l103.localminsaddle¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l103.localminsaddle |
| repeat | * |
| name | Eigenvalues |
| pattern | \s*Search for a (local minimum|saddle point)\..* |
| endPattern | \sIteration.*$\s*(ITry|Variable|ClnCor).* |
| endPattern2 | .*$\s+Item\s+.* |
| endPattern3 | ~ |
| endOffset | 1 |
| xml:base | l103/l103.localmin.xml |
Input
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- 0.00306 0.00490 0.00781 0.01202 0.01359
Eigenvalues --- 0.01462 0.01717 0.01847 0.02014 0.02079
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
Angle between quadratic step and forces= 73.42 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00231359 RMS(Int)= 0.00000714
Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000202
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202
ITry= 1 IFail=0 DXMaxC= 1.56D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
Input
Search for a saddle point.
Step number 1 out of a maximum of 137
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- -0.03403 0.00144 0.00463 0.00759 0.00906
Eigenvalues --- 0.01177 0.01317 0.01431 0.01623 0.01839
Eigenvalues --- 0.40148 0.40211 0.40329 0.46257 0.48142
Eigenvalues --- 0.51910 1.01166 1.025821000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.00000
Eigenvectors required to have negative eigenvalues:
R25 R14 R27 R16 D47
1 0.36641 0.36640 0.22975 0.22974 -0.19160
D48 D8 D11 D6 D9
1 0.19153 0.16306 -0.16304 0.15371 -0.15366
RFO step: Lambda0=9.155600927D-04 Lambda=-1.51225227D-04.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.01149217 RMS(Int)= 0.00020982
Iteration 2 RMS(Cart)= 0.00019717 RMS(Int)= 0.00012443
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012443
ITry= 1 IFail=0 DXMaxC= 1.56D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
Output text
<comment class="example.outputx" id="l103.localmin">
<module cmlx:templateRef="l103.localmin">
<scalar dataType="xsd:string" dictRef="cc:minmaxts" cmlx:templateRef="r">saddle point</scalar>
<scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Step number 1 out of a maximum of 137</scalar>
<scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">All quantities printed in internal units (Hartrees-Bohrs-Radians)</scalar>
<scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Swaping is turned off.</scalar>
<scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Second derivative matrix not updated -- analytic derivatives used.</scalar>
<array dataType="xsd:double" size="27" dictRef="cc:eigenvalues" cmlx:templateRef="eigenvaluelist">-0.03403 0.00144 0.00463 0.00759 0.00906 0.01177 0.01317 0.01431 0.01623 0.01839 0.40148 0.40211 0.40329 0.46257 0.48142 0.5191 1.01166 1.02582 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0</array>
<scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">RFO step: Lambda0=9.155600927D-04 Lambda=-1.51225227D-04.</scalar>
<scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Linear search not attempted -- option 19 set.</scalar>
<list cmlx:lineCount="2" cmlx:templateRef="iterationList">
<array dataType="xsd:integer" size="3" dictRef="cc:serial">1 2 3</array>
<array dataType="xsd:double" size="3" dictRef="g:rmscart">0.01149217 1.9717E-4 3.0E-8</array>
<array dataType="xsd:double" size="3" dictRef="g:rmsint">2.0982E-4 1.2443E-4 1.2443E-4</array>
</list>
</module>
</comment>
Output text
<comment class="example.output" id="l103.localmin.saddle">
<module cmlx:templateRef="l103.localminsaddle.">
<scalar dataType="xsd:string" dictRef="cc:minmaxts" cmlx:templateRef="r">saddle point</scalar>
<array dataType="xsd:string" size="9" dictRef="x:junk1" cmlx:templateRef="junk">Step number 1 out of a maximum of 137</array>
