1.0985 1.0907 1.0994 1.0954 1.4014 1.4051 1.395 1.0877 1.3929 1.0879 1.3925 1.0863 1.3942 1.0863 1.086 1.4029 1.4027 1.3946 1.0892 1.3932 1.089 1.3934 1.0862 1.3942 1.0863 1.0863</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="132">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="132">2 2 8 1 1 3 2 2 4 3 3 5 4 4 7 1 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 14 14 31 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="132">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 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 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="132">8 11 11 3 10 10 4 9 9 5 6 6 7 8 8 5 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 31 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="132">118.8268 122.6939 111.8072 121.6947 117.6675 120.0507 114.2359 121.846 123.8888 120.077 119.5836 120.318 125.0856 123.1944 111.6834 119.0543 133.0743 107.7862 106.6296 111.5023 107.8924 112.7553 110.0175 121.991 110.5072 127.4781 110.6457 106.65 110.027 110.1239 109.9801 109.3538 111.5568 109.8937 109.1539 108.7191 109.288 108.1631 110.9757 110.4737 109.4288 108.067 109.2187 108.6276 113.0885 109.0231 110.6757 107.2152 108.5358 108.1333 114.3242 118.7441 122.0453 118.2821 125.7798 114.7321 125.1909 114.803 119.8093 114.4289 111.3302 111.7097 106.1812 108.1768 109.7121 109.7147 114.865 96.8392 112.3549 107.6565 115.9659 106.9108 107.9679 110.0189 113.0336 108.5826 109.1056 108.0473 109.8857 111.0206 112.0368 108.0643 107.4787 108.2056 112.2783 112.1275 109.5099 107.4327 107.8339 107.4494 111.2965 109.3518 111.7887 108.7432 108.3213 107.2101 123.0234 119.575 117.3763 121.4947 119.7781 118.7206 121.56 119.3057 119.1323 120.0457 119.8998 120.0531 119.9468 119.9969 120.0557 119.5757 120.2222 120.201 122.3326 119.3335 118.2492 121.1682 120.1157 118.7157 120.705 120.7652 118.5256 119.8128 120.0068 120.1803 120.3222 119.4306 120.2468 119.7423 120.0454 120.2122</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="132">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="183">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="183">8 8 11 11 2 11 2 2 2 8 8 8 1 1 10 10 1 3 2 2 9 9 3 3 6 6 4 7 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 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 14 14 31 31 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="183">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 10 10 10 11 11 11 11 11 11 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 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="183">2 2 2 2 8 8 11 11 11 11 11 11 3 3 3 3 10 10 4 4 4 4 5 5 5 5 8 8 39 39 39 28 28 28 28 28 28 28 28 28 28 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 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="183">3 10 3 10 5 5 12 13 28 12 13 28 4 9 4 9 39 39 5 6 5 6 7 8 7 8 1 1 40 53 64 14 15 14 15 14 15 11 15 11 15 31 32 31 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 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="183">-17.4202 171.3658 -166.4128 22.3732 20.572 172.7356 -22.2152 93.4144 -146.4773 -173.1308 -57.5012 62.6072 5.1867 -176.7094 176.1953 -5.7008 -179.9521 8.6833 3.751 -177.9266 -174.3087 4.0137 177.1572 -0.4572 -1.1528 -178.7672 -11.9504 170.1502 63.2451 176.3415 -72.1833 17.4122 -138.3771 -104.0053 100.2054 135.5044 -20.2849 -149.3968 5.5034 28.9564 -176.1434 43.5999 -149.6519 -138.1602 28.5881 55.9359 176.5944 -64.9406 175.7003 -63.6412 54.8238 -65.7987 54.8599 173.3249 59.6241 179.4703 -60.9764 -58.0317 61.8146 -178.6321 -178.6138 -58.7676 60.7857 -171.8954 -52.7323 66.0827 -51.7942 67.3688 -173.8162 69.1639 -171.673 -52.858 -156.1345 50.0246 81.7356 -72.1053 -39.3098 166.8493 -175.9681 9.1669 -8.8094 176.3256 170.8747 -4.2896 -60.9686 60.091 179.6683 6.4003 124.7408 -114.3823 -100.1738 18.1667 139.0436 140.1861 -101.4734 19.4035 144.0872 -37.7933 -97.0569 81.0627 28.1844 -153.696 -177.2193 -0.6266 47.8723 -135.535 -72.1722 104.4205 175.2332 -65.2781 55.8281 55.9776 175.4663 -63.4275 -61.5613 57.9275 179.0337 -61.7445 59.3251 178.5011 56.2166 177.2863 -63.5378 174.428 -64.5024 54.6736 57.3438 177.5051 -63.9325 -62.7901 57.3712 175.9335 179.3336 -60.5051 58.0573 177.8765 -3.0672 -0.2818 178.7745 -177.9682 2.5539 0.2563 -179.2216 0.0745 179.6608 -178.9916 0.5948 -0.0231 -179.7551 179.4557 -0.2763 0.1685 179.7798 -179.4172 0.1941 -0.1935 -179.8049 179.5384 -0.073 176.6409 -3.1444 0.0129 -179.7724 -176.6086 4.1483 0.1232 -179.1198 -0.113 179.8479 179.6752 -0.3639 -0.1598 -179.9323 179.0999 -0.6726 0.0773 179.9979 -179.8835 0.0371 0.0576 -179.8629 179.8283 -0.0922</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="183">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</array>
</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">4844.1127872939</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=  4.58D-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">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 93 out of a maximum of 401</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">-0.02626 0.00060 0.00156 0.00251 0.00307 0.00322 0.00366 0.00388 0.00429 0.00439 0.00458 0.00527 0.00654 0.00950 0.01066 0.01134 0.01180 0.01250 0.01369 0.01726 0.01741 0.01782 0.01803 0.01822 0.01827 0.01973 0.02102 0.02171 0.02239 0.02357 0.02458 0.02531 0.02570 0.02590 0.02700 0.02712 0.02771 0.02830 0.02866 0.02889 0.02892 0.02993 0.03210 0.03493 0.03572 0.03927 0.04109 0.04418 0.04438 0.04529 0.04542 0.04568 0.04582 0.04612 0.04624 0.04658 0.04691 0.04723 0.04747 0.04765 0.04780 0.05037 0.05391 0.05624 0.05759 0.06064 0.06173 0.07047 0.07992 0.08466 0.08784 0.08849 0.09138 0.09360 0.09766 0.10535 0.10579 0.10677 0.10702 0.11229 0.11346 0.11408 0.11853 0.11908 0.11974 0.12074 0.12115 0.12140 0.12202 0.12209 0.12281 0.12407 0.12512 0.12583 0.12662 0.12819 0.12835 0.13063 0.13105 0.13776 0.13974 0.14027 0.14249 0.14513 0.14624 0.14760 0.14920 0.15357 0.15646 0.15886 0.16682 0.16831 0.17199 0.17366 0.17808 0.17872 0.18029 0.18267 0.18522 0.18571 0.18816 0.18905 0.18993 0.18999 0.19218 0.19510 0.19778 0.20210 0.20340 0.21034 0.21575 0.22284 0.22491 0.22864 0.24717 0.25993 0.26250 0.26648 0.27399 0.27636 0.27918 0.28453 0.28734 0.28756 0.29037 0.29141 0.29358 0.30257 0.31112 0.31449 0.32951 0.33240 0.33364 0.33495 0.33530 0.33998 0.34029 0.34075 0.34135 0.34197 0.34322 0.34418 0.34461 0.34490 0.34519 0.34625 0.34724 0.34826 0.35072 0.35166 0.35224 0.35351 0.35441 0.35617 0.35647 0.36043 0.36070 0.36160 0.36333 0.36393 0.36415 0.36444 0.36502 0.36505 0.36700 0.36710 0.37135 0.37369 0.37911 0.39010 0.39963 0.40921 0.41034 0.42084 0.42394 0.42561 0.42865 0.43731 0.45443 0.46262 0.48018 0.48339 0.48449 0.48544 0.48956 0.50328 0.52335 0.52391 0.56968 0.58586 0.62987 0.68727 0.80122 0.80939 0.81621 2.17172</array>
</module>
<module cmlx:templateRef="rfo">
<list cmlx:templateRef="rfo">
<scalar dataType="xsd:double" dictRef="g:lambda0">9.922113478e-12</scalar>
<scalar dataType="xsd:double" dictRef="g:lambda">0.00000000e+00</scalar>
</list>
<list cmlx:templateRef="nolinear">
<scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
</list>
<list cmlx:templateRef="iteration">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00015726 0.00000001</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="391">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 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 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</array>
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</list>
</module>
<module cmlx:templateRef="l103.itemconverge">
<list cmlx:templateRef="row">
<array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
<array dataType="xsd:double" dictRef="g:value" size="4">0.000005 0.000001 0.000982 0.000157</array>
<array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-8.151507e-10</scalar>
</list>
</module>
<module cmlx:templateRef="l103.optimizedparam">
<list cmlx:templateRef="completed">
<scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
<scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
</list>
<list cmlx:templateRef="length">
<array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
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</list>
<list cmlx:templateRef="angle">
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<array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 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 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>
