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speedup tamc regtest, use standard basis sets
svn-origin-rev: 14604
This commit is contained in:
Joost VandeVondele
parent
e497f2b46e
commit
cc1659fa0a
4 changed files with 6 additions and 3149 deletions
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# =================================================================================================================================================================
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#
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# This is a library of molecularly optimised basis functions as described in the paper:
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#
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# Gaussian basis sets for accurate calculations on molecular systems
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# in gas and condensed phases
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#
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# Joost VandeVondele and Juerg Hutter
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# J. Chem. Phys. 127, 114105 (2007)
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#
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# URL: http://link.aip.org/link/?JCP/127/114105
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# DOI: 10.1063/1.2770708
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#
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# In this work, we have shown that accurate basis sets (e.g. small BSSE, close to the basis set limit)
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# but well conditioned (and thus suitable for a wide variety of chemical environments, i.e. gas and condensed phases)
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# can be derived by optimising highly contracted family basis sets, including diffuse exponents, on molecular systems.
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# Typically, these basis sets outperform split valence basis sets of similar size. For small gas-phase systems (including QMMM)
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# or large systems (thousands of atoms) their cost is moderate, whereas the diffuse nature of the basis set increases the computational
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# for medium size condensed phase systems.
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#
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# This file contains the molecularly optimised basis sets for the elements H , C , N , O , F , Si , P , S , Cl
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# as discussed in the paper (SZV-MOLOPT-GTH, DZVP-MOLOPT-GTH, TZVP-MOLOPT-GTH, TZV2P-MOLOPT-GTH, TZV2PX-MOLOPT-GTH).
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#
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# Usage hint : 'NGRIDS 5' (section &MGRID) will deal more efficiently (2x speedup) with the diffuse nature of the basis.
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#
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# In addition to the basis sets discussed in the paper above, we have generated with the same procedure
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# variants of these basis sets using two less and thus less diffuse primitives.
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# These are the SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) basis sets for H , C , N , O , F , Si , P , S , Cl.
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# These basis sets reduce the cost for medium size condensed phase systems, while most properties are only slighly affected.
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# Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH),
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# while for a box with 64 molecules timings are 25 and 111 s respectively.
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#
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#
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# The 'FULL-MOLOPT-GTH' basis sets are only suitable and meaningful for reference calculations.
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#
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# =================================================================================================================================================================
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#
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# Basis set format:
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#
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# Element symbol Name of the basis set Alias names
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# nset (repeat the following block of lines nset times)
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# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
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# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax
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# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax
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# . . . . .
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# . . . . .
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# . . . . .
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# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
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# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax
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#
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#
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# nset : Number of exponent sets
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# n : Principle quantum number (only for orbital label printing)
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# lmax : Maximum angular momentum quantum number l
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# lmin : Minimum angular momentum quantum number l
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# nshell(l): Number of shells for angular momentum quantum number l
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# a : Exponent
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# c : Contraction coefficient
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#
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H SZV-MOLOPT-GTH
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1
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2 0 0 7 1
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11.478000339908 0.024916243200
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3.700758562763 0.079825490000
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1.446884268432 0.128862675300
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0.716814589696 0.379448894600
