l301.basis2
Type |
Status |
|---|---|
CML extraction template |
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HTML5 representation |
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Attribute |
Value |
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source |
Gaussian log |
id |
l301.basis2 |
name |
l301.basis2 |
pattern |
\s+General\sbasis\sread\sfrom\scards.* |
endPattern |
\s*NAtoms=.* |
repeat |
* |
endOffset |
1 |
xml:base |
l301/l301.basis2.xml |
Comment
symmadapt can not appear in result, so we add a conditional template, then gather this two modules into one
Input
General basis read from cards: (5D, 7F)
Centers: 1
sto-3g
******
Centers: 2
6-31g
******
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
3 basis functions, 7 primitive gaussians, 3 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.8819620143 Hartrees.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
305 basis functions, 554 primitive gaussians, 322 cartesian basis functions
64 alpha electrons 64 beta electrons
nuclear repulsion energy 1179.5598964811 Hartrees.
IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Input
General basis read from cards: (5D, 7F)
Centers: 1
lanl2dz
****
Centers: 5 6
lanl2dz
D 1 1.00
Exponent= 3.8700000000D-01 Coefficients= 1.0000000000D+00
****
Centers: 3 10 11 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
Centers: 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56
Centers: 57 58 59 60 61 62 63 64 65 X 102 103 104 106 108 2 12 13 14 15
Centers: 16 17 18 19 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81
Centers: 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99100105
Centers: 107109110111 4 7 8 9
6-31g(d,p)
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 1 primitive shells out of 250 were deleted.
======================================================================================================
Pseudopotential Parameters
======================================================================================================
Center Atomic Valence Angular Power
Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient
======================================================================================================
1 45 17
F and up
0 600.3243032 -0.05389580 0.00000000
1 157.6910176 -20.13162820 0.00000000
2 49.8841995 -105.36541210 0.00000000
2 15.5966895 -42.32743700 0.00000000
2 5.5099296 -3.66540430 0.00000000
S - F
0 59.3442526 2.97537280 0.00000000
1 83.7426061 25.12303060 0.00000000
2 18.4530248 626.09261450 0.00000000
2 12.4194606 -812.25493850 0.00000000
2 8.8172913 467.37293400 0.00000000
P - F
0 53.4309068 4.95372130 0.00000000
1 65.6671843 20.48711160 0.00000000
2 16.8369862 598.01201390 0.00000000
2 11.3042136 -718.40590280 0.00000000
2 8.0312444 382.81731510 0.00000000
D - F
0 64.3993653 3.02795320 0.00000000
1 43.4625053 24.75265160 0.00000000
2 19.4020301 142.68442890 0.00000000
2 4.6879328 32.14068570 0.00000000
2 1
No pseudopotential on this center.
3 6
No pseudopotential on this center.
4 8
No pseudopotential on this center.
5 15 5
D and up
1 462.1211423 -10.00000000 0.00000000
2 93.6863701 -79.48646580 0.00000000
2 21.2349094 -28.36682510 0.00000000
2 6.3388415 -9.85775890 0.00000000
2 2.0620684 -1.01637830 0.00000000
S - D
0 78.0831823 3.00000000 0.00000000
1 58.9576810 12.91041540 0.00000000
2 36.0571255 150.02502980 0.00000000
2 11.2464453 71.70831460 0.00000000
2 2.6757561 23.03970120 0.00000000
...
======================================================================================================
There are 305 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
305 basis functions, 554 primitive gaussians, 322 cartesian basis functions
64 alpha electrons 64 beta electrons
nuclear repulsion energy 1179.5598964811 Hartrees.
IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 111 NActive= 31 NUniq= 31 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
Output text
1<comment class="example.output" id="l301.basis2">
2 <module cmlx:lineCount="18" cmlx:templateRef="l301.basis2">
3 <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
4 <module cmlx:lineCount="3" cmlx:templateRef="centers">
5 <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
6 <scalar dataType="xsd:string" dictRef="cc:basis">sto-3g</scalar>
7 </module>
8 <module cmlx:lineCount="3" cmlx:templateRef="centers">
9 <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">2</array>
10 <scalar dataType="xsd:string" dictRef="cc:basis">6-31g</scalar>
11 </module>
12 <module cmlx:lineCount="1" cmlx:templateRef="ernie">
13 <scalar dataType="xsd:double" dictRef="g:thresh">0.001</scalar>
14 <scalar dataType="xsd:double" dictRef="g:tol">1.0E-6</scalar>
15 <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
16 </module>
17 <module cmlx:lineCount="6" cmlx:templateRef="symaddnuc">
18 <scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
19 <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
20 <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
21 <scalar dataType="xsd:string" dictRef="x:symmetrystatus">off</scalar>
22 <scalar dataType="xsd:integer" dictRef="cc:basiscount">3</scalar>
23 <scalar dataType="xsd:integer" dictRef="g:primbasis">7</scalar>
24 <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">3</scalar>
25 <scalar dataType="xsd:integer" dictRef="cc:alphae">1</scalar>
26 <scalar dataType="xsd:integer" dictRef="cc:betae">1</scalar>
27 <scalar dataType="xsd:double" dictRef="cc:nucrepener">0.8819620143</scalar>
28 </module>
29 <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000</scalar>
30 <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000</scalar>
31 <scalar dataType="xsd:string" dictRef="g:misc">IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0</scalar>
32 <module cmlx:lineCount="1" cmlx:templateRef="natoms">
33 <list cmlx:templateRef="natoms">
34 <list>
35 <scalar dataType="xsd:integer" dictRef="cc:natoms">2</scalar>
36 <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">2</scalar>
37 <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">2</scalar>
38 <scalar dataType="xsd:double" dictRef="g:sfac">0.75</scalar>
39 <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
40 <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
41 </list>
42 </list>
43 </module>
44 </module>
45 </comment>
Output text
1<comment class="example.output" id="l301.basis2a">
2 <module cmlx:lineCount="80" cmlx:templateRef="l301.basis2">
3 <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
4 <module cmlx:lineCount="3" cmlx:templateRef="centers">
5 <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
6 <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar> ****
7 </module>
8 <module cmlx:lineCount="5" cmlx:templateRef="centers">
9 <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">5 6</array>
10 <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
11 <list cmlx:templateRef="shell">
12 <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
13 <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
14 <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
15 <array dataType="xsd:double" dictRef="x:exponent" size="1">0.387</array>
16 <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0</array>
17 </list>
18 </module>
19 <module cmlx:lineCount="8" cmlx:templateRef="centers">
20 <array dataType="xsd:integer" dictRef="cc:atomcount" size="108">3 10 11 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 12 102 103 104 106 108 2 12 13 14 15 16 17 18 19 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 105 107 109 110 111 4 7 8 9</array>
21 <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
22 </module>
23 <module cmlx:lineCount="1" cmlx:templateRef="ernie">
24 <scalar dataType="xsd:double" dictRef="g:thresh">0.001</scalar>
25 <scalar dataType="xsd:double" dictRef="g:tol">1.0E-6</scalar>
26 <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
27 </module>
28 <module cmlx:lineCount="1" cmlx:templateRef="erniedeleted">
29 <list cmlx:templateRef="deleted">
30 <list>
31 <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
32 <scalar dataType="xsd:integer" dictRef="g:ernietotal">250</scalar>
33 </list>
34 </list>
35 </module>
36 <module cmlx:templateRef="pseudopot">
37 <module cmlx:templateRef="atom">
38 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
39 <scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
40 <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
41 <module cmlx:templateRef="header">
42 <module cmlx:templateRef="params">
43 <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
44 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
45 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
46 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
47 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
48 </module>
49 <module cmlx:templateRef="params">
50 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
51 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
52 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
53 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
54 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
55 </module>
56 <module cmlx:templateRef="params">
57 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
58 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
59 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
60 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
61 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
62 </module>
63 <module cmlx:templateRef="params">
64 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
65 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
66 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
67 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
68 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
69 </module>
70 </module>
71 </module>
72 <module cmlx:templateRef="atom">
73 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
74 <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
75 <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
76 </module>
77 <module cmlx:templateRef="atom">
78 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
79 <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
80 <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
81 </module>
82 <module cmlx:templateRef="atom">
83 <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
84 <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
85 <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
86 </module>
87 <module cmlx:templateRef="atom">
88 <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
89 <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
90 <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</scalar>
91 <module cmlx:templateRef="header">
92 <module cmlx:templateRef="params">
93 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
94 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
95 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
96 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</array>
97 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
98 </module>
99 <module cmlx:templateRef="params">
100 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
101 <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
102 <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
103 <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</array>
104 <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
105 </module>
106 </module>
107 </module>
108 </module>
109 <module cmlx:lineCount="6" cmlx:templateRef="symaddnuc">
110 <scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
111 <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
112 <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
113 <scalar dataType="xsd:string" dictRef="x:symmetrystatus">on</scalar>
114 <scalar dataType="xsd:integer" dictRef="cc:basiscount">305</scalar>
115 <scalar dataType="xsd:integer" dictRef="g:primbasis">554</scalar>
116 <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
117 <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
118 <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
119 <scalar dataType="xsd:double" dictRef="cc:nucrepener">1179.5598964811</scalar>
120 <array dataType="xsd:integer" dictRef="cc:adapted" size="1">305</array>
121 <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
122 </module>
123 <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX= 0.000000</scalar>
124 <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000</scalar>
125 <scalar dataType="xsd:string" dictRef="g:misc">IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0</scalar>
126 <module cmlx:lineCount="1" cmlx:templateRef="natoms">
127 <list cmlx:templateRef="natoms">
128 <list>
129 <scalar dataType="xsd:integer" dictRef="cc:natoms">111</scalar>
130 <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
131 <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
132 <scalar dataType="xsd:double" dictRef="g:sfac">0.75</scalar>
133 <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
134 <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
135 </list>
136 </list>
137 </module>
138 </module>
139 </comment>
Template definition
1<record id="diffuse">\s+General\sbasis\sread\sfrom\scards\:\s+{X,cc:diffuse}</record>
2<transform process="pullup" xpath="./cml:list/cml:scalar[@dictRef='cc:diffuse']" />
3<templateList> <template id="centers" pattern="\s+Centers\:\s{1,3}\S.*" endPattern="\s+\*\*\*\*.*" endOffset="1" repeat="*"> <record id="atomcount" repeat="*" makeArray="true">\s+Centers\:\s+{1_20I3,cc:atomcount}\s*</record> <transform process="pullup" xpath="./descendant-or-self::cml:list/cml:array" /> <templateList> <template id="basis" pattern="\s+\S+\s*" endPattern=".*" endOffset="0"> <record id="basis">{X,cc:basis}</record> <transform process="pullup" xpath="./cml:list/cml:scalar" repeat="2" />
4 </template> <template id="shell" pattern="\s+\S+\s+\S+\s+\S+\s*" endPattern="\s+\S+\s+\S+\s+\S+\s*" endPattern2="\s+\*\*\*\*.*" endOffset="0" repeat="*"> <record id="shell">{A,x:itype}{I,x:ngauss}{F,x:scale}</record> <record id="shell1" repeat="*" makeArray="true">\s+Exponent\={E,x:exponent}Coefficients\={E,x:coeficient}</record> <transform process="move" to="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell1']/*" /> <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']/cml:list/cml:scalar" /> <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" />
5 </template>
6 </templateList>
7 </template> <template id="centers" pattern="\s+Centers\:\s{4,}\S.*" endPattern="\s+\*\*\*\*.*" endOffset="1" repeat="*"> <record id="atomcount" repeat="*" makeArray="true">\s+Centers\:\s{1_10I7,cc:atomcount}\s*</record> <transform process="pullup" xpath="./descendant-or-self::cml:list/cml:array" /> <templateList> <template id="basis" pattern="\s+\S+\s*" endPattern=".*" endOffset="0"> <record id="basis">{X,cc:basis}</record> <transform process="pullup" xpath="./cml:list/cml:scalar" repeat="2" />
8 </template> <template id="shell" pattern="\s+\S+\s+\S+\s+\S+\s*" endPattern="\s+\S+\s+\S+\s+\S+\s*" endPattern2="\s+\*\*\*\*.*" endOffset="0" repeat="*"> <record id="shell">{A,x:itype}{I,x:ngauss}{F,x:scale}</record> <record id="shell1" repeat="*" makeArray="true">\s+Exponent\={E,x:exponent}Coefficients\={E,x:coeficient}</record> <transform process="move" to="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell1']/*" /> <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']/cml:list/cml:scalar" /> <transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='shell']" />
9 </template>
10 </templateList>
11 </template>
12 </templateList>
13<templateList> <template id="ernie" pattern="\s*Ernie.*" endPattern=".*"> <record id="ernie" repeat="*">\s*Ernie:\sThresh={E,g:thresh}\s*Tol={E,g:tol}\s*Strict={A,g:strict}\.\s*</record>
14 </template> <template id="erniedeleted" pattern="\sErnie\:\s+\d+\s+primitive\sshells.*deleted.*" endPattern=".*" endOffset="0"> <record id="deleted">\sErnie\:{I,g:erniedeleted}primitive\sshells\sout\sof{I,g:ernietotal}were\sdeleted\.\s*</record>
15 </template>
16 </templateList>
17<transform process="pullup" xpath="./descendant-or-self::cml:list[@cmlx:templateRef='ernie']//cml:scalar" repeat="2" />
18<templateList> <template id="pseudopot" pattern="\s*\=+\s*$\s+Pseudopotential\s+Parameters\s*$\s*\=+\s*" endPattern=".*(on\sthis\scenter\.|\d)$\s*\=+\s*" endOffset="1"> <templateList> <template id="atom" pattern="\s{1,4}\d+\s+\d+.*" endPattern="(\s{1,4}\d+.*|\s*\=+\s*)" endPattern2="~" endOffset="0" repeat="*"> <templateList> <template id="header" pattern="\s+\d+\s+\d+\s*" endPattern="\s+No\spseudopotential\son\sthis\scenter.*" endPattern2="~" endOffset="1"> <record id="header">{I,cc:serial}{I,cc:elementType}</record> <record id="nopseudo">{X,cc:nopseudo}</record>
19 </template> <template id="header" pattern="\s+\d+\s+\d+\s+\d+\s*" endPattern="~" endOffset="1"> <record id="header">{I,cc:serial}{I,cc:elementType}{I,x:valelectrons}</record> <templateList> <template id="params" pattern="\s{30,}[A-Za-z]+.*" endPattern=".*$\s{30,}[A-Za-z]+.*" endPattern2="~" endOffset="1" repeat="*"> <record id="angmomentum">{X,cc:angmomentum}</record> <record id="values" repeat="*" makeArray="true">{I,g:powerofr}{F,cc:basisexponent}{F,cc:expcoeff}{F,g:socoeff}</record>
20 </template>
21 </templateList>
22 </template>
23 </templateList>
24 </template>
25 </templateList> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:serial' or @dictRef='cc:elementType' or @dictRef='x:valelectrons']" repeat="3" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:nopseudo']" repeat="2" /> <transform process="pullup" xpath=".//cml:scalar[@dictRef='cc:angmomentum']" /> <transform process="pullup" xpath=".//cml:array" /> <transform process="delete" xpath=".//cml:list[count(*)=0]" />
26 </template>
27 </templateList>
28<templateList id="symadnucl"> <template pattern="\s*There\sare.*" endPattern="\s+((?!(There)).)*" id="symmadapt" endOffset="0"> <record id="symmadapt" repeat="*" makeArray="true">\s*There\sare{I,cc:adapted}\ssymmetry\sadapted\sbasis\sfunctions\sof{A,cc:symm}symmetry\.\s*</record> <transform process="pullup" xpath="./descendant-or-self::cml:list/*" />
29 </template> <template pattern="\s*Integral\sbuffers\swill\sbe.*" endPattern="\s*nuclear repulsion.*" id="symaddnuc" endOffset="1"> <record id="buffer">\s*Integral\sbuffers\swill\sbe{I,g:buffer}\s*words\slong\.\s*</record> <record id="raff">\s*{X,g:integralformat}\sintegral\sformat\.\s*</record> <record id="twoe">\s*{X,g:twoe}\sintegral\ssymmetry\sis\sturned{X,x:symmetrystatus}\.\s*</record> <record id="basiscount">\s*{I,cc:basiscount}basis\sfunctions,{I,g:primbasis}primitive\sgaussians,{I,cc:cartesianbasis}cartesian\sbasis\sfunctions\s*</record> <record id="alphabeta">\s*{I,cc:alphae}alpha\selectrons\s*{I,cc:betae}beta\selectrons\s*</record> <record id="nucrep">\s*nuclear\srepulsion\senergy\s*{F,cc:nucrepener}Hartrees\.\s*</record> <transform process="pullup" xpath="./descendant-or-self::cml:list/*" />
30 </template> <template id="dispersion" pattern="\s+R6Disp.*" endPattern=".*" repeat="*"> <record>\s+R6Disp:{X,g:empdispersion}Dispersion\senergy={F,g:dispenergy}Hartrees.*</record> <transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:dispenergy']" units="nonsi:hartree" />
31 </template>
32 </templateList>
33<transform process="move" xpath="./descendant-or-self::cml:module[@cmlx:templateRef='symmadapt']/*" to="./descendant-or-self::cml:module[@cmlx:templateRef='symaddnuc']" />
34<transform process="delete" xpath="./descendant-or-self::cml:module[@cmlx:templateRef='symmadapt'][count(*)=0]" />
35<templateList id="misc"> <template pattern="\s*((IExCor)|(ScaDFX)|(IRadAn)).*" repeat="*" endPattern=".*" id="misc"> <record id="misc">\s*{X,g:misc}\s*</record> <transform process="pullup" xpath="./cml:list/*" repeat="2" />
36 </template>
37 </templateList>
38<templateList id="natoms"> <template pattern="\s*NAtoms=.*" endPattern=".*" endPattern2="~" repeat="*" id="natoms"> <record id="natoms" repeat="*">\s*NAtoms={I,cc:natoms}\sNActive={I,cc:nactiveatoms}\sNUniq={I,cc:uniqatoms}\sSFac={E,g:sfac}\sNAtFMM={I,g:natfmm}.*\sBig={A,g:big}\s*</record>
39 </template>
40 </templateList>
41<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
42<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
43<transform process="delete" xpath="./descendant-or-self::cml:module[count(*)=0]" />
44<transform process="delete" xpath="./descendant-or-self::cml:module[@cmlx:templateRef='NULL_ID']" />