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</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="182">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="182">8 8 11 11 2 11 2 2 2 8 8 8 1 1 10 10 1 3 2 2 9 9 3 3 6 6 4 7 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 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 14 14 31 31 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</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="182">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 10 10 10 11 11 11 11 11 11 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 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</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="182">2 2 2 2 8 8 11 11 11 11 11 11 3 3 3 3 10 10 4 4 4 4 5 5 5 5 8 8 39 39 39 28 28 28 28 28 28 28 28 28 28 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 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</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="182">3 10 3 10 5 5 12 13 28 12 13 28 4 9 4 9 39 39 5 6 5 6 7 8 7 8 1 1 40 53 64 14 15 14 15 14 15 11 15 11 15 31 32 31 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 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</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">-0.0084423406</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.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
<atom elementType="C" id="a1" x3="1.7031" y3="-0.129151" z3="0.83597">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.37415" y3="-0.46931" z3="1.02639">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.003321" y3="-1.70183" z3="1.63119">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="1.119379" y3="-2.494981" z3="2.12811">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="2.369239" y3="-2.007881" z3="2.06164">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="0.933268" y3="-3.464721" z3="2.57427">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="3.253009" y3="-2.505482" z3="2.44406">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="2.66352" y3="-0.800581" z3="1.54188">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="-1.199981" y3="-2.03837" z3="1.74964">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-0.57297" y3="0.3288" z3="0.45236">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="2.14378" y3="1.270389" z3="0.48073">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="1.288941" y3="1.786189" z3="0.03078">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="2.381781" y3="1.773609" z3="1.42519">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="3.5567" y3="0.027948" z3="-1.01636">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="4.398321" y3="2.234848" z3="-0.13742">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="5.201701" y3="2.471428" z3="-1.42375">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="5.736671" y3="1.575727" z3="-1.73124">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="4.528691" y3="2.774178" z3="-2.23314">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="5.919001" y3="3.281207" z3="-1.25546">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="5.311471" y3="1.728888" z3="0.98465">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="6.105161" y3="2.452637" z3="1.20081">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="4.736831" y3="1.569898" z3="1.90418">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="5.7620" y3="0.779617" z3="0.68624">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="3.782281" y3="3.587288" z3="0.25182">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
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<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>
<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">0.222320 0.241979 0.415041 -0.214330 0.138818 0.148056 0.174773 -0.481125 -0.628386 -0.671674 -0.043054 0.151805 0.144897 0.585377 0.136586 -0.356564 0.149015 0.115772 0.105974 -0.340173 0.108804 0.109200 0.137767 -0.362167 0.121935 0.123926 0.128637 -0.513568 -0.590626 -0.397463 0.114515 0.637618 -0.604328 -0.518878 -0.103025 0.110736 0.121945 0.122844 0.844116 -0.185525 -0.350735 0.101732 0.123430 0.115938 -0.343761 0.115017 0.116036 0.103340 -0.356448 0.151721 0.092820 0.103299 -0.094974 -0.167826 -0.157515 -0.139561 0.120709 -0.142358 0.129518 -0.153278 0.138156 0.137856 0.139821 -0.103563 -0.167528 -0.143227 -0.148733 0.125790 -0.152893 0.150713 -0.152313 0.134730 0.136295 0.136225</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
</module>
</module>
<list cmlx:templateRef="multipole" dictRef="cc:multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.2841 6.2364 4.3203</array>
<scalar dataType="xsd:double" dictRef="x:dipole">8.7127</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-275.7040 -235.0664 -245.4756</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3741 27.2773 -4.7983</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.6220 17.0156 6.6064 2.3741 27.2773 -4.7983</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-166.1316 -5.7339 7.7281 65.7448 7.2257 40.9398 7.1904 -5.2208 -8.6188 -28.1364</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14788.1297 -6955.9429 -3665.2876 148.7590 515.9447 -177.7976 -83.6194 69.3559 -0.9155 -3473.8405 -3008.4349 -1737.2528 -54.0218 203.4044 -58.5517</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="1.703435" y3="-0.16599" z3="0.82362">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="0.362552" y3="-0.484821" z3="1.049314">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="-0.023982" y3="-1.705565" z3="1.649545">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="1.09429" y3="-2.515481" z3="2.140085">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="2.347729" y3="-2.041357" z3="2.075221">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a6" x3="0.897998" y3="-3.484523" z3="2.583747">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a7" x3="3.227077" y3="-2.546777" z3="2.45807">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a8" x3="2.653633" y3="-0.832768" z3="1.557506">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a9" x3="-1.226278" y3="-2.034674" z3="1.779995">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a10" x3="-0.577012" y3="0.328026" z3="0.473344">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="2.142523" y3="1.251309" z3="0.532766">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a12" x3="1.286598" y3="1.791559" z3="0.115467">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a13" x3="2.397887" y3="1.707881" z3="1.495755">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="3.527938" y3="0.071634" z3="-1.03279">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="4.377749" y3="2.256121" z3="-0.119723">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="5.113073" y3="2.560257" z3="-1.432238">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a17" x3="5.6462" y3="1.688339" z3="-1.804238">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a18" x3="4.397403" y3="2.886234" z3="-2.194574">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a19" x3="5.825493" y3="3.374075" z3="-1.263157">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="5.34996" y3="1.716307" z3="0.93414">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a21" x3="6.141227" y3="2.443664" z3="1.146361">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a22" x3="4.820035" y3="1.505372" z3="1.869794">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a23" x3="5.802453" y3="0.789876" z3="0.573219">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="3.761334" y3="3.578997" z3="0.358386">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a25" x3="3.330839" y3="3.512805" z3="1.360473">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a26" x3="4.543257" y3="4.343262" z3="0.390908">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a27" x3="2.983318" y3="3.917624" z3="-0.334008">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="N" id="a28" x3="3.30205" y3="1.267472" z3="-0.35442">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a29" x3="4.644313" y3="-0.267013" z3="-1.422754">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a30" x3="2.280438" y3="-0.682583" z3="-1.162182">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="1.425585" y3="-0.161152" z3="-1.582877">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a32" x3="2.187553" y3="-2.103817" z3="-1.217835">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a33" x3="1.164295" y3="-2.734385" z3="-1.486069">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="O" id="a34" x3="3.319814" y3="-2.762244" z3="-0.823638">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a35" x3="3.159031" y3="-4.159302" z3="-0.662561">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="2.411773" y3="-4.384995" z3="0.106069">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="2.848852" y3="-4.639686" z3="-1.594947">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="4.133135" y3="-4.544043" z3="-0.355107">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="Si" id="a39" x3="-2.252994" y3="0.273405" z3="0.431707">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a40" x3="-3.121094" y3="0.476472" z3="2.130861">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a41" x3="-2.041748" y3="0.79228" z3="3.177476">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.511692" y3="0.99582" z3="4.149938">
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</property>
</atom>
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</property>
</atom>
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<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
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</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:1.7034,-.166,.8236;.3626,-.4848,1.0493;-.024,-1.7056,1.6495;1.0943,-2.5155,2.1401;2.3477,-2.0414,2.0752;.898,-3.4845,2.5837;3.2271,-2.5468,2.4581;2.6536,-.8328,1.5575;-1.2263,-2.0347,1.78;-.577,.328,.4733;2.1425,1.2513,.5328;1.2866,1.7916,.1155;2.3979,1.7079,1.4958;3.5279,.0716,-1.0328;4.3777,2.2561,-.1197;5.1131,2.5603,-1.4322;5.6462,1.6883,-1.8042;4.3974,2.8862,-2.1946;5.8255,3.3741,-1.2632;5.35,1.7163,.9341;6.1412,2.4437,1.1464;4.82,1.5054,1.8698;5.8025,.7899,.5732;3.7613,3.579,.3584;3.3308,3.5128,1.3605;4.5433,4.3433,.3909;2.9833,3.9176,-.334;3.302,1.2675,-.3544;4.6443,-.267,-1.4228;2.2804,-.6826,-1.1622;1.4256,-.1612,-1.5829;2.1876,-2.1038,-1.2178;1.1643,-2.7344,-1.4861;3.3198,-2.7622,-.8236;3.159,-4.1593,-.6626;2.4118,-4.385,.1061;2.8489,-4.6397,-1.5949;4.1331,-4.544,-.3551;-2.253,.2734,.4317;-3.1211,.4765,2.1309;-2.0417,.7923,3.1775;-2.5117,.9958,4.1499;-1.3581,-.0525,3.2989;-1.4513,1.6758,2.9056;-4.1154,1.649,2.0818;-3.622,2.6034,1.873;-4.8878,1.5042,1.3164;-4.6249,1.7389,3.051;-3.8882,-.78,2.5648;-3.2305,-1.6491,2.6032;-4.3193,-.6176,3.5632;-4.7186,-1.0043,1.8864;-2.5054,1.8924,-.5325;-3.522,2.0698,-1.4805;-1.6694,2.9909,-.2698;-3.7046,3.2883,-2.1349;-4.1797,1.2398,-1.729;-1.8431,4.2115,-.918;-.8621,2.8843,.4516;-2.8658,4.3635,-1.8533;-4.4981,3.3951,-2.869;-1.1795,5.0429,-.6974;-3.0034,5.3125,-2.3632;-2.8941,-1.1107,-.6578;-4.2618,-1.307,-.9;-1.9778,-1.9441,-1.3167;-4.7055,-2.3016,-1.7711;-4.9999,-.6753,-.4076;-2.4176,-2.9365,-2.1899;-.9076,-1.8368,-1.1476;-3.781,-3.1182,-2.4189;-5.7694,-2.4382,-1.9429;-1.69,-3.5702,-2.6888;-4.1224,-3.8937,-3.0986;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1317122 0.0797659 0.0654815</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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<scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
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<scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
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</module>
<module cmlx:templateRef="l202.orient">
<molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
<atomArray>
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</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:1.7074,-.1523,.8103;.366,-.4676,1.0318;-.0239,-1.6859,1.6361;1.0905,-2.5034,2.1207;2.3464,-2.036,2.0516;.8902,-3.4718,2.5641;3.2247,-2.5474,2.4289;2.6568,-.8286,1.5352;-1.2281,-2.0056,1.7709;-.5745,.3482,.4618;2.1548,1.2601,.5089;1.3067,1.7973,.0716;2.3961,1.7291,1.4694;3.5489,.0553,-1.0277;4.415,2.2329,-.112;5.1664,2.5255,-1.4179;5.6831,1.643,-1.7885;4.4635,2.8695,-2.1842;5.8955,3.3228,-1.2414;5.371,1.6817,.9514;6.1697,2.3993,1.1693;4.8298,1.4799,1.8827;5.8133,.7485,.5959;3.812,3.5643,.3595;3.3766,3.5062,1.36;4.6027,4.3194,.3933;3.041,3.9103,-.3372;3.3288,1.2587,-.3587;4.6687,-.3034,-1.3895;2.2905,-.6766,-1.183;1.4469,-.1384,-1.6055;2.1701,-2.0966,-1.2337;1.1393,-2.7104,-1.5116;3.286,-2.7745,-.8271;3.0998,-4.1683,-.6651;2.3388,-4.3802,.0939;2.7943,-4.6457,-1.6005;4.0633,-4.5682,-.3439;-2.2521,.2848,.4361;-3.0995,.51,2.1433;-2.0062,.8379,3.1718;-2.4632,1.0537,4.1477;-1.321,-.0055,3.2952;-1.4188,1.7175,2.8812;-4.0925,1.6835,2.0921;-3.6005,2.6341,1.8633;-4.8755,1.5294,1.3394;-4.5884,1.7877,3.0669;-3.8629,-.7391,2.6045;-3.2071,-1.6096,2.6456;-4.2798,-.5623,3.6064;-4.7031,-.9706,1.9407;-2.5197,1.8894,-.5483;-3.5531,2.0511,-1.4811;-1.6795,2.992,-.3189;-3.7475,3.2584,-2.1525;-4.2148,1.2171,-1.7042;-1.865,4.2017,-.9843;-.8593,2.8972,.3894;-2.9041,4.3382,-1.9039;-4.5538,3.3529,-2.8743;-1.1977,5.0366,-.7896;-3.0507,5.2784,-2.4272;-2.9039,-1.1121,-.6305;-4.274,-1.319,-.8481;-1.9936,-1.946,-1.2966;-4.7259,-2.3254,-1.7015;-5.0079,-.6869,-.3499;-2.4414,-2.9497,-2.1526;-.9213,-1.8302,-1.147;-3.8072,-3.1428,-2.3564;-5.7916,-2.4706,-1.8536;-1.7182,-3.584,-2.6572;-4.1549,-3.9277,-3.022;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1323417 0.0794529 0.0653053</array>
</module>
</module>
<module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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<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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<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">0.1322453 0.0792161 0.0654472</array>
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</module>
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<module cmlx:templateRef="l202.orient">
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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">0.1322079 0.0795986 0.0654573</array>
</module>
</module>
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<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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</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:1.6963,-.1437,.8308;.3552,-.4619,1.0544;-.0301,-1.6848,1.6524;1.0878,-2.4991,2.1352;2.3415,-2.0253,2.0709;.8911,-3.47,2.5746;3.2213,-2.5334,2.4491;2.6472,-.8151,1.5581;-1.2325,-2.013,1.7826;-.5872,.3549,.4886;2.1372,1.2704,.5278;1.286,1.8015,.089;2.375,1.7431,1.4872;3.5361,.0751,-1.0134;4.3871,2.2646,-.1165;5.0884,2.5821,-1.4444;5.593,1.7067,-1.8481;4.3564,2.9367,-2.1778;5.8226,3.3778,-1.2826;5.3884,1.7208,.9084;6.1772,2.4539,1.11;4.8817,1.4958,1.8536;5.8401,.8022,.5277;3.7794,3.5804,.3907;3.3887,3.5056,1.4085;4.5573,4.3494,.3977;2.9737,3.9183,-.2694;3.3106,1.2737,-.34;4.6561,-.2699,-1.3886;2.2848,-.6715,-1.1596;1.4358,-.145,-1.5861;2.1874,-2.0936,-1.2154;1.1711,-2.7246,-1.5087;3.3098,-2.7531,-.7963;3.1454,-4.15,-.6378;2.3807,-4.3753,.1137;2.857,-4.6314,-1.5766;4.1122,-4.5342,-.3075;-2.2633,.2765,.433;-3.1434,.478,2.1264;-2.0728,.7968,3.181;-2.5507,.9979,4.15;-1.3873,-.0459,3.3069;-1.4835,1.6825,2.914;-4.1414,1.6469,2.0705;-3.6501,2.6028,1.863;-4.9088,1.4983,1.3009;-4.6565,1.7364,3.0367;-3.9095,-.7811,2.5541;-3.2501,-1.6489,2.5954;-4.3472,-.6216,3.5499;-4.7352,-1.0066,1.8703;-2.5317,1.885,-.5434;-3.5527,2.0417,-1.4906;-1.7077,2.9952,-.293;-3.751,3.2517,-2.1557;-4.2012,1.2016,-1.7295;-1.8972,4.2077,-.9521;-.8975,2.9044,.4273;-2.924,4.3392,-1.8861;-4.5475,3.3427,-2.8887;-1.2428,5.0488,-.7411;-3.0739,5.2818,-2.4043;-2.8693,-1.1241,-.6553;-4.2274,-1.3621,-.9121;-1.9218,-1.9354,-1.2966;-4.6302,-2.3773,-1.7797;-4.9899,-.7487,-.4342;-2.3198,-2.9486,-2.1653;-.8573,-1.7969,-1.1178;-3.6744,-3.1729,-2.4084;-5.6873,-2.5469,-1.9632;-1.5649,-3.5641,-2.646;-3.9852,-3.9646,-3.0841;</scalar>
</formula>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1317756 0.0797861 0.0654872</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=   740   740   740   740   740 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=  4.59D-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=   740   740   740   740   740 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="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 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">22424 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=    2147483648 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= 790000000 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 8.74D-14 1.00D-09 XBig12= 1.66D-01 1.09D-01.</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">219 vectors produced by pass  1 Test12= 8.74D-14 1.00D-09 XBig12= 4.83D-02 4.07D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 8.48D-04 3.49D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 7.15D-06 2.63D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 4.73D-08 1.57D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 1.91D-10 8.65D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">133 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 6.19D-13 4.86D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 6.41D-15 4.26D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 4.42D-15 4.35D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.11D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1456 with   225 vectors.</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">515.134 31.745 457.631 3.192 11.097 390.589</array>
</module>
<module cmlx:templateRef="l716.dipole">
<array cmlx:templateRef="dipole" dataType="xsd:double" dictRef="x:d" size="3">-1.68549900e+00 2.45357506e+00 1.69972502e+00</array>
</module>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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">-0.001656353 0.001535930 0.005594351</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002927 0.000001370 -0.000003446</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016752 -0.000002162 0.000008125</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007628 -0.000002582 -0.000003078</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003475 -0.000011121 0.000004041</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002020 0.000000439 -0.000002305</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003427 0.000002069 -0.000001587</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000105 0.000004711 -0.000004335</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001726 0.000010509 0.000014269</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001997 -0.000000973 0.000000049</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004508 0.000002575 0.000002385</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002787 -0.000001759 0.000002535</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000434 0.000002806 0.000002492</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001438 -0.000007202 -0.000003540</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003326 0.000004096 0.000006317</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006651 0.000001633 0.000000378</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002428 -0.000003688 0.000001353</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003371 -0.000000373 0.000005466</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002259 0.000001068 0.000004545</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001872 -0.000003873 0.000002502</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001881 -0.000000823 0.000003278</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001017 -0.000000423 0.000003614</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001060 0.000002224 0.000003359</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003715 -0.000005758 -0.000002094</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003325 -0.000001617 0.000008038</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001544 0.000001690 0.000004701</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000846 0.000000588 0.000003866</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003658 0.000007279 0.000006328</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001296 0.000004274 0.000002447</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001664793 -0.001540823 -0.005591470</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002430 0.000002299 -0.000000418</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002927 0.000002912 0.000000904</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001767 -0.000000372 -0.000002633</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000608 0.000000051 -0.000000117</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007983 0.000005178 -0.000003567</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003968 -0.000001305 0.000003525</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000383 -0.000000532 -0.000003141</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002264 0.000001537 -0.000000924</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005592 0.000001499 -0.000008193</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000011501 0.000003337 0.000008847</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000759 -0.000001391 -0.000010335</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002928 -0.000003689 0.000002440</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002896 -0.000001585 -0.000002036</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001383 -0.000001135 0.000000413</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002806 0.000000088 -0.000001832</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001227 -0.000002120 -0.000000440</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002126 -0.000000691 -0.000004095</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004237 -0.000001721 -0.000000494</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000003157 -0.000010518 -0.000009155</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000005898 -0.000003824 -0.000007055</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000759 -0.000003295 -0.000002400</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000221 -0.000003559 -0.000002998</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006811 -0.000000758 -0.000008088</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007971 -0.000006112 0.000007151</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001684 0.000004649 -0.000000387</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002733 0.000008888 -0.000006234</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001752 0.000002502 -0.000001190</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002507 -0.000005915 0.000003734</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000002123 -0.000000822 0.000003101</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002005 -0.000007831 0.000003844</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000004029 0.000001124 0.000001841</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001942 0.000003585 0.000002130</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000233 0.000005802 -0.000001625</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000142 0.000003030 -0.000001939</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001967 -0.000001805 -0.000007493</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005107 -0.000003276 -0.000004558</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003135 0.000004228 -0.000002434</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000000569 0.000000556 0.000000126</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000007800 0.000005762 -0.000001313</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003887 0.000000107 -0.000001335</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000004952 0.000000552 -0.000004319</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000132 0.000000245 -0.000004257</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003358 0.000002165 -0.000002521</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000001662 0.000002076 -0.000003116</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.005594351</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000572702</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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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 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">22424 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=    2147483648 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= 800000000 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 8.74D-14 1.00D-09 XBig12= 1.61D-01 1.31D-01.</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">219 vectors produced by pass  1 Test12= 8.74D-14 1.00D-09 XBig12= 4.49D-02 3.80D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 7.86D-04 4.31D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 6.99D-06 3.03D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 4.66D-08 2.25D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 1.90D-10 1.03D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">129 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 6.16D-13 4.50D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 5.23D-15 2.99D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 5.07D-15 4.43D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.00D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1451 with   225 vectors.</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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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 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">22424 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=    2147483648 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= 790000000 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 8.74D-14 1.00D-09 XBig12= 1.63D-01 1.15D-01.</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">219 vectors produced by pass  1 Test12= 8.74D-14 1.00D-09 XBig12= 4.70D-02 3.93D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 8.23D-04 3.81D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 6.91D-06 2.76D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 4.64D-08 1.76D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 1.89D-10 8.60D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">134 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 6.07D-13 4.27D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 4.00D-15 3.81D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 4.99D-15 3.04D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.89D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1456 with   225 vectors.</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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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 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">22424 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=    2147483648 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= 790000000 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 8.74D-14 1.00D-09 XBig12= 1.61D-01 1.26D-01.</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">219 vectors produced by pass  1 Test12= 8.74D-14 1.00D-09 XBig12= 4.52D-02 3.69D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 7.80D-04 4.04D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 6.91D-06 2.80D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 4.64D-08 2.06D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 1.90D-10 9.50D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">131 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 6.10D-13 4.33D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 4.64D-15 3.04D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 5.33D-15 3.67D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 5.83D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1453 with   225 vectors.</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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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="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 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">22424 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=    2147483648 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= 790000000 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=     0.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 8.74D-14 1.00D-09 XBig12= 1.62D-01 1.27D-01.</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">219 vectors produced by pass  1 Test12= 8.74D-14 1.00D-09 XBig12= 4.58D-02 3.78D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 7.95D-04 4.08D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 6.90D-06 2.85D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 4.64D-08 2.08D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 1.90D-10 9.41D-07.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">131 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 6.08D-13 4.39D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">7 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 4.72D-15 3.23D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 4.97D-15 3.55D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 4.44D-16</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1453 with   225 vectors.</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="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="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="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="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="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="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="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="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="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="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="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="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">-1959.94524769583</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.94524826066</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000564833</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.94524828709</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026428</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.94524828732</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1959.94524828754</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</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">-1959.94524829</scalar>
<scalar dataType="xsd:integer" dictRef="cc:ncycle">5</scalar>
</list>
</list>
<module cmlx:templateRef="scfdone">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="cc:kinener">1.944773306443e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.430037587295e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.551204564308e+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=  2147483648 LenX=  2146330883 LenY=  2145761613</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="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="l601.polariz">
<array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.660 28.469 457.473 -0.148 12.750 397.589</array>
</module>
<module cmlx:templateRef="l716">
<list cmlx:templateRef="l716">
<scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/g16/l716.exe)</scalar>
<scalar dataType="xsd:string" dictRef="g:l716">Rotating derivatives to standard orientation.</scalar>
</list>
</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
<propertyList>
<property dictRef="cc:jobtime">
<scalar dataType="xsd:string">PT528439.100S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-07-12T02:36:53.000</scalar>
</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>
<array dataType="xsd:double" dictRef="x:charge" size="38">0.222320 0.241979 0.415041 -0.066273 0.313591 -0.481125 -0.628386 -0.671674 0.253648 0.585377 0.136586 0.014196 0.015599 0.012330 -0.513568 -0.590626 -0.282948 0.637618 -0.604328 -0.518878 0.252500 0.844116 -0.185525 -0.009634 -0.009368 -0.008608 -0.094974 -0.047118 -0.027996 -0.001405 -0.004502 -0.013457 -0.103563 -0.041739 0.007485 -0.014003 -0.016599 -0.016088</array>
</list>
<scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
</module>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="143">-67.01710 -19.68142 -19.62682 -19.62347 -19.56365 -19.56219 -19.55993 -14.74084 -10.61638 -10.61291 -10.60393 -10.59608 -10.58023 -10.56717 -10.55993 -10.55851 -10.55363 -10.53418 -10.53251 -10.53229 -10.53127 -10.53111 -10.53100 -10.52972 -10.52878 -10.52387 -10.52177 -10.51908 -10.51610 -10.51590 -10.51314 -10.51213 -10.51157 -10.50929 -10.50726 -10.50433 -10.50195 -10.48257 -5.54107 -3.85236 -3.85059 -3.84972 -1.20768 -1.16796 -1.12501 -1.10608 -1.07941 -1.06666 -1.00853 -0.93459 -0.92910 -0.89282 -0.87562 -0.86270 -0.85087 -0.81988 -0.81750 -0.81337 -0.81130 -0.80873 -0.77193 -0.75600 -0.74881 -0.74848 -0.74550 -0.74399 -0.71236 -0.66850 -0.66352 -0.66116 -0.65591 -0.65496 -0.64888 -0.61504 -0.59622 -0.59028 -0.58352 -0.57168 -0.56482 -0.56252 -0.55032 -0.54558 -0.52343 -0.52108 -0.51646 -0.51420 -0.50359 -0.50077 -0.49745 -0.49482 -0.48989 -0.48873 -0.48763 -0.47873 -0.47813 -0.47430 -0.47059 -0.46540 -0.46241 -0.45780 -0.45460 -0.45051 -0.44841 -0.44540 -0.44178 -0.43486 -0.43016 -0.42635 -0.42407 -0.42141 -0.41658 -0.41408 -0.41072 -0.40882 -0.40790 -0.40627 -0.40142 -0.39679 -0.39314 -0.38756 -0.38596 -0.37851 -0.37592 -0.37202 -0.36976 -0.36443 -0.36334 -0.35834 -0.35067 -0.32067 -0.31808 -0.31237 -0.30208 -0.29414 -0.28671 -0.28079 -0.27884 -0.27701 -0.27402 -0.27163 -0.25831 -0.25238 -0.17380</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="611">0.03471 0.03922 0.04710 0.05102 0.05599 0.06991 0.09932 0.11846 0.12684 0.14307 0.16057 0.16550 0.17024 0.17550 0.17903 0.18316 0.18595 0.19176 0.19447 0.19770 0.19789 0.20447 0.21216 0.21449 0.21682 0.22164 0.22505 0.22618 0.22686 0.23121 0.23282 0.23705 0.23884 0.24216 0.24546 0.24627 0.24892 0.25092 0.25217 0.25426 0.25761 0.26145 0.26275 0.26688 0.26908 0.27228 0.27755 0.27880 0.27932 0.28326 0.28886 0.29189 0.29657 0.29871 0.30562 0.30801 0.31528 0.32008 0.32465 0.32904 0.33674 0.34087 0.35033 0.35473 0.36038 0.36225 0.36675 0.36878 0.37440 0.37541 0.38862 0.39310 0.39859 0.40112 0.40379 0.42324 0.43676 0.44841 0.45314 0.45956 0.48839 0.50242 0.50621 0.50772 0.51385 0.52250 0.52788 0.53257 0.54718 0.56138 0.56449 0.56881 0.57245 0.57625 0.58270 0.59512 0.59685 0.60193 0.60633 0.61087 0.61333 0.61556 0.62045 0.62144 0.62567 0.63193 0.63537 0.64255 0.64806 0.65229 0.65398 0.65730 0.66260 0.66554 0.66755 0.67064 0.67161 0.67451 0.67744 0.67970 0.68071 0.68401 0.68522 0.69090 0.69271 0.69911 0.70279 0.71253 0.71608 0.71937 0.72515 0.72824 0.73505 0.73683 0.74426 0.74989 0.75396 0.75887 0.76739 0.77088 0.77783 0.78311 0.78605 0.79265 0.80431 0.80582 0.80983 0.81546 0.82587 0.82943 0.84328 0.85477 0.85693 0.86827 0.87459 0.87670 0.88673 0.88872 0.89651 0.89905 0.90181 0.90778 0.91005 0.91153 0.91236 0.91846 0.92116 0.92399 0.92831 0.93128 0.93381 0.93763 0.94127 0.94401 0.94548 0.95016 0.95230 0.95489 0.95784 0.96178 0.96375 0.96638 0.96792 0.97072 0.97637 0.97980 0.98385 0.98526 0.99013 0.99339 0.99397 1.00090 1.00434 1.00866 1.01237 1.01384 1.02033 1.02484 1.02873 1.03542 1.03840 1.03927 1.04917 1.05206 1.05804 1.05986 1.06365 1.06502 1.06791 1.07416 1.08007 1.08710 1.09303 1.09934 1.10730 1.11134 1.11502 1.11919 1.12274 1.13174 1.13670 1.15023 1.15679 1.16185 1.16805 1.17583 1.18588 1.18856 1.19442 1.19749 1.20469 1.20532 1.21593 1.22580 1.23005 1.24340 1.25645 1.26031 1.26334 1.27469 1.28249 1.29413 1.29621 1.30935 1.31614 1.32410 1.32914 1.34409 1.34526 1.35195 1.36258 1.37800 1.38762 1.39065 1.39597 1.41045 1.41421 1.41688 1.42207 1.42623 1.43377 1.43419 1.44331 1.45061 1.45279 1.46431 1.48011 1.48273 1.48563 1.48813 1.49328 1.49848 1.50177 1.51202 1.51424 1.51741 1.52163 1.52752 1.53245 1.54060 1.55343 1.55730 1.56007 1.57337 1.57948 1.58458 1.59390 1.59739 1.59894 1.61676 1.62153 1.62935 1.64831 1.65105 1.65580 1.68009 1.70626 1.71737 1.73808 1.75840 1.77705 1.78753 1.79115 1.79577 1.81397 1.82309 1.82538 1.82863 1.83243 1.83628 1.85399 1.85896 1.86197 1.86436 1.87612 1.88014 1.88308 1.89197 1.89811 1.90764 1.91476 1.92049 1.92427 1.92834 1.93175 1.93219 1.94042 1.94122 1.94690 1.95164 1.95564 1.96126 1.96578 1.97271 1.97475 1.98096 1.98436 1.98922 2.00107 2.00291 2.00467 2.00708 2.01042 2.01640 2.02055 2.02229 2.02823 2.03316 2.03501 2.03910 2.05048 2.05296 2.05675 2.06301 2.06507 2.06690 2.07104 2.07214 2.07491 2.08255 2.09019 2.09665 2.10215 2.10353 2.11049 2.11141 2.11701 2.11890 2.12220 2.12490 2.12620 2.12932 2.13160 2.13658 2.13944 2.14580 2.14730 2.15078 2.15766 2.16353 2.16812 2.17102 2.17775 2.18062 2.18183 2.18490 2.19156 2.19404 2.19447 2.20029 2.20401 2.20586 2.21325 2.22441 2.22745 2.23012 2.23293 2.24083 2.24559 2.25587 2.26439 2.26770 2.27134 2.28804 2.29126 2.31474 2.31837 2.33443 2.33902 2.34362 2.36195 2.36313 2.36663 2.36933 2.38558 2.39044 2.39646 2.40783 2.41092 2.42473 2.42805 2.42933 2.43158 2.43362 2.43606 2.43849 2.44203 2.45075 2.45356 2.46065 2.46981 2.47226 2.47921 2.48551 2.48649 2.49726 2.50749 2.51166 2.52242 2.53014 2.53463 2.54221 2.54564 2.55316 2.56125 2.56303 2.56439 2.57344 2.57669 2.57989 2.58404 2.58915 2.60144 2.60514 2.61121 2.62184 2.62554 2.63411 2.63854 2.64629 2.64859 2.65435 2.65857 2.66424 2.66975 2.67635 2.68124 2.68797 2.69021 2.69430 2.69722 2.69981 2.70118 2.70876 2.71609 2.72054 2.72541 2.73206 2.74070 2.75173 2.76002 2.76723 2.77386 2.77576 2.78039 2.78249 2.78436 2.78557 2.80075 2.80364 2.80886 2.81767 2.82383 2.82855 2.83641 2.84935 2.85368 2.86848 2.87412 2.88763 2.90105 2.90773 2.90997 2.91114 2.91299 2.92114 2.92903 2.94301 2.95690 2.96581 2.97615 2.97758 2.97895 2.98854 2.99572 3.01211 3.01419 3.02062 3.03517 3.06792 3.07734 3.08497 3.09515 3.10058 3.13176 3.15898 3.16776 3.18279 3.18397 3.19999 3.21292 3.21613 3.21887 3.22743 3.24160 3.24599 3.25094 3.25427 3.25981 3.26096 3.26493 3.26916 3.27631 3.28069 3.30284 3.32035 3.32850 3.35496 3.36487 3.37296 3.41878 3.43065 3.44081 3.44351 3.44568 3.44736 3.44939 3.45477 3.45668 3.45767 3.46164 3.47193 3.47763 3.52040 3.52963 3.53164 3.53479 3.54249 3.54547 3.55029 3.56809 3.73878 3.88604 3.89589 4.11237 4.14435 4.18435 4.18937 4.20063 4.21731 4.22380 4.24648 4.30053 4.33010 4.35379 4.37055 4.40044 4.42489 4.44387 4.46217 4.46980 4.48763 4.49905 4.51270 4.52808 4.55270 4.59533 4.60776 4.61715 4.62795 4.64807 4.65971 4.69412 4.74655 4.77261 4.80015 4.85286 4.85893 4.89388 4.98290 5.03464</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">0.219103 0.228416 0.403800 -0.213783 0.135057 0.143862 0.170010 -0.484511 -0.643094 -0.672954 -0.037070 0.152656 0.144158 0.597085 0.135168 -0.356513 0.149495 0.116241 0.108115 -0.339732 0.109922 0.110623 0.139239 -0.364919 0.124286 0.125720 0.129777 -0.512350 -0.586602 -0.393747 0.125079 0.643728 -0.594663 -0.514943 -0.106338 0.114100 0.125058 0.125995 0.843574 -0.182623 -0.351451 0.099460 0.126000 0.114511 -0.342930 0.114083 0.114658 0.102198 -0.357240 0.152533 0.091778 0.102147 -0.094447 -0.168321 -0.158895 -0.139821 0.120063 -0.142475 0.129705 -0.153803 0.137600 0.137170 0.139250 -0.101191 -0.169206 -0.140326 -0.148476 0.125424 -0.152316 0.145196 -0.153145 0.134002 0.136333 0.135512</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>
<array dataType="xsd:double" dictRef="x:charge" size="38">0.219103 0.228416 0.403800 -0.069922 0.305067 -0.484511 -0.643094 -0.672954 0.259744 0.597085 0.135168 0.017337 0.020052 0.014864 -0.512350 -0.586602 -0.268668 0.643728 -0.594663 -0.514943 0.258815 0.843574 -0.182623 -0.011481 -0.011991 -0.010782 -0.094447 -0.048258 -0.029191 -0.002221 -0.005305 -0.014553 -0.101191 -0.043783 0.004870 -0.014474 -0.015983 -0.017634</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">-1.30423974e+00 2.39142899e+00 1.40432717e+00</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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">-3.2037 6.1390 3.5674</array>
<scalar dataType="xsd:double" dictRef="x:dipole">7.7896</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-273.7250 -234.4925 -246.6680</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.7249 26.8302 -3.7023</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.0965 17.1360 4.9605 1.7249 26.8302 -3.7023</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">-141.7721 -5.6606 4.2189 73.1620 3.6722 37.5115 8.3954 -3.3535 -9.6397 -25.4037</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14691.8548 -6958.8965 -3698.3770 135.8392 512.5422 -180.4973 -76.2694 71.4231 2.7984 -3447.7742 -3009.2909 -1747.6527 -45.2565 196.0921 -59.2257</array>
</list>
</property>
<property dictRef="cc:virtualorbs">
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<property dictRef="cc:occupiedorbs">
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</atom>
</atomArray>
<bondArray/>
<formula concise="C30H36NO6Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">498.4095999999997</scalar>
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<module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
<module cmlx:templateRef="l101.title">
<scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">scheme 9</scalar>
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<module cmlx:templateRef="l101.redundantcoords">
<scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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<module cmlx:templateRef="l101.isotope2">
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<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/19919/Gau-3236512.chk"</scalar>
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<scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
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<module cmlx:templateRef="l103.init">
<list cmlx:templateRef="length">
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<array dataType="xsd:integer" dictRef="g:atom1" size="76">1 1 1 2 2 3 3 4 4 5 5 10 11 11 11 14 14 14 15 15 15 15 16 16 16 20 20 20 24 24 24 30 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="76">2 8 11 3 10 4 9 5 6 7 8 39 12 13 28 28 29 30 16 20 24 28 17 18 19 21 22 23 25 26 27 31 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="76">1.3963 1.3726 1.5119 1.4148 1.3695 1.4649 1.2531 1.3418 1.0837 1.0841 1.3494 1.6788 1.095 1.0957 1.4594 1.3931 1.2305 1.4645 1.5349 1.5326 1.5355 1.4801 1.088 1.0952 1.0947 1.0956 1.0958 1.0921 1.0928 1.0939 1.0951 1.0862 1.4265 1.2316 1.3676 1.4154 1.0955 1.0937 1.0916 1.919 1.9007 1.8744 1.5363 1.538 1.5346 1.0991 1.0935 1.0969 1.0946 1.097 1.0986 1.0906 1.0995 1.0956 1.4014 1.4051 1.395 1.0878 1.3929 1.0879 1.3925 1.0863 1.3943 1.0864 1.086 1.4025 1.4026 1.3949 1.0891 1.3927 1.0883 1.3934 1.0863 1.3944 1.0862 1.0863</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="132">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="132">2 2 8 1 1 3 2 2 4 3 3 5 4 4 7 1 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 14 14 31 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="132">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 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 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="132">8 11 11 3 10 10 4 9 9 5 6 6 7 8 8 5 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 31 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="132">117.9737 121.692 111.2035 121.7535 117.3115 120.1842 114.3275 122.115 123.5317 120.0643 119.5493 120.3529 125.1699 123.1296 111.6621 118.8868 132.2866 107.8961 106.9313 110.8387 108.0818 112.6859 110.1903 122.4072 110.4026 127.1769 110.6965 106.8177 109.8885 109.9807 109.7926 109.6175 111.4991 109.936 109.2037 108.7821 109.1862 108.1681 110.8586 110.3367 109.6053 108.1525 109.222 108.6174 112.9864 108.852 110.8841 107.2478 108.6291 108.0662 114.5582 119.7694 122.0898 117.3835 124.7861 114.4847 125.1958 114.3739 120.2067 114.5124 111.1512 111.6448 106.1627 108.3183 109.7748 109.773 115.074 96.8027 112.1393 107.442 116.2628 106.7642 107.9325 110.1994 112.8764 108.6272 109.0754 108.0505 109.8875 110.8517 112.0137 108.1901 107.4847 108.2759 112.2982 112.114 109.5222 107.4159 107.8232 107.4576 111.1962 109.396 111.7864 108.7727 108.3962 107.1673 122.9999 119.623 117.348 121.5166 119.7671 118.7103 121.5769 119.2603 119.1612 120.043 119.9101 120.0459 119.9494 120.0033 120.0469 119.565 120.2276 120.2063 123.1056 118.6424 118.1788 121.1352 120.1361 118.7285 120.8623 120.7992 118.3341 119.8729 119.9802 120.1469 120.2246 119.32 120.4546 119.7262 120.0344 120.2394</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="132">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="183">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="183">8 8 11 11 2 11 2 2 2 8 8 8 1 1 10 10 1 3 2 2 9 9 3 3 6 6 4 7 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 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 14 14 31 31 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="183">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 10 10 10 11 11 11 11 11 11 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 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="183">2 2 2 2 8 8 11 11 11 11 11 11 3 3 3 3 10 10 4 4 4 4 5 5 5 5 8 8 39 39 39 28 28 28 28 28 28 28 28 28 28 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 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="183">3 10 3 10 5 5 12 13 28 12 13 28 4 9 4 9 39 39 5 6 5 6 7 8 7 8 1 1 40 53 64 14 15 14 15 14 15 11 15 11 15 31 32 31 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 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="183">-20.1606 169.7546 -164.1808 25.7344 23.4521 171.0272 -25.0954 90.9597 -148.9144 -171.279 -55.2238 64.9021 6.2029 -175.5831 176.0083 -5.7777 175.7126 5.4645 4.3763 -177.7208 -173.809 4.0939 176.6778 -0.8801 -1.208 -178.766 -13.4142 168.7336 66.0988 178.9964 -69.7722 18.0051 -141.1036 -103.0248 97.8664 136.1682 -22.9405 -153.9277 4.6427 24.8329 -176.5966 51.8546 -149.9991 -129.4587 28.6877 57.3302 178.0588 -63.4151 177.052 -62.2195 56.3066 -64.1102 56.6184 175.1445 60.234 -179.9783 -60.4113 -57.5707 62.217 -178.216 -178.269 -58.4814 61.0856 -170.9738 -51.95 66.8015 -50.7916 68.2322 -173.0163 70.0122 -170.964 -52.2125 -150.9104 51.5986 87.1097 -70.3813 -33.8079 168.701 -170.1153 15.3379 -11.4114 174.0417 169.9911 -4.8533 -60.8628 60.208 179.8083 4.8609 123.3364 -115.7609 -101.643 16.8326 137.7353 138.8742 -102.6502 18.2525 144.7377 -37.278 -96.2602 81.7241 29.1233 -152.8924 -177.0729 -0.2449 47.6158 -135.5563 -72.2332 104.5947 175.5071 -64.9534 56.1082 56.031 175.5705 -63.3679 -61.5201 58.0194 179.081 -61.6387 59.4136 178.5994 56.41 177.4623 -63.3519 174.6118 -64.3359 54.8498 56.9948 177.1583 -64.3054 -62.9722 57.1913 175.7276 179.1131 -60.7234 57.8129 177.7067 -3.1918 -0.3206 178.7809 -177.7957 2.6571 0.3012 -179.2461 0.0784 179.7003 -179.0323 0.5897 -0.0391 -179.801 179.5086 -0.2534 0.1949 179.8156 -179.4265 0.1942 -0.2139 -179.8347 179.5479 -0.0728 176.9004 -2.9258 0.0586 -179.7676 -176.9345 3.8442 0.0512 -179.17 -0.092 179.8447 179.7366 -0.3267 -0.1278 -179.8035 179.1122 -0.5634 0.0151 179.9674 -179.9216 0.0308 0.0936 -179.8586 179.7656 -0.1866</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="183">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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</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">saddle point</scalar>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Step number 1 out of a maximum of 2</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
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<module cmlx:templateRef="negativeeigenvaluelist">
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D3        D4        D42       D6        D44</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.26215   0.25622   0.25003  -0.24462   0.21656</scalar>
<scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">D7        D79       D12       D80       D11</scalar>
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<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 82.47 degrees.</array>
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<module cmlx:templateRef="l103.deltas">
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<array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 8 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 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="132">8 11 11 3 10 10 4 9 9 5 6 6 7 8 8 5 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 31 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="132">117.9737 121.692 111.2035 121.7535 117.3115 120.1842 114.3275 122.115 123.5317 120.0643 119.5493 120.3529 125.1699 123.1296 111.6621 118.8868 132.2866 107.8961 106.9313 110.8387 108.0818 112.6859 110.1903 122.4072 110.4026 127.1769 110.6965 106.8177 109.8885 109.9807 109.7926 109.6175 111.4991 109.936 109.2037 108.7821 109.1862 108.1681 110.8586 110.3367 109.6053 108.1525 109.222 108.6174 112.9864 108.852 110.8841 107.2478 108.6291 108.0662 114.5582 119.7694 122.0898 117.3835 124.7861 114.4847 125.1958 114.3739 120.2067 114.5124 111.1512 111.6448 106.1627 108.3183 109.7748 109.773 115.074 96.8027 112.1393 107.442 116.2628 106.7642 107.9325 110.1994 112.8764 108.6272 109.0754 108.0505 109.8875 110.8517 112.0137 108.1901 107.4847 108.2759 112.2982 112.114 109.5222 107.4159 107.8232 107.4576 111.1962 109.396 111.7864 108.7727 108.3962 107.1673 122.9999 119.623 117.348 121.5166 119.7671 118.7103 121.5769 119.2603 119.1612 120.043 119.9101 120.0459 119.9494 120.0033 120.0469 119.565 120.2276 120.2063 123.1056 118.6424 118.1788 121.1352 120.1361 118.7285 120.8623 120.7992 118.3341 119.8729 119.9802 120.1469 120.2246 119.32 120.4546 119.7262 120.0344 120.2394</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
<list cmlx:templateRef="dihed">
<array dataType="xsd:string" dictRef="g:symbol" size="182">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</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="182">8 8 11 11 2 11 2 2 2 8 8 8 1 1 10 10 1 3 2 2 9 9 3 3 6 6 4 7 2 2 2 1 1 12 12 13 13 29 29 30 30 28 28 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 14 14 31 31 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</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="182">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 10 10 10 11 11 11 11 11 11 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 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</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="182">2 2 2 2 8 8 11 11 11 11 11 11 3 3 3 3 10 10 4 4 4 4 5 5 5 5 8 8 39 39 39 28 28 28 28 28 28 28 28 28 28 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 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</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="182">3 10 3 10 5 5 12 13 28 12 13 28 4 9 4 9 39 39 5 6 5 6 7 8 7 8 1 1 40 53 64 14 15 14 15 14 15 11 15 11 15 31 32 31 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 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</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="182">-20.1606 169.7546 -164.1808 25.7344 23.4521 171.0272 -25.0954 90.9597 -148.9144 -171.279 -55.2238 64.9021 6.2029 -175.5831 176.0083 -5.7777 175.7126 5.4645 4.3763 -177.7208 -173.809 4.0939 176.6778 -0.8801 -1.208 -178.766 -13.4142 168.7336 66.0988 178.9964 -69.7722 18.0051 -141.1036 -103.0248 97.8664 136.1682 -22.9405 -153.9277 4.6427 24.8329 -176.5966 51.8546 -149.9991 -129.4587 28.6877 57.3302 178.0588 -63.4151 177.052 -62.2195 56.3066 -64.1102 56.6184 175.1445 60.234 -179.9783 -60.4113 -57.5707 62.217 -178.216 -178.269 -58.4814 61.0856 -170.9738 -51.95 66.8015 -50.7916 68.2322 -173.0163 70.0122 -170.964 -52.2125 -150.9104 51.5986 87.1097 -70.3813 -33.8079 168.701 -170.1153 15.3379 -11.4114 174.0417 169.9911 -4.8533 -60.8628 60.208 179.8083 4.8609 123.3364 -115.7609 -101.643 16.8326 137.7353 138.8742 -102.6502 18.2525 144.7377 -37.278 -96.2602 81.7241 29.1233 -152.8924 -177.0729 -0.2449 47.6158 -135.5563 -72.2332 104.5947 175.5071 -64.9534 56.1082 56.031 175.5705 -63.3679 -61.5201 58.0194 179.081 -61.6387 59.4136 178.5994 56.41 177.4623 -63.3519 174.6118 -64.3359 54.8498 56.9948 177.1583 -64.3054 -62.9722 57.1913 175.7276 179.1131 -60.7234 57.8129 177.7067 -3.1918 -0.3206 178.7809 -177.7957 2.6571 0.3012 -179.2461 0.0784 179.7003 -179.0323 0.5897 -0.0391 -179.801 179.5086 -0.2534 0.1949 179.8156 -179.4265 0.1942 -0.2139 -179.8347 179.5479 -0.0728 176.9004 -2.9258 0.0586 -179.7676 -176.9345 3.8442 0.0512 -179.17 -0.092 179.8447 179.7366 -0.3267 -0.1278 -179.8035 179.1122 -0.5634 0.0151 179.9674 -179.9216 0.0308 0.0936 -179.8586 179.7656</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="182">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
</list>
</module>
<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.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">4844.4708640512</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">-0.0084279821</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">0.1317756 0.0797861 0.0654872</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=  4.59D-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=   740   740   740   740   740 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">-1959.94524828757</scalar>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1959.94524829</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">1.944773295592e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-1.430037586492e+04</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">5.551204567132e+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=  2147483648 LenX=  2146330883 LenY=  2145761613</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">22424 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=    2147483648 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= 790000000 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= 2.70D+02 5.36D+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= 3.67D+01 6.47D-01.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 8.74D-14 1.00D-09 XBig12= 5.59D-01 5.10D-02.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 8.74D-14 1.00D-09 XBig12= 5.07D-03 4.12D-03.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 8.74D-14 1.00D-09 XBig12= 2.92D-05 4.72D-04.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 8.74D-14 1.00D-09 XBig12= 1.14D-07 2.95D-05.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  6 Test12= 8.74D-14 1.00D-09 XBig12= 3.67D-10 1.28D-06.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">11 vectors produced by pass  7 Test12= 8.74D-14 1.00D-09 XBig12= 1.14D-12 6.95D-08.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  8 Test12= 8.74D-14 1.00D-09 XBig12= 4.09D-15 3.65D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  9 Test12= 8.74D-14 1.00D-09 XBig12= 8.86D-16 1.36D-09.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
<scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1479 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      486.93 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">545.761 26.824 503.460 0.279 10.244 411.556</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.661 28.469 457.473 -0.148 12.750 397.589</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">PT56378.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2026-07-12T04:35:30.000</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
<array dataType="xsd:double" dictRef="g:alphaocc" size="143">-67.01710 -19.68142 -19.62682 -19.62347 -19.56365 -19.56219 -19.55993 -14.74084 -10.61638 -10.61291 -10.60393 -10.59608 -10.58023 -10.56717 -10.55993 -10.55851 -10.55363 -10.53418 -10.53251 -10.53229 -10.53127 -10.53111 -10.53100 -10.52972 -10.52878 -10.52387 -10.52177 -10.51908 -10.51610 -10.51590 -10.51314 -10.51213 -10.51157 -10.50929 -10.50726 -10.50433 -10.50195 -10.48257 -5.54107 -3.85236 -3.85059 -3.84972 -1.20768 -1.16796 -1.12501 -1.10608 -1.07941 -1.06666 -1.00853 -0.93459 -0.92910 -0.89282 -0.87562 -0.86270 -0.85087 -0.81988 -0.81750 -0.81337 -0.81130 -0.80873 -0.77193 -0.75600 -0.74881 -0.74848 -0.74550 -0.74399 -0.71236 -0.66850 -0.66352 -0.66116 -0.65591 -0.65496 -0.64888 -0.61504 -0.59622 -0.59028 -0.58352 -0.57168 -0.56482 -0.56252 -0.55032 -0.54558 -0.52343 -0.52108 -0.51646 -0.51420 -0.50359 -0.50077 -0.49745 -0.49482 -0.48989 -0.48873 -0.48763 -0.47873 -0.47813 -0.47430 -0.47059 -0.46540 -0.46241 -0.45780 -0.45460 -0.45051 -0.44841 -0.44540 -0.44178 -0.43486 -0.43016 -0.42635 -0.42407 -0.42141 -0.41658 -0.41408 -0.41072 -0.40882 -0.40790 -0.40627 -0.40142 -0.39679 -0.39314 -0.38756 -0.38596 -0.37851 -0.37592 -0.37202 -0.36976 -0.36443 -0.36334 -0.35834 -0.35067 -0.32067 -0.31808 -0.31237 -0.30208 -0.29414 -0.28671 -0.28079 -0.27884 -0.27700 -0.27402 -0.27163 -0.25831 -0.25238 -0.17380</array>
<array dataType="xsd:double" dictRef="g:alphavirt" size="611">0.03471 0.03922 0.04710 0.05102 0.05599 0.06991 0.09932 0.11846 0.12684 0.14307 0.16057 0.16550 0.17024 0.17550 0.17903 0.18316 0.18595 0.19176 0.19447 0.19770 0.19789 0.20447 0.21216 0.21449 0.21682 0.22164 0.22505 0.22618 0.22686 0.23121 0.23282 0.23705 0.23884 0.24216 0.24546 0.24627 0.24892 0.25092 0.25217 0.25426 0.25761 0.26145 0.26275 0.26688 0.26908 0.27228 0.27755 0.27880 0.27932 0.28326 0.28886 0.29189 0.29657 0.29871 0.30562 0.30801 0.31528 0.32008 0.32465 0.32904 0.33674 0.34087 0.35033 0.35473 0.36038 0.36225 0.36675 0.36878 0.37440 0.37541 0.38862 0.39310 0.39859 0.40112 0.40379 0.42324 0.43676 0.44841 0.45314 0.45956 0.48839 0.50242 0.50621 0.50772 0.51385 0.52250 0.52788 0.53257 0.54718 0.56138 0.56449 0.56881 0.57245 0.57625 0.58270 0.59512 0.59685 0.60193 0.60633 0.61087 0.61333 0.61556 0.62045 0.62144 0.62567 0.63193 0.63537 0.64255 0.64806 0.65229 0.65398 0.65730 0.66260 0.66554 0.66755 0.67064 0.67161 0.67451 0.67744 0.67970 0.68071 0.68401 0.68522 0.69090 0.69271 0.69911 0.70279 0.71253 0.71608 0.71937 0.72515 0.72824 0.73505 0.73683 0.74426 0.74989 0.75396 0.75887 0.76739 0.77088 0.77783 0.78311 0.78605 0.79265 0.80431 0.80582 0.80983 0.81546 0.82587 0.82943 0.84328 0.85477 0.85693 0.86827 0.87459 0.87670 0.88673 0.88872 0.89651 0.89905 0.90181 0.90778 0.91005 0.91153 0.91236 0.91846 0.92116 0.92399 0.92831 0.93128 0.93381 0.93763 0.94127 0.94401 0.94548 0.95016 0.95230 0.95489 0.95784 0.96178 0.96375 0.96638 0.96792 0.97072 0.97637 0.97980 0.98385 0.98526 0.99013 0.99339 0.99397 1.00090 1.00434 1.00866 1.01237 1.01384 1.02033 1.02484 1.02873 1.03542 1.03840 1.03927 1.04917 1.05206 1.05804 1.05986 1.06365 1.06502 1.06791 1.07416 1.08007 1.08710 1.09303 1.09934 1.10730 1.11134 1.11502 1.11919 1.12274 1.13174 1.13670 1.15023 1.15679 1.16185 1.16805 1.17583 1.18588 1.18856 1.19442 1.19749 1.20469 1.20532 1.21593 1.22580 1.23005 1.24340 1.25645 1.26031 1.26334 1.27469 1.28249 1.29413 1.29621 1.30935 1.31614 1.32410 1.32914 1.34409 1.34526 1.35195 1.36258 1.37800 1.38762 1.39065 1.39597 1.41045 1.41421 1.41688 1.42207 1.42623 1.43377 1.43419 1.44331 1.45061 1.45279 1.46431 1.48011 1.48273 1.48563 1.48813 1.49328 1.49848 1.50177 1.51202 1.51424 1.51741 1.52163 1.52752 1.53245 1.54060 1.55343 1.55730 1.56007 1.57337 1.57948 1.58458 1.59390 1.59739 1.59894 1.61675 1.62153 1.62935 1.64831 1.65105 1.65580 1.68009 1.70626 1.71737 1.73808 1.75840 1.77705 1.78753 1.79115 1.79577 1.81397 1.82309 1.82538 1.82863 1.83243 1.83628 1.85399 1.85896 1.86197 1.86436 1.87612 1.88014 1.88308 1.89197 1.89811 1.90764 1.91476 1.92049 1.92427 1.92834 1.93175 1.93219 1.94042 1.94122 1.94690 1.95164 1.95564 1.96126 1.96578 1.97271 1.97475 1.98096 1.98436 1.98922 2.00107 2.00291 2.00467 2.00708 2.01042 2.01640 2.02055 2.02229 2.02823 2.03316 2.03501 2.03910 2.05048 2.05296 2.05675 2.06301 2.06507 2.06690 2.07104 2.07214 2.07491 2.08255 2.09019 2.09665 2.10215 2.10353 2.11049 2.11141 2.11701 2.11890 2.12220 2.12490 2.12620 2.12932 2.13160 2.13658 2.13944 2.14580 2.14730 2.15078 2.15766 2.16353 2.16812 2.17102 2.17775 2.18062 2.18183 2.18490 2.19156 2.19404 2.19447 2.20029 2.20401 2.20586 2.21325 2.22441 2.22745 2.23012 2.23293 2.24083 2.24559 2.25587 2.26439 2.26770 2.27134 2.28804 2.29126 2.31474 2.31837 2.33443 2.33902 2.34362 2.36195 2.36313 2.36663 2.36933 2.38558 2.39044 2.39646 2.40783 2.41092 2.42473 2.42805 2.42933 2.43158 2.43362 2.43606 2.43849 2.44203 2.45075 2.45356 2.46065 2.46981 2.47226 2.47921 2.48551 2.48649 2.49726 2.50749 2.51166 2.52242 2.53014 2.53463 2.54221 2.54564 2.55316 2.56125 2.56303 2.56439 2.57344 2.57669 2.57989 2.58404 2.58915 2.60144 2.60514 2.61121 2.62184 2.62554 2.63411 2.63854 2.64629 2.64859 2.65435 2.65857 2.66424 2.66975 2.67635 2.68124 2.68797 2.69021 2.69430 2.69722 2.69981 2.70118 2.70876 2.71609 2.72054 2.72541 2.73206 2.74070 2.75173 2.76002 2.76723 2.77386 2.77576 2.78039 2.78249 2.78436 2.78557 2.80075 2.80364 2.80886 2.81767 2.82383 2.82855 2.83641 2.84935 2.85368 2.86848 2.87412 2.88763 2.90105 2.90773 2.90997 2.91114 2.91299 2.92114 2.92903 2.94301 2.95690 2.96581 2.97615 2.97758 2.97895 2.98854 2.99572 3.01211 3.01419 3.02062 3.03517 3.06792 3.07734 3.08497 3.09515 3.10058 3.13176 3.15898 3.16776 3.18279 3.18397 3.19999 3.21292 3.21613 3.21887 3.22743 3.24160 3.24599 3.25094 3.25427 3.25981 3.26096 3.26493 3.26916 3.27631 3.28069 3.30284 3.32035 3.32850 3.35496 3.36487 3.37296 3.41878 3.43065 3.44081 3.44351 3.44568 3.44736 3.44939 3.45477 3.45668 3.45767 3.46164 3.47193 3.47763 3.52040 3.52963 3.53164 3.53479 3.54249 3.54547 3.55029 3.56809 3.73878 3.88604 3.89589 4.11237 4.14435 4.18435 4.18937 4.20063 4.21731 4.22380 4.24648 4.30053 4.33010 4.35379 4.37055 4.40044 4.42489 4.44387 4.46217 4.46980 4.48763 4.49905 4.51270 4.52808 4.55270 4.59533 4.60776 4.61715 4.62795 4.64807 4.65971 4.69412 4.74655 4.77261 4.80015 4.85286 4.85893 4.89388 4.98290 5.03464</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">0.219101 0.228416 0.403798 -0.213784 0.135057 0.143862 0.170010 -0.484511 -0.643092 -0.672954 -0.037071 0.152657 0.144158 0.597084 0.135167 -0.356513 0.149495 0.116241 0.108115 -0.339733 0.109922 0.110624 0.139239 -0.364919 0.124286 0.125720 0.129777 -0.512349 -0.586601 -0.393747 0.125079 0.643728 -0.594663 -0.514943 -0.106339 0.114100 0.125058 0.125995 0.843574 -0.182623 -0.351452 0.099460 0.126000 0.114511 -0.342930 0.114083 0.114658 0.102198 -0.357240 0.152533 0.091778 0.102147 -0.094446 -0.168321 -0.158896 -0.139821 0.120063 -0.142475 0.129705 -0.153803 0.137600 0.137170 0.139250 -0.101190 -0.169206 -0.140325 -0.148476 0.125424 -0.152316 0.145196 -0.153146 0.134002 0.136333 0.135512</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>
<array dataType="xsd:double" dictRef="x:charge" size="38">0.219101 0.228416 0.403798 -0.069922 0.305067 -0.484511 -0.643092 -0.672954 0.259744 0.597084 0.135167 0.017338 0.020052 0.014864 -0.512349 -0.586601 -0.268668 0.643728 -0.594663 -0.514943 0.258815 0.843574 -0.182623 -0.011481 -0.011991 -0.010782 -0.094446 -0.048258 -0.029191 -0.002221 -0.005305 -0.014553 -0.101190 -0.043783 0.004870 -0.014474 -0.015984 -0.017634</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">-1.26043221e+00 2.41526770e+00 1.40351649e+00</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
<array cmlx:templateRef="polariz" dataType="xsd:double" dictRef="cc:polarizability" size="6">5.45760588e+02 2.68242748e+01 5.03460082e+02 2.79248611e-01 1.02442765e+01 4.11555633e+02</array>
</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
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