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0.247918564176 0.324552432600
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0.066918004004 0.037148121400
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0.021708243634 -0.001125195500
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H DZVP-MOLOPT-GTH
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1
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2 0 1 7 2 1
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11.478000339908 0.024916243200 -0.012512421400 0.024510918200
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3.700758562763 0.079825490000 -0.056449071100 0.058140794100
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1.446884268432 0.128862675300 0.011242684700 0.444709498500
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0.716814589696 0.379448894600 -0.418587548300 0.646207973100
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0.247918564176 0.324552432600 0.590363216700 0.803385018200
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0.066918004004 0.037148121400 0.438703133000 0.892971208700
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0.021708243634 -0.001125195500 -0.059693171300 0.120101316500
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H TZVP-MOLOPT-GTH
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1
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2 0 1 7 3 1
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11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200
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3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100
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1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500
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0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100
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0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200
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0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700
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0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500
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H TZV2P-MOLOPT-GTH
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1
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2 0 1 7 3 2
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11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600
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3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100
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1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700
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0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400
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0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200
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0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600
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0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600
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H TZV2PX-MOLOPT-GTH
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1
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2 0 2 7 3 2 1
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11.478000339908 0.024916243200 -0.012512421400 -0.013929731000 0.024510918200 -0.016497254600 0.013783151600
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3.700758562763 0.079825490000 -0.056449071100 0.003035027400 0.058140794100 -0.023524900100 0.095244888900
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1.446884268432 0.128862675300 0.011242684700 -0.295875900100 0.444709498500 -0.484890807700 1.000410191300
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0.716814589696 0.379448894600 -0.418587548300 0.688608603400 0.646207973100 0.581651597400 0.169848598800
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0.247918564176 0.324552432600 0.590363216700 -0.228296404800 0.803385018200 -0.302708265200 0.073559299500
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0.066918004004 0.037148121400 0.438703133000 -0.099863944100 0.892971208700 0.037586403600 0.782848013900
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0.021708243634 -0.001125195500 -0.059693171300 0.035435150600 0.120101316500 0.177876988600 -0.348307160100
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H FULL-MOLOPT-GTH
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7
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1 0 2 1 1 1 1
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11.478000339908 1.000000000000 1.000000000000 1.000000000000
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1 0 2 1 1 1 1
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3.700758562763 1.000000000000 1.000000000000 1.000000000000
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1 0 2 1 1 1 1
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1.446884268432 1.000000000000 1.000000000000 1.000000000000
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1 0 2 1 1 1 1
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0.716814589696 1.000000000000 1.000000000000 1.000000000000
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1 0 2 1 1 1 1
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0.247918564176 1.000000000000 1.000000000000 1.000000000000
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1 0 2 1 1 1 1
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0.066918004004 1.000000000000 1.000000000000 1.000000000000
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1 0 2 1 1 1 1
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0.021708243634 1.000000000000 1.000000000000 1.000000000000
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C SZV-MOLOPT-GTH
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1
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2 0 1 7 1 1
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6.132624767898 -0.105576563700 0.035098108400
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2.625196064782 -0.174866621100 0.114197930900
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1.045456957247 0.064464981400 0.215908137300
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0.478316330874 0.830447035300 0.355929151000
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0.178617414302 0.371911373800 0.271541842000
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0.075144725465 0.006174464000 0.056256557700
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0.030286753006 0.008966477300 0.004998059700
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C DZVP-MOLOPT-GTH
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1
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2 0 2 7 2 2 1
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6.132624767898 -0.105576563700 0.024850587600 0.035098108400 -0.056712999000 0.037469425800
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2.625196064782 -0.174866621100 0.147440856000 0.114197930900 -0.076743951500 0.071047574800
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1.045456957247 0.064464981400 -0.421418379200 0.215908137300 -0.528056757000 0.619330561200
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0.478316330874 0.830447035300 0.823051336800 0.355929151000 0.394594045700 0.710730857000
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0.178617414302 0.371911373800 0.184880712100 0.271541842000 0.721247475800 0.389148235000
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0.075144725465 0.006174464000 -0.742086051600 0.056256557700 0.733902531700 0.346374124100
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0.030286753006 0.008966477300 0.083382192000 0.004998059700 0.248172175500 -0.005142430900
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C TZVP-MOLOPT-GTH
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1
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2 0 2 7 3 3 1
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6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800
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2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800
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1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200
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0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000
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0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000
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0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100
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0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900
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C TZV2P-MOLOPT-GTH
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1
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2 0 2 7 3 3 2
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6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100
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2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200
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1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100
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0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300
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0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300
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0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600
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0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900
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C TZV2PX-MOLOPT-GTH
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1
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2 0 3 7 3 3 2 1
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6.132624767898 -0.105576563700 0.024850587600 -0.047388414100 0.035098108400 -0.056712999000 -0.006742034000 0.037469425800 0.029169209100 0.022304679500
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2.625196064782 -0.174866621100 0.147440856000 -0.054003851700 0.114197930900 -0.076743951500 -0.031163909400 0.071047574800 0.026982879200 0.026025873000
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1.045456957247 0.064464981400 -0.421418379200 -0.056737220700 0.215908137300 -0.528056757000 -0.126324702500 0.619330561200 0.547209491100 0.716854675300
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0.478316330874 0.830447035300 0.823051336800 0.450960854100 0.355929151000 0.394594045700 0.629779932600 0.710730857000 -0.776406436300 -0.024992326800
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0.178617414302 0.371911373800 0.184880712100 -0.611198185900 0.271541842000 0.721247475800 -0.487599713200 0.389148235000 0.657213953300 0.633014106300
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0.075144725465 0.006174464000 -0.742086051600 0.365424292900 0.056256557700 0.733902531700 0.218697596000 0.346374124100 -0.480025949600 -0.092802773900
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0.030286753006 0.008966477300 0.083382192000 -0.079339373900 0.004998059700 0.248172175500 -0.137064380000 -0.005142430900 0.036022564900 -0.094955683900
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C FULL-MOLOPT-GTH
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7
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2 0 3 1 1 1 1 1
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6.132624767898 1.000000000000 1.000000000000 1.000000000000 1.000000000000
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2 0 3 1 1 1 1 1
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2.625196064782 1.000000000000 1.000000000000 1.000000000000 1.000000000000
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2 0 3 1 1 1 1 1
|
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1.045456957247 1.000000000000 1.000000000000 1.000000000000 1.000000000000
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2 0 3 1 1 1 1 1
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0.478316330874 1.000000000000 1.000000000000 1.000000000000 1.000000000000
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2 0 3 1 1 1 1 1
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0.178617414302 1.000000000000 1.000000000000 1.000000000000 1.000000000000
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2 0 3 1 1 1 1 1
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0.075144725465 1.000000000000 1.000000000000 1.000000000000 1.000000000000
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2 0 3 1 1 1 1 1
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0.030286753006 1.000000000000 1.000000000000 1.000000000000 1.000000000000
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N SZV-MOLOPT-GTH
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1
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2 0 1 7 1 1
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9.042730397298 -0.057711157700 0.031469526900
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3.882224940673 -0.121876730300 0.109126355100
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1.512880320070 0.094844857800 0.238123330300
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0.586630738140 0.558583487700 0.376105481500
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0.222851091943 0.346456981000 0.249727365300
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0.084582888713 0.031196738600 0.054673928900
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0.039193834928 0.010393976200 -0.000181794900
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N DZVP-MOLOPT-GTH
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1
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2 0 2 7 2 2 1
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9.042730397298 -0.057711157700 0.055618665600 0.031469526900 -0.012643172000 0.017852718900
|
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3.882224940673 -0.121876730300 0.101741751800 0.109126355100 -0.031177059000 0.037932409700
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1.512880320070 0.094844857800 -0.036013432800 0.238123330300 -0.094228032000 0.324051472500
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||||
0.586630738140 0.558583487700 -0.547764884700 0.376105481500 -0.192405367500 0.888374055100
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||||
0.222851091943 0.346456981000 0.606791574500 0.249727365300 0.701455729100 0.188935754200
|
||||
0.084582888713 0.031196738600 0.493556790200 0.054673928900 0.593951368600 -0.049452863800
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0.039193834928 0.010393976200 0.053452379800 -0.000181794900 0.039720774300 -0.019150455700
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N TZVP-MOLOPT-GTH
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1
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2 0 2 7 3 3 1
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9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900
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||||
3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700
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1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500
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0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100
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0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200
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0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800
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0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700
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N TZV2P-MOLOPT-GTH
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1
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2 0 2 7 3 3 2
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||||
9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 -0.026814870200
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3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 0.018900829300
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||||
1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 -0.406110228200
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||||
0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 0.202616067000
|
||||
0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 0.641914827500
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||||
0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 -0.754236178400
|
||||
0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 0.192322748800
|
||||
N TZV2PX-MOLOPT-GTH
|
||||
1
|
||||
2 0 3 7 3 3 2 1
|
||||
9.042730397298 -0.057711157700 0.055618665600 0.032762883500 0.031469526900 -0.012643172000 -0.028389787500 0.017852718900 -0.026814870200 0.020975689500
|
||||
3.882224940673 -0.121876730300 0.101741751800 0.137929475200 0.109126355100 -0.031177059000 0.039238304500 0.037932409700 0.018900829300 -0.027501696100
|
||||
1.512880320070 0.094844857800 -0.036013432800 -0.215975165900 0.238123330300 -0.094228032000 -0.305920303000 0.324051472500 -0.406110228200 0.569952079600
|
||||
0.586630738140 0.558583487700 -0.547764884700 0.366111863100 0.376105481500 -0.192405367500 0.543553700700 0.888374055100 0.202616067000 0.862205093600
|
||||
0.222851091943 0.346456981000 0.606791574500 0.307294682700 0.249727365300 0.701455729100 0.145372660300 0.188935754200 0.641914827500 -0.067750230800
|
||||
0.084582888713 0.031196738600 0.493556790200 -0.707766106200 0.054673928900 0.593951368600 -0.742817489000 -0.049452863800 -0.754236178400 -0.185330469600
|
||||
0.039193834928 0.010393976200 0.053452379800 0.185238519800 -0.000181794900 0.039720774300 0.455455763000 -0.019150455700 0.192322748800 0.013120721900
|
||||
N FULL-MOLOPT-GTH
|
||||
7
|
||||
2 0 3 1 1 1 1 1
|
||||
9.042730397298 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
3.882224940673 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
1.512880320070 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.586630738140 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.222851091943 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.084582888713 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.039193834928 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
O SZV-MOLOPT-GTH
|
||||
1
|
||||
2 0 1 7 1 1
|
||||
12.015954705512 -0.060190841200 0.036543638800
|
||||
5.108150287385 -0.129597923300 0.120927648700
|
||||
2.048398039874 0.118175889400 0.251093670300
|
||||
0.832381575582 0.462964485000 0.352639910300
|
||||
0.352316246455 0.450353782600 0.294708645200
|
||||
0.142977330880 0.092715833600 0.173039869300
|
||||
0.046760918300 -0.000255945800 0.009726110600
|
||||
O DZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 7 2 2 1
|
||||
12.015954705512 -0.060190841200 0.065738617900 0.036543638800 -0.034210557400 0.014807054400
|
||||
5.108150287385 -0.129597923300 0.110885902200 0.120927648700 -0.120619770900 0.068186159300
|
||||
2.048398039874 0.118175889400 -0.053732406400 0.251093670300 -0.213719464600 0.290576499200
|
||||
0.832381575582 0.462964485000 -0.572670666200 0.352639910300 -0.473674858400 1.063344189500
|
||||
0.352316246455 0.450353782600 0.186760006700 0.294708645200 0.484848376400 0.307656114200
|
||||
0.142977330880 0.092715833600 0.387201458600 0.173039869300 0.717465919700 0.318346834400
|
||||
0.046760918300 -0.000255945800 0.003825849600 0.009726110600 0.032498979400 -0.005771736600
|
||||
O TZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 7 3 3 1
|
||||
12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400
|
||||
5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300
|
||||
2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200
|
||||
0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500
|
||||
0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200
|
||||
0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400
|
||||
0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600
|
||||
O TZV2P-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 7 3 3 2
|
||||
12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400 -0.013843410500
|
||||
5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300 0.016850210400
|
||||
2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200 -0.186696332600
|
||||
0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500 0.068001578700
|
||||
0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200 0.911407510000
|
||||
0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400 -0.333128530600
|
||||
0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600 -0.405788515900
|
||||
O TZV2PX-MOLOPT-GTH
|
||||
1
|
||||
2 0 3 7 3 3 2 1
|
||||
12.015954705512 -0.060190841200 0.065738617900 0.041006765400 0.036543638800 -0.034210557400 -0.000592640200 0.014807054400 -0.013843410500 0.002657486200
|
||||
5.108150287385 -0.129597923300 0.110885902200 0.080644802300 0.120927648700 -0.120619770900 0.009852349400 0.068186159300 0.016850210400 -0.007708463700
|
||||
2.048398039874 0.118175889400 -0.053732406400 -0.067639801700 0.251093670300 -0.213719464600 0.001286509800 0.290576499200 -0.186696332600 0.378459897700
|
||||
0.832381575582 0.462964485000 -0.572670666200 -0.435078312800 0.352639910300 -0.473674858400 -0.021872639500 1.063344189500 0.068001578700 0.819571172100
|
||||
0.352316246455 0.450353782600 0.186760006700 0.722792798300 0.294708645200 0.484848376400 0.530504764700 0.307656114200 0.911407510000 -0.075845376400
|
||||
0.142977330880 0.092715833600 0.387201458600 -0.521378340700 0.173039869300 0.717465919700 -0.436184043700 0.318346834400 -0.333128530600 0.386329438600
|
||||
0.046760918300 -0.000255945800 0.003825849600 0.175643142900 0.009726110600 0.032498979400 0.073329259500 -0.005771736600 -0.405788515900 0.035062554400
|
||||
O FULL-MOLOPT-GTH
|
||||
7
|
||||
2 0 3 1 1 1 1 1
|
||||
12.015954705512 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
5.108150287385 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
2.048398039874 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.832381575582 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.352316246455 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.142977330880 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.046760918300 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
F SZV-MOLOPT-GTH
|
||||
1
|
||||
2 0 1 7 1 1
|
||||
15.025672765127 -0.076135699000 0.043030876500
|
||||
6.156800581515 -0.145492650600 0.138591822100
|
||||
2.411456205564 0.195144281500 0.283251574300
|
||||
0.963986369687 0.553654166300 0.357678749700
|
||||
0.396229721431 0.454888028100 0.300622862100
|
||||
0.157658905678 0.078338198300 0.138839114100
|
||||
0.048130255107 0.002175323600 0.008740274300
|
||||
F DZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 7 2 2 1
|
||||
15.025672765127 -0.076135699000 0.060516471000 0.043030876500 -0.027382614400 0.006095862800
|
||||
6.156800581515 -0.145492650600 0.078091919900 0.138591822100 -0.119463647500 0.057880784500
|
||||
2.411456205564 0.195144281500 -0.051537351700 0.283251574300 -0.152089668600 0.143657436500
|
||||
0.963986369687 0.553654166300 -0.448874166200 0.357678749700 -0.460859710900 0.782158193600
|
||||
0.396229721431 0.454888028100 0.143111336600 0.300622862100 0.260540362300 0.349204565600
|
||||
0.157658905678 0.078338198300 0.433345205900 0.138839114100 0.410677921300 0.106634189000
|
||||
0.048130255107 0.002175323600 -0.111759214900 0.008740274300 0.051656760200 -0.008599668300
|
||||
F TZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 7 3 3 1
|
||||
15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800
|
||||
6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500
|
||||
2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500
|
||||
0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600
|
||||
0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600
|
||||
0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000
|
||||
0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300
|
||||
F TZV2P-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 7 3 3 2
|
||||
15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 -0.001964191900
|
||||
6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 -0.017608747700
|
||||
2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 -0.092704702300
|
||||
0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 -0.415809616200
|
||||
0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 0.628910907400
|
||||
0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 -0.412356840700
|
||||
0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 0.389252314700
|
||||
F TZV2PX-MOLOPT-GTH
|
||||
1
|
||||
2 0 3 7 3 3 2 1
|
||||
15.025672765127 -0.076135699000 0.060516471000 0.236249589200 0.043030876500 -0.027382614400 -0.013131365300 0.006095862800 -0.001964191900 -0.008318565400
|
||||
6.156800581515 -0.145492650600 0.078091919900 0.256975207700 0.138591822100 -0.119463647500 -0.061020955700 0.057880784500 -0.017608747700 0.039096268100
|
||||
2.411456205564 0.195144281500 -0.051537351700 -0.299606314200 0.283251574300 -0.152089668600 -0.074530076600 0.143657436500 -0.092704702300 0.354742552600
|
||||
0.963986369687 0.553654166300 -0.448874166200 0.244175306400 0.357678749700 -0.460859710900 -0.333331696200 0.782158193600 -0.415809616200 1.307321527200
|
||||
0.396229721431 0.454888028100 0.143111336600 0.070307660500 0.300622862100 0.260540362300 0.815277681200 0.349204565600 0.628910907400 -0.018428865800
|
||||
0.157658905678 0.078338198300 0.433345205900 -0.391141875700 0.138839114100 0.410677921300 -0.637458747900 0.106634189000 -0.412356840700 0.046645417600
|
||||
0.048130255107 0.002175323600 -0.111759214900 0.275973644000 0.008740274300 0.051656760200 0.225784972300 -0.008599668300 0.389252314700 0.001877717700
|
||||
F FULL-MOLOPT-GTH
|
||||
7
|
||||
2 0 3 1 1 1 1 1
|
||||
15.025672765127 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
6.156800581515 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
2.411456205564 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.963986369687 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.396229721431 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.157658905678 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.048130255107 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
Si SZV-MOLOPT-GTH
|
||||
1
|
||||
2 0 1 6 1 1
|
||||
2.693604434572 0.015333179500 -0.005800105400
|
||||
1.359613855428 -0.283798205000 -0.059172026000
|
||||
0.513245176029 -0.228939692700 0.121487149900
|
||||
0.326563011394 0.728834000900 0.423382421100
|
||||
0.139986977410 0.446205299300 0.474592116300
|
||||
0.068212286977 0.122025292800 0.250129397700
|
||||
Si DZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 2 2 1
|
||||
2.693604434572 0.015333179500 -0.073325401200 -0.005800105400 0.023996406700 0.043919650100
|
||||
1.359613855428 -0.283798205000 0.484815594600 -0.059172026000 0.055459199900 0.134639409600
|
||||
0.513245176029 -0.228939692700 -0.276015880000 0.121487149900 -0.269559268100 0.517732111300
|
||||
0.326563011394 0.728834000900 -0.228394679700 0.423382421100 -0.259506329000 0.282311245100
|
||||
0.139986977410 0.446205299300 -0.018311553000 0.474592116300 0.310318217600 0.281350794600
|
||||
0.068212286977 0.122025292800 0.365245476200 0.250129397700 0.647414251100 0.139066843800
|
||||
Si TZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 1
|
||||
2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100
|
||||
1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600
|
||||
0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300
|
||||
0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100
|
||||
0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600
|
||||
0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800
|
||||
Si TZV2P-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 2
|
||||
2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700
|
||||
1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500
|
||||
0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600
|
||||
0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300
|
||||
0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200
|
||||
0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300
|
||||
Si TZV2PX-MOLOPT-GTH
|
||||
1
|
||||
2 0 3 6 3 3 2 1
|
||||
2.693604434572 0.015333179500 -0.073325401200 -0.010190491000 -0.005800105400 0.023996406700 0.014220556800 0.043919650100 -0.021796206700 -0.021648469800
|
||||
1.359613855428 -0.283798205000 0.484815594600 0.009707564700 -0.059172026000 0.055459199900 -0.158407152000 0.134639409600 -0.065666574500 0.421421477600
|
||||
0.513245176029 -0.228939692700 -0.276015880000 -0.707360006800 0.121487149900 -0.269559268100 0.854126223400 0.517732111300 -0.587881439600 0.744190736800
|
||||
0.326563011394 0.728834000900 -0.228394679700 0.968240963100 0.423382421100 -0.259506329000 -0.964190479700 0.282311245100 0.799278215300 0.434937300000
|
||||
0.139986977410 0.446205299300 -0.018311553000 -0.449692717700 0.474592116300 0.310318217600 0.336885865500 0.281350794600 -0.377563218200 -0.722129731000
|
||||
0.068212286977 0.122025292800 0.365245476200 0.147937633300 0.250129397700 0.647414251100 -0.063010752700 0.139066843800 0.406207118300 0.655673293700
|
||||
Si FULL-MOLOPT-GTH
|
||||
6
|
||||
2 0 3 1 1 1 1 1
|
||||
2.693604434572 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
1.359613855428 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.513245176029 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.326563011394 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.139986977410 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.068212286977 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
P SZV-MOLOPT-GTH
|
||||
1
|
||||
2 0 1 6 1 1
|
||||
3.338153406523 0.039454247900 -0.012783546700
|
||||
1.833919672496 -0.306814659300 -0.038865450000
|
||||
0.688531765653 -0.113978610700 0.127534067400
|
||||
0.372376701254 0.668025394000 0.401195491100
|
||||
0.166131443191 0.491467475700 0.369849381300
|
||||
0.075778343330 0.087478573600 0.184268604800
|
||||
P DZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 2 2 1
|
||||
3.338153406523 0.039454247900 -0.055902122900 -0.012783546700 0.005165760600 0.023530272900
|
||||
1.833919672496 -0.306814659300 0.305933443100 -0.038865450000 0.103133751300 0.140233454000
|
||||
0.688531765653 -0.113978610700 0.118785269000 0.127534067400 -0.305520428500 0.507069588900
|
||||
0.372376701254 0.668025394000 -0.716389791200 0.401195491100 -0.245673644600 0.492728339400
|
||||
0.166131443191 0.491467475700 0.271518859600 0.369849381300 0.153640758600 0.310650223400
|
||||
0.075778343330 0.087478573600 0.523136739400 0.184268604800 0.721924297300 0.030421200100
|
||||
P TZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 1
|
||||
3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900
|
||||
1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000
|
||||
0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900
|
||||
0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400
|
||||
0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400
|
||||
0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100
|
||||
P TZV2P-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 2
|
||||
3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200
|
||||
1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900
|
||||
0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200
|
||||
0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700
|
||||
0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600
|
||||
0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800
|
||||
P TZV2PX-MOLOPT-GTH
|
||||
1
|
||||
2 0 3 6 3 3 2 1
|
||||
3.338153406523 0.039454247900 -0.055902122900 -0.036333320500 -0.012783546700 0.005165760600 -0.021032703500 0.023530272900 -0.026902801200 0.005311181800
|
||||
1.833919672496 -0.306814659300 0.305933443100 0.126954601200 -0.038865450000 0.103133751300 0.038242927200 0.140233454000 -0.024419850900 0.138144780500
|
||||
0.688531765653 -0.113978610700 0.118785269000 0.100890359400 0.127534067400 -0.305520428500 -0.256363421800 0.507069588900 -0.592608257200 0.874057452500
|
||||
0.372376701254 0.668025394000 -0.716389791200 0.407065582600 0.401195491100 -0.245673644600 0.548550924800 0.492728339400 0.982063898700 0.436475627300
|
||||
0.166131443191 0.491467475700 0.271518859600 -0.989778437000 0.369849381300 0.153640758600 0.178359136800 0.310650223400 0.131647772600 -0.092923616900
|
||||
0.075778343330 0.087478573600 0.523136739400 0.538151443400 0.184268604800 0.721924297300 -0.226343952000 0.030421200100 0.264354685800 0.017694303700
|
||||
P FULL-MOLOPT-GTH
|
||||
6
|
||||
2 0 3 1 1 1 1 1
|
||||
3.338153406523 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
1.833919672496 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.688531765653 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.372376701254 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.166131443191 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.075778343330 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
S SZV-MOLOPT-GTH
|
||||
1
|
||||
2 0 1 6 1 1
|
||||
3.817590656735 0.075558928000 -0.019219238100
|
||||
2.362751931093 -0.351216488200 -0.035664835200
|
||||
0.861004180298 -0.099160602500 0.160834397000
|
||||
0.417524512433 0.862753116400 0.507608206800
|
||||
0.181513540673 0.307053614900 0.249563613200
|
||||
0.070570776865 0.001592872500 0.025974500500
|
||||
S DZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 2 2 1
|
||||
3.817590656735 0.075558928000 -0.045713227100 -0.019219238100 0.001714015800 0.007498037400
|
||||
2.362751931093 -0.351216488200 0.179094296600 -0.035664835200 0.064608303200 0.104757185100
|
||||
0.861004180298 -0.099160602500 0.206133423700 0.160834397000 -0.170453754100 0.344818199900
|
||||
0.417524512433 0.862753116400 -0.737640763800 0.507608206800 -0.536548069500 0.472319101700
|
||||
0.181513540673 0.307053614900 0.419230078700 0.249563613200 0.786543640200 0.204745694800
|
||||
0.070570776865 0.001592872500 0.359607313200 0.025974500500 0.740434318200 -0.019952573900
|
||||
S TZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 1
|
||||
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400
|
||||
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100
|
||||
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900
|
||||
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700
|
||||
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800
|
||||
0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900
|
||||
S TZV2P-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 2
|
||||
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800
|
||||
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500
|
||||
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500
|
||||
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400
|
||||
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400
|
||||
0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000
|
||||
S TZV2PX-MOLOPT-GTH
|
||||
1
|
||||
2 0 3 6 3 3 2 1
|
||||
3.817590656735 0.075558928000 -0.045713227100 -0.334102726000 -0.019219238100 0.001714015800 -0.065081716400 0.007498037400 -0.024661974800 0.013118322300
|
||||
2.362751931093 -0.351216488200 0.179094296600 0.901078536300 -0.035664835200 0.064608303200 0.216735258500 0.104757185100 0.042689758500 0.057787584100
|
||||
0.861004180298 -0.099160602500 0.206133423700 0.139445328400 0.160834397000 -0.170453754100 -0.656181270900 0.344818199900 -0.325440208500 0.679953632100
|
||||
0.417524512433 0.862753116400 -0.737640763800 -0.236533973000 0.507608206800 -0.536548069500 0.847619826200 0.472319101700 0.746641212400 0.768725285200
|
||||
0.181513540673 0.307053614900 0.419230078700 0.259546805900 0.249563613200 0.786543640200 0.204233835000 0.204745694800 -0.120502819400 0.173138012700
|
||||
0.070570776865 0.001592872500 0.359607313200 -0.378802711500 0.025974500500 0.740434318200 -0.341040490700 -0.019952573900 -0.158216979000 0.060850854200
|
||||
S FULL-MOLOPT-GTH
|
||||
6
|
||||
2 0 3 1 1 1 1 1
|
||||
3.817590656735 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
2.362751931093 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.861004180298 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.417524512433 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.181513540673 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.070570776865 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
Cl SZV-MOLOPT-GTH
|
||||
1
|
||||
2 0 1 6 1 1
|
||||
4.577034194110 0.065051807700 -0.018555371400
|
||||
2.685006367322 -0.363216561500 -0.038757218600
|
||||
1.107869270111 -0.013978112200 0.165913669300
|
||||
0.515012065056 0.656897397000 0.409671142600
|
||||
0.225105420962 0.492961793600 0.367216031300
|
||||
0.089684813445 0.053468914400 0.129741292500
|
||||
Cl DZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 2 2 1
|
||||
4.577034194110 0.065051807700 -0.056917463100 -0.018555371400 0.004980719100 0.008255008600
|
||||
2.685006367322 -0.363216561500 0.289383593800 -0.038757218600 0.062414668400 0.112659622200
|
||||
1.107869270111 -0.013978112200 0.170470730200 0.165913669300 -0.069602677800 0.303640572700
|
||||
0.515012065056 0.656897397000 -0.631234162900 0.409671142600 -0.435899779400 0.542588312000
|
||||
0.225105420962 0.492961793600 0.132599834000 0.367216031300 0.798386816000 0.275653471800
|
||||
0.089684813445 0.053468914400 0.558743621800 0.129741292500 1.105427347200 -0.001399665300
|
||||
Cl TZVP-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 1
|
||||
4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600
|
||||
2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200
|
||||
1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700
|
||||
0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000
|
||||
0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800
|
||||
0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300
|
||||
Cl TZV2P-MOLOPT-GTH
|
||||
1
|
||||
2 0 2 6 3 3 2
|
||||
4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800
|
||||
2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200
|
||||
1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500
|
||||
0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500
|
||||
0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900
|
||||
0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700
|
||||
Cl TZV2PX-MOLOPT-GTH
|
||||
1
|
||||
2 0 3 6 3 3 2 1
|
||||
4.577034194110 0.065051807700 -0.056917463100 -0.222676105800 -0.018555371400 0.004980719100 0.014188226800 0.008255008600 -0.023981761800 0.012967367100
|
||||
2.685006367322 -0.363216561500 0.289383593800 0.906226330700 -0.038757218600 0.062414668400 0.099373116400 0.112659622200 0.022760737200 0.024412096700
|
||||
1.107869270111 -0.013978112200 0.170470730200 0.240057556900 0.165913669300 -0.069602677800 -0.139583547500 0.303640572700 -0.255872922500 0.393536985500
|
||||
0.515012065056 0.656897397000 -0.631234162900 -0.584789043400 0.409671142600 -0.435899779400 -0.452556047700 0.542588312000 0.152366447500 0.715552544800
|
||||
0.225105420962 0.492961793600 0.132599834000 0.113336595400 0.367216031300 0.798386816000 0.872967525000 0.275653471800 0.683411212900 0.342440527400
|
||||
0.089684813445 0.053468914400 0.558743621800 -0.074517779100 0.129741292500 1.105427347200 -0.464881530900 -0.001399665300 -0.558926647700 -0.147002819200
|
||||
Cl FULL-MOLOPT-GTH
|
||||
6
|
||||
2 0 3 1 1 1 1 1
|
||||
4.577034194110 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
2.685006367322 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
1.107869270111 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.515012065056 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.225105420962 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
2 0 3 1 1 1 1 1
|
||||
0.089684813445 1.000000000000 1.000000000000 1.000000000000 1.000000000000
|
||||
#
|
||||
#
|
||||
# Shorter Range molecularly optimized basis sets (See intro)
|
||||
#
|
||||
#
|
||||
H SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 0 5 1
|
||||
10.068468228533 -0.033917444900
|
||||
2.680222868089 -0.122202212100
|
||||
0.791501539122 -0.443818861200
|
||||
0.239116150487 -0.453182186600
|
||||
0.082193184441 -0.131612861500
|
||||
H DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 5 2 1
|
||||
10.068468228533 -0.033917444900 0.059193775500 0.009905134400
|
||||
2.680222868089 -0.122202212100 0.843318328900 0.122449566500
|
||||
0.791501539122 -0.443818861200 -1.155707115500 0.477183240900
|
||||
0.239116150487 -0.453182186600 0.049479621200 0.547919678200
|
||||
0.082193184441 -0.131612861500 0.522708738000 0.869031854000
|
||||
C SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 5 1 1
|
||||
5.605330751705 0.111532881900 -0.064868978500
|
||||
2.113016390533 0.153142194100 -0.200470255700
|
||||
0.769911454810 -0.321396879400 -0.413141730100
|
||||
0.348157086385 -0.610926421600 -0.415337139200
|
||||
0.128212254710 -0.133990862800 -0.288527673600
|
||||
C DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 5 2 2 1
|
||||
5.605330751705 0.111532881900 0.466507483200 -0.064868978500 -0.055475693400 0.029952774600
|
||||
2.113016390533 0.153142194100 0.144113212800 -0.200470255700 -0.216165175200 0.070784458800
|
||||
0.769911454810 -0.321396879400 0.029364880900 -0.413141730100 -0.436624272300 0.674601058600
|
||||
0.348157086385 -0.610926421600 0.929470388400 -0.415337139200 0.784000698400 0.173652061800
|
||||
0.128212254710 -0.133990862800 1.066914331200 -0.288527673600 0.987908135000 1.036317024700
|
||||
N SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 5 1 1
|
||||
7.341988051825 0.113789156500 -0.053744330400
|
||||
2.542637110957 0.097294516500 -0.165752516200
|
||||
0.888574967229 -0.445077422600 -0.317365165600
|
||||
0.333802200435 -0.584142233900 -0.312039675200
|
||||
0.112012109029 -0.139562383500 -0.117936008100
|
||||
N DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 5 2 2 1
|
||||
7.341988051825 0.113789156500 0.077765588400 -0.053744330400 -0.007627243700 0.033688455200
|
||||
2.542637110957 0.097294516500 0.108655219900 -0.165752516200 0.015163333100 0.109813343200
|
||||
0.888574967229 -0.445077422600 -0.374125427100 -0.317365165600 -0.129388247500 0.856542971300
|
||||
0.333802200435 -0.584142233900 0.024021712400 -0.312039675200 0.554905847400 0.509681657500
|
||||
0.112012109029 -0.139562383500 0.979415132500 -0.117936008100 1.001020469600 0.047030652200
|
||||
O SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 5 1 1
|
||||
10.389228018317 0.126240722900 -0.061302037200
|
||||
3.849621072005 0.139933704300 -0.190087511700
|
||||
1.388401188741 -0.434348231700 -0.377726982800
|
||||
0.496955043655 -0.852791790900 -0.454266086000
|
||||
0.162491615040 -0.242351537800 -0.257388983000
|
||||
O DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 5 2 2 1
|
||||
10.389228018317 0.126240722900 0.069215797900 -0.061302037200 -0.026862701100 0.029845227500
|
||||
3.849621072005 0.139933704300 0.115634538900 -0.190087511700 -0.006283021000 0.060939733900
|
||||
1.388401188741 -0.434348231700 -0.322839719400 -0.377726982800 -0.224839187800 0.732321580100
|
||||
0.496955043655 -0.852791790900 -0.095944016600 -0.454266086000 0.380324658600 0.893564918400
|
||||
0.162491615040 -0.242351537800 1.102830348700 -0.257388983000 1.054102919900 0.152954188700
|
||||
F SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 5 1 1
|
||||
13.701520668842 0.112227293400 -0.076186490700
|
||||
5.098268930397 0.138913509400 -0.239982004100
|
||||
1.837941323644 -0.418624975600 -0.481912435400
|
||||
0.631758758967 -0.781149500600 -0.576092640600
|
||||
0.202026732748 -0.233361053400 -0.325681090200
|
||||
F DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 5 2 2 1
|
||||
13.701520668842 0.112227293400 0.097208978300 -0.076186490700 -0.065073103800 0.014975910100
|
||||
5.098268930397 0.138913509400 0.102876192000 -0.239982004100 -0.178954386700 0.056540852300
|
||||
1.837941323644 -0.418624975600 -0.261194711300 -0.481912435400 -0.432978808900 0.421555957700
|
||||
0.631758758967 -0.781149500600 -0.613877500700 -0.576092640600 -0.420393726200 1.040368501100
|
||||
0.202026732748 -0.233361053400 0.913930794200 -0.325681090200 1.087532785600 -0.115372011600
|
||||
Si SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 4 1 1
|
||||
1.256767641387 0.227718466600 0.067776267500
|
||||
0.506394122478 -0.024323599300 -0.213716770200
|
||||
0.238883845662 -0.558639778900 -0.409893726600
|
||||
0.087336883836 -0.207272502200 -0.353922302700
|
||||
Si DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 4 2 2 1
|
||||
1.256767641387 0.227718466600 -1.025748084300 0.067776267500 0.099785628800 0.159026680300
|
||||
0.506394122478 -0.024323599300 0.694283033300 -0.213716770200 -0.411985229800 0.392330436800
|
||||
0.238883845662 -0.558639778900 0.058162561600 -0.409893726600 -0.057183126300 0.393085151800
|
||||
0.087336883836 -0.207272502200 -0.258181009000 -0.353922302700 0.700307869400 0.550337119000
|
||||
P SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 4 1 1
|
||||
1.631862170786 0.335074115300 0.123299547600
|
||||
0.708432685319 -0.023088252600 -0.351511376700
|
||||
0.284968483654 -0.973819129700 -0.806870557100
|
||||
0.098011823689 -0.292906884000 -0.517933891800
|
||||
P DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 4 2 2 1
|
||||
1.631862170786 0.335074115300 0.341512748800 0.123299547600 0.134459618400 0.174671506000
|
||||
0.708432685319 -0.023088252600 0.008045537600 -0.351511376700 -0.389557392400 0.503029215100
|
||||
0.284968483654 -0.973819129700 -0.851246931200 -0.806870557100 -0.138884374300 0.699184423900
|
||||
0.098011823689 -0.292906884000 1.328906840600 -0.517933891800 1.062071606300 0.407460906200
|
||||
S SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 4 1 1
|
||||
2.215854692813 0.170962878400 0.092191824200
|
||||
1.131470525271 0.127069405600 -0.162197093800
|
||||
0.410168143974 -0.733925381700 -0.605594737600
|
||||
0.140587330023 -0.176971633900 -0.213309789800
|
||||
S DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 4 2 2 1
|
||||
2.215854692813 0.170962878400 -0.080726543800 0.092191824200 0.057845138800 0.113762894700
|
||||
1.131470525271 0.127069405600 -0.209877313900 -0.162197093800 -0.094737441500 0.350414093700
|
||||
0.410168143974 -0.733925381700 0.683497090800 -0.605594737600 -0.369172638100 0.866785684700
|
||||
0.140587330023 -0.176971633900 -0.625512739500 -0.213309789800 1.155699504700 0.217880463100
|
||||
Cl SZV-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 1 4 1 1
|
||||
2.379078117601 0.349064979100 0.116462270400
|
||||
1.470718465013 0.023265903500 -0.193945393700
|
||||
0.461213474057 -1.015492630400 -0.463529682400
|
||||
0.150014717415 -0.402599991500 -0.299834714700
|
||||
Cl DZVP-MOLOPT-SR-GTH
|
||||
1
|
||||
2 0 2 4 2 2 1
|
||||
2.379078117601 0.349064979100 0.153138206200 0.116462270400 0.160067891900 0.074898027900
|
||||
1.470718465013 0.023265903500 0.170051509900 -0.193945393700 -0.212781225800 0.303856570000
|
||||
0.461213474057 -1.015492630400 -0.702516267300 -0.463529682400 -0.439023237200 0.766878436800
|
||||
0.150014717415 -0.402599991500 0.681437336600 -0.299834714700 1.036634179400 0.154947398700
|
||||
File diff suppressed because it is too large
Load diff
|
|
@ -9,3 +9,5 @@ dimer.inp
|
|||
dimer.inp
|
||||
# MASS is now taken from psf file instead of periodic table
|
||||
dimer.inp
|
||||
# speedup, change basis
|
||||
dimer.inp
|
||||
|
|
|
|||
|
|
@ -41,8 +41,8 @@
|
|||
Stress_tensor analytical
|
||||
&DFT ! dft settings
|
||||
Charge 0
|
||||
BASIS_SET_FILE_NAME BASIS_SET
|
||||
POTENTIAL_FILE_NAME POTENTIAL
|
||||
BASIS_SET_FILE_NAME ../../../data/BASIS_SET
|
||||
POTENTIAL_FILE_NAME ../../../data/POTENTIAL
|
||||
&QS
|
||||
Eps_default 1.0e-12
|
||||
Extrapolation ASPC
|
||||
|
|
@ -212,11 +212,11 @@
|
|||
&end topology
|
||||
|
||||
&kind O
|
||||
Basis_set TZV2P-MOLOPT-GTH
|
||||
Basis_set DZVP-GTH-PADE
|
||||
Potential GTH-HCTH120-q6
|
||||
&end kind
|
||||
&kind H
|
||||
Basis_set TZV2P-MOLOPT-GTH
|
||||
Basis_set DZVP-GTH-PADE
|
||||
Potential GTH-HCTH120-q1
|
||||
&end kind
|
||||
&colvar
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue