l123.step ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
Template attributes ​
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l123.step |
| name | Intrinsic Reaction Coordinate step |
| repeat | * |
| pattern | \s*Pt.*Step\snumber.* |
| pattern2 | \s*Point\sNumber:.* |
| endPattern | .*$\s*Energies\sreported\srelative\sto\sthe\sTS\senergy\sof.* |
| endPattern2 | ~ |
| endOffset | 1 |
| xml:base | l123/l123.step.xml |
Input
Pt 1 Step number 1 out of a maximum of 20
Point Number: 1 Path Number: 1
CHANGE IN THE REACTION COORDINATE = 0.36396
NET REACTION COORDINATE UP TO THIS POINT = 0.36396
# OF POINTS ALONG THE PATH = 1
# OF STEPS = 1
Calculating another point on the path.
Input
Pt 8 Step number 1 out of a maximum of 300
Using modified Bulirsch-Stoer corrector integration.
Using distance weighted interpolants to fit PES.
PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1
Modified Bulirsch-Stoer Extrapolation Cycles:
EPS = 0.000010000000000
Cycle 1 NS= 48
PEZero: N= 2 I= 1 D= 5.26D-04 Err= 2.18D-05
Cycle 2 NS= 64 Truncation Error = 0.000021781
PEZero: N= 3 I= 2 D= 5.26D-04 Err= 1.45D-05
PEZero: N= 3 I= 1 D= 1.05D-03 Err= 3.37D-08
Cycle 3 NS= 96 Truncation Error = 0.000000034
BS completed in 3 cycles and 208 integration steps.
Maximum DWI energy std dev = 0.000001795 at pt 32
Maximum DWI gradient std dev = 0.006878170 at pt 38
SUMMARY OF CORRECTOR INTEGRATION:
Predictor End Point Energy = -904.816620
Old End Point Energy = -904.816620
Corrected End Point Energy = -904.816621
Predictor End-Start Dist. = 0.100953
Old End-Start Dist. = 0.100953
New End-Start Dist. = 0.100942
New End-Old End Dist. = 0.000805
CORRECTOR INTEGRATION CONVERGENCE:
Recorrection delta-x convergence threshold: 0.010000
Delta-x Convergence Met
Point Number: 8 Path Number: 1
CURRENT STRUCTURE
Cartesian Coordinates (Ang):
---------------------------------------------------------------------
Center Atomic Coordinates (Angstroms)
Number Number X Y Z
---------------------------------------------------------------------
1 8 1.298253 2.944168 0.589890
2 6 1.815866 3.992682 -0.269492
3 1 1.731897 3.696965 -1.329038
4 1 1.223198 4.897022 -0.069893
5 1 2.869244 4.161596 0.003942
6 6 -1.502329 -0.226401 -0.024902
7 6 -0.031729 -0.017283 0.365624
8 1 -0.037329 0.092947 1.473537
9 6 0.820665 -1.272962 0.099054
10 9 -2.200060 0.888079 0.259687
11 9 -2.083000 -1.239873 0.644470
12 9 -1.658292 -0.469970 -1.335275
13 9 2.083859 -1.054456 0.504201
14 9 0.373675 -2.356158 0.764555
15 9 0.869269 -1.597069 -1.201866
16 8 0.478172 1.042199 -0.323777
17 1 0.393322 2.196174 0.134300
18 1 1.786802 2.096863 0.402215
---------------------------------------------------------------------
CHANGE IN THE REACTION COORDINATE = 0.10094
NET REACTION COORDINATE UP TO THIS POINT = 0.80745
# OF POINTS ALONG THE PATH = 8
# OF STEPS = 1
Calculating another point on the path.
Output text
xml
<comment class="example.output" id="l123.step">
<module cmlx:templateRef="l123.step">
<scalar dataType="xsd:integer" dictRef="cc:step">1</scalar>
<scalar id="l123.direction">forward</scalar>
</module>
</comment>Template definition
xml
<templateList> <template pattern="\s*Point\sNumber:.*" endPattern=".*" endOffset="0"> <record>\s*Point\sNumber:{I,cc:step}.*</record> <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
</template> <template pattern="\s*Calculation\sof\sFORWARD\spath\scomplete.*" endPattern="\s*Beginning\scalculation\sof\sthe\sREVERSE\spath.*" endOffset="1"> <transform process="addChild" xpath="." elementName="cml:scalar" id="l123.direction" /> <transform process="setValue" xpath=".//cml:scalar[@id='l123.direction']" value="forward" /> <transform process="pullup" xpath=".//cml:scalar" />
</template> <transform process="delete" xpath=".//cml:list[count(*)=0]" /> <transform process="delete" xpath=".//cml:module[count(*)=0]" />
</templateList>