<array dataType="xsd:string" size="7" dictRef="x:junk1" cmlx:templateRef="junk">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
<array dataType="xsd:string" size="4" dictRef="x:junk1" cmlx:templateRef="junk">Swaping is turned off.</array>
<array dataType="xsd:string" size="9" dictRef="x:junk1" cmlx:templateRef="junk">Second derivative matrix not updated -- analytic derivatives used.</array>
<array dataType="xsd:double" size="27" dictRef="cc:eigenvalues" cmlx:templateRef="eigenvaluelist">-0.03403 0.00144 0.00463 0.00759 0.00906 0.01177 0.01317 0.01431 0.01623 0.01839 0.40148 0.40211 0.40329 0.46257 0.48142 0.5191 1.01166 1.02582 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0</array>
<module cmlx:lineCount="5" cmlx:templateRef="negativeeigenvaluelist">
<scalar dataType="xsd:string" dictRef="x:stuffff" cmlx:templateRef="grot">R25 R14 R27 R16 D47</scalar>
<scalar dataType="xsd:string" dictRef="x:stuffff" cmlx:templateRef="grot">1 0.36641 0.36640 0.22975 0.22974 -0.19160</scalar>
<scalar dataType="xsd:string" dictRef="x:stuffff" cmlx:templateRef="grot">D48 D8 D11 D6 D9</scalar> 1 0.19153 0.16306 -0.16304 0.15371 -0.15366
</module>
<array dataType="xsd:string" size="4" dictRef="x:junk1" cmlx:templateRef="junk">RFO step: Lambda0=9.155600927D-04 Lambda=-1.51225227D-04.</array>
<array dataType="xsd:string" size="8" dictRef="x:junk1" cmlx:templateRef="junk">Linear search not attempted -- option 19 set.</array>
<list cmlx:lineCount="2" cmlx:templateRef="iterationList">
<array dataType="xsd:integer" size="3" dictRef="cc:serial">1 2 3</array>
<array dataType="xsd:double" size="3" dictRef="g:rmscart">0.01149217 1.9717E-4 3.0E-8</array>
<array dataType="xsd:double" size="3" dictRef="g:rmsint">2.0982E-4 1.2443E-4 1.2443E-4</array>
</list>
</module>
</comment>
Template definition
<record id="r">\s*Search for a {X,cc:minmaxts}\.\s*</record>
<templateList> <template id="negativeeigenvaluelist" repeat="*" pattern="\s*Eigenvectors required to have negative eigenvalues.*" endPattern="\s\S.*" endOffset="0"> <record id="eigenvalue">\s*Eigenvectors required.*</record> <templateList> <template repeat="*" pattern=".*" endPattern=".*" endOffset="0" id="grot"> <record id="stufff" repeat="*">{X,x:stuffff}</record>
</template>
</templateList>
</template> <template id="eigenvaluelist" repeat="*" pattern="\s*Eigenvalues\s*\-\-\-.*" endPattern="\s*Eigenvalues\s*\-\-\-.*$\s*((?!Eigenvalues).)*" endPattern2="~" endOffset="1"> <record repeat="*" id="eigenvalue">\s*Eigenvalues\s*\-\-\-\s{1_5F10.5}\s*</record>
</template> <template id="iterationList" repeat="*" pattern="\s*Iteration.*" endPattern="~" endOffset="1"> <record makeArray="true" repeat="*" id="iteration">\s*Iteration{I,cc:serial}RMS\(Cart\)={F,g:rmscart}RMS\(Int\)={F,g:rmsint}\s*</record>
</template> <template pattern="\s*((Step number)|(RFO)|(All quant)|(Swaping)|(Linear search)|(Second deriv)|(Angle between)).*" endPattern=".*" repeat="*" id="junk"> <record id="foo">{1_20A,x:junk1}\s*</record>
</template>
</templateList>
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='eigenvalue']//cml:array" />
<transform process="addDictRef" xpath=".//cml:array[not(@dictRef)]" value="cc:eigenvalues" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:serial']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:rmscart']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:rmsint']" />
<transform process="delete" xpath=".//cml:module[not(cml:list)]" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='x:junk']" />
<transform process="pullupSingleton" xpath=".//cml:module[cml:list]" />
<transform process="pullupSingleton" xpath=".//cml:list" />
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='eigenvaluelist']/cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />