l301.basis2

Gaussian log

Table 229. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl301.basis2
namel301.basis2
pattern\s+General\sbasis\sread\sfrom\scards.*
endPattern\s*NAtoms=.*
repeat*
endOffset1
xml:basel301/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. 

<comment class="example.output" id="l301.basis2">
		   <module cmlx:lineCount="18" cmlx:templateRef="l301.basis2">
			   <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
			   <module cmlx:lineCount="3" cmlx:templateRef="centers">
			   	<array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
			   	<scalar dataType="xsd:string" dictRef="cc:basis">sto-3g</scalar>  
			   </module>
			   <module cmlx:lineCount="3" cmlx:templateRef="centers">
			   	<array dataType="xsd:integer" dictRef="cc:atomcount" size="1">2</array>
			   	<scalar dataType="xsd:string" dictRef="cc:basis">6-31g</scalar> 
			   </module>
			   <module cmlx:lineCount="1" cmlx:templateRef="ernie">
			    <scalar dataType="xsd:double" dictRef="g:thresh">0.001</scalar>
			    <scalar dataType="xsd:double" dictRef="g:tol">1.0E-6</scalar>
			    <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
			   </module>
			   <module cmlx:lineCount="6" cmlx:templateRef="symaddnuc">
			    <scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
			    <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
			    <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
			    <scalar dataType="xsd:string" dictRef="x:symmetrystatus">off</scalar>
			    <scalar dataType="xsd:integer" dictRef="cc:basiscount">3</scalar>
			    <scalar dataType="xsd:integer" dictRef="g:primbasis">7</scalar>
			    <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">3</scalar>
			    <scalar dataType="xsd:integer" dictRef="cc:alphae">1</scalar>
			    <scalar dataType="xsd:integer" dictRef="cc:betae">1</scalar>
			    <scalar dataType="xsd:double" dictRef="cc:nucrepener">0.8819620143</scalar>
			   </module>			   
			    <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000</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=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>			   
			   <module cmlx:lineCount="1" cmlx:templateRef="natoms">
			    <list cmlx:templateRef="natoms">
			     <list>
			      <scalar dataType="xsd:integer" dictRef="cc:natoms">2</scalar>
			      <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">2</scalar>
			      <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">2</scalar>
			      <scalar dataType="xsd:double" dictRef="g:sfac">0.75</scalar>
			      <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
			      <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
			     </list>
			    </list>
			   </module>
			  </module>
	</comment>

Output text. 

<comment class="example.output" id="l301.basis2a">
		  <module cmlx:lineCount="80" cmlx:templateRef="l301.basis2">
		   <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
		   <module cmlx:lineCount="3" cmlx:templateRef="centers">
		    <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">1</array>
		    <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar> ****
		    </module>
		   <module cmlx:lineCount="5" cmlx:templateRef="centers">
		    <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">5 6</array>
		    <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
		    <list cmlx:templateRef="shell">
		     <scalar dataType="xsd:string" dictRef="x:itype">D</scalar>
		     <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
		     <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
		     <array dataType="xsd:double" dictRef="x:exponent" size="1">0.387</array>
		     <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0</array>
		    </list>
		   </module>
		   <module cmlx:lineCount="8" cmlx:templateRef="centers">
		    <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>
		    <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
		   </module>
		   <module cmlx:lineCount="1" cmlx:templateRef="ernie">
		    <scalar dataType="xsd:double" dictRef="g:thresh">0.001</scalar>
		    <scalar dataType="xsd:double" dictRef="g:tol">1.0E-6</scalar>
		    <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
		   </module>
		   <module cmlx:lineCount="1" cmlx:templateRef="erniedeleted">
		    <list cmlx:templateRef="deleted">
		     <list>
		      <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
		      <scalar dataType="xsd:integer" dictRef="g:ernietotal">250</scalar>
		     </list>
		    </list>
		   </module>
			<module cmlx:templateRef="pseudopot">
			   <module cmlx:templateRef="atom">
			      <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
			      <scalar dataType="xsd:integer" dictRef="cc:elementType">45</scalar>
			      <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
			      <module cmlx:templateRef="header">
			         <module cmlx:templateRef="params">
			            <scalar dataType="xsd:string" dictRef="cc:angmomentum">F and up</scalar>
			            <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
			            <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">600.3243032 157.6910176 49.8841995 15.5966895 5.5099296</array>
			            <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430</array>
			            <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
			         </module>
			         <module cmlx:templateRef="params">
			            <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - F</scalar>
			            <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
			            <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">59.3442526 83.7426061 18.4530248 12.4194606 8.8172913</array>
			            <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400</array>
			            <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
			         </module>
			         <module cmlx:templateRef="params">
			            <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - F</scalar>
			            <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
			            <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">53.4309068 65.6671843 16.8369862 11.3042136 8.0312444</array>
			            <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510</array>
			            <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
			         </module>
			         <module cmlx:templateRef="params">
			            <scalar dataType="xsd:string" dictRef="cc:angmomentum">D - F</scalar>
			            <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
			            <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">64.3993653 43.4625053 19.4020301 4.6879328</array>
			            <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.02795320 24.75265160 142.68442890 32.14068570</array>
			            <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
			         </module>
			      </module>
			   </module>
			   <module cmlx:templateRef="atom">
			      <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
			      <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
			      <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
			   </module>
			   <module cmlx:templateRef="atom">
			      <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
			      <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
			      <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
			   </module>
			   <module cmlx:templateRef="atom">
			      <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
			      <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
			      <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
			   </module>
			   <module cmlx:templateRef="atom">
			      <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
			      <scalar dataType="xsd:integer" dictRef="cc:elementType">15</scalar>
			      <scalar dataType="xsd:integer" dictRef="x:valelectrons">5</scalar>
			      <module cmlx:templateRef="header">
			         <module cmlx:templateRef="params">
			            <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
			            <array dataType="xsd:integer" dictRef="g:powerofr" size="5">1 2 2 2 2</array>
			            <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">462.1211423 93.6863701 21.2349094 6.3388415 2.0620684</array>
			            <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">-10.00000000 -79.48646580 -28.36682510 -9.85775890 -1.01637830</array>
			            <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
			         </module>
			         <module cmlx:templateRef="params">
			            <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
			            <array dataType="xsd:integer" dictRef="g:powerofr" size="5">0 1 2 2 2</array>
			            <array dataType="xsd:double" dictRef="cc:basisexponent" size="5">78.0831823 58.9576810 36.0571255 11.2464453 2.6757561</array>
			            <array dataType="xsd:double" dictRef="cc:expcoeff" size="5">3.00000000 12.91041540 150.02502980 71.70831460 23.03970120</array>
			            <array dataType="xsd:double" dictRef="g:socoeff" size="5">0.00000000 0.00000000 0.00000000 0.00000000 0.00000000</array>
			         </module>
			      </module>
			   </module>
			</module>
		   <module cmlx:lineCount="6" cmlx:templateRef="symaddnuc">
		    <scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
		    <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
		    <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
		    <scalar dataType="xsd:string" dictRef="x:symmetrystatus">on</scalar>
		    <scalar dataType="xsd:integer" dictRef="cc:basiscount">305</scalar>
		    <scalar dataType="xsd:integer" dictRef="g:primbasis">554</scalar>
		    <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">322</scalar>
		    <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
		    <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
		    <scalar dataType="xsd:double" dictRef="cc:nucrepener">1179.5598964811</scalar>
		    <array dataType="xsd:integer" dictRef="cc:adapted" size="1">305</array>
		    <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
		   </module>
		   <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000</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=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0</scalar>   	
		   <module cmlx:lineCount="1" cmlx:templateRef="natoms">
		    <list cmlx:templateRef="natoms">
		     <list>
		      <scalar dataType="xsd:integer" dictRef="cc:natoms">111</scalar>
		      <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
		      <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
		      <scalar dataType="xsd:double" dictRef="g:sfac">0.75</scalar>
		      <scalar dataType="xsd:integer" dictRef="g:natfmm">80</scalar>
		      <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
		     </list>
		    </list>
		   </module>
		  </module>
	</comment>