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automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.
1161 lines
73 KiB
Text
1161 lines
73 KiB
Text
# $Id$
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basis "Ga_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Ga s
|
|
2.5339378E+06 2.27494264941E-04 -7.24347944377E-05 2.77404574706E-05 -6.53930970462E-06
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|
3.0189559E+05 8.97392237454E-04 -2.87605417662E-04 1.10275704948E-04 -2.57458382332E-05
|
|
5.8328565E+04 3.31369377347E-03 -1.04744901715E-03 4.02489898024E-04 -9.48339515696E-05
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|
1.4613208E+04 1.22278385085E-02 -3.95121536318E-03 1.51144359424E-03 -3.53494273454E-04
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|
4.3363195E+03 4.21052820494E-02 -1.36460351664E-02 5.27558641652E-03 -1.24249145059E-03
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|
1.4515728E+03 1.24315996098E-01 -4.33216916964E-02 1.66397766190E-02 -3.89443927313E-03
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|
5.3216174E+02 2.86505953567E-01 -1.09002893928E-01 4.32459171524E-02 -1.02239565100E-02
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2.0978123E+02 4.12470443998E-01 -2.17117106319E-01 8.71579487870E-02 -2.04944545756E-02
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|
8.6925370E+01 2.53950515561E-01 -1.54430752650E-01 7.07361682586E-02 -1.71949096464E-02
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|
2.7823619E+01 2.56767013179E-02 4.90562619304E-01 -3.01347285807E-01 7.60336984282E-02
|
|
1.1739618E+01 -5.21103110119E-03 6.23321339339E-01 -5.18365459618E-01 1.34114528718E-01
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|
3.3959518E+00 1.67963605820E-03 6.70534120578E-02 5.90508645639E-01 -1.89623169512E-01
|
|
1.3690033E+00 -7.58386191666E-04 -1.14505605033E-02 6.68945390930E-01 -3.56099241476E-01
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|
2.0161929E-01 1.84257710835E-04 2.58217310428E-03 2.75575903867E-02 6.26002167045E-01
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|
7.3544566E-02 -8.56920900572E-05 -1.17492529399E-03 -9.12465313099E-03 5.24264329217E-01
|
|
Ga s
|
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1.3690033E+00 1.00000000000E+00
|
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Ga s
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7.3544566E-02 1.00000000000E+00
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Ga s
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2.3477550E-02 1.00000000000E+00
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Ga p
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5.1226521E+03 1.18657092355E-03 -4.51599645246E-04 7.47458095248E-05
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1.0412557E+03 9.64049485772E-03 -3.70089980018E-03 6.04877254925E-04
|
|
3.1099341E+02 5.08162631321E-02 -1.98562092185E-02 3.29624947236E-03
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|
1.1152002E+02 1.79246079159E-01 -7.29374182437E-02 1.19683724998E-02
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|
4.4242428E+01 3.90752005854E-01 -1.69239037451E-01 2.85796000056E-02
|
|
1.8549857E+01 4.24065835810E-01 -1.83886336569E-01 2.94710764079E-02
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|
7.6945833E+00 1.33453465053E-01 1.76214051341E-01 -3.29480683634E-02
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3.1465846E+00 1.79576756380E-03 5.88718373771E-01 -1.25798764353E-01
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1.1994069E+00 2.11678457296E-03 3.80674218869E-01 -6.62038502897E-02
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2.3982093E-01 -3.18940614289E-04 2.22990020327E-02 4.25167919544E-01
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6.5156257E-02 1.15593600103E-04 -4.18821254420E-03 6.98336228191E-01
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Ga p
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1.1994069E+00 1.00000000000E+00
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Ga p
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6.5156257E-02 1.00000000000E+00
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Ga p
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1.4296794E-02 1.00000000000E+00
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Ga d
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1.0527765E+02 1.14587119628E-02
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3.0546613E+01 7.31433048691E-02
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1.0887423E+01 2.34528317682E-01
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4.1460714E+00 4.02196018656E-01
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|
1.5253821E+00 4.11725060171E-01
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|
5.0539708E-01 1.98366931852E-01
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|
1.9138954E-01 1.38580456877E-02
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Ga d
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1.5253821E+00 1.00000000000E+00
|
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Ga d
|
|
5.0539708E-01 1.00000000000E+00
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Ga d
|
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1.9138954E-01 1.00000000000E+00
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Ga d
|
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5.2395868E-02 1.00000000000E+00
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Ga f
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3.9374394E+00 1.00000000000E+00
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Ga f
|
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7.2939434E-01 1.00000000000E+00
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end
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basis "Ge_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
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Ge s
|
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2.8175173E+06 2.34447333015E-04 -7.50878477622E-05 2.90406641474E-05 -7.53908251435E-06
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3.3473037E+05 9.15262431847E-04 -2.94977565039E-04 1.14362068080E-04 -2.94104963818E-05
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|
6.4402606E+04 3.31956399368E-03 -1.05608026248E-03 4.09782946540E-04 -1.06327338500E-04
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|
1.6069168E+04 1.20767415272E-02 -3.92266566913E-03 1.51741249717E-03 -3.90941326750E-04
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|
4.7513554E+03 4.13518912682E-02 -1.34722484762E-02 5.25961239792E-03 -1.36391723527E-03
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|
1.5856341E+03 1.22178978502E-01 -4.27370422118E-02 1.65991951341E-02 -4.28106086986E-03
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|
5.7974908E+02 2.83137476204E-01 -1.07996463640E-01 4.32430993799E-02 -1.12510989605E-02
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|
2.2793794E+02 4.12759730729E-01 -2.16620516417E-01 8.79915842234E-02 -2.28271889344E-02
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|
9.4165431E+01 2.59457541613E-01 -1.59123920704E-01 7.31665906966E-02 -1.95172754063E-02
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3.0123898E+01 2.70364901543E-02 4.83619204958E-01 -2.99812084864E-01 8.32920875917E-02
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|
1.2748988E+01 -5.62822176644E-03 6.27885096091E-01 -5.29187356275E-01 1.52157665435E-01
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|
3.7562490E+00 1.88983255741E-03 7.09678118916E-02 5.67821718192E-01 -2.04362564923E-01
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|
1.5461753E+00 -8.76500270966E-04 -1.23498577442E-02 6.90814535451E-01 -4.05705628161E-01
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2.5478689E-01 2.25305473221E-04 2.88135851415E-03 3.14144849647E-02 6.51986811758E-01
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9.4605272E-02 -1.02172331741E-04 -1.28117756604E-03 -9.64542984464E-03 5.19646480685E-01
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Ge s
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1.5461753E+00 1.00000000000E+00
|
|
Ge s
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|
9.4605272E-02 1.00000000000E+00
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Ge s
|
|
3.2435410E-02 1.00000000000E+00
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Ge p
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5.8318413E+03 1.12212757441E-03 -4.33189068393E-04 8.55812631844E-05
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1.1709342E+03 9.06256154910E-03 -3.53402162002E-03 6.86969320272E-04
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|
3.4765990E+02 4.81364043628E-02 -1.90670006561E-02 3.77874455472E-03
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|
1.2427841E+02 1.72094217302E-01 -7.10759816798E-02 1.38705227237E-02
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|
4.9266501E+01 3.82986290263E-01 -1.67865369265E-01 3.39080535569E-02
|
|
2.0682780E+01 4.29275817145E-01 -1.91653408435E-01 3.64326118349E-02
|
|
8.6697716E+00 1.44508239192E-01 1.56907109381E-01 -3.46207782326E-02
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|
3.5576107E+00 3.49004739355E-03 5.87678017285E-01 -1.54149764533E-01
|
|
1.3783228E+00 2.02615936269E-03 3.93922797913E-01 -7.84586761535E-02
|
|
2.9396632E-01 -3.27627789036E-04 2.41819932857E-02 4.89176567412E-01
|
|
8.4171224E-02 1.17649211775E-04 -4.32562642323E-03 6.38460054709E-01
|
|
Ge p
|
|
1.3783228E+00 1.00000000000E+00
|
|
Ge p
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8.4171224E-02 1.00000000000E+00
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|
Ge p
|
|
2.1751938E-02 1.00000000000E+00
|
|
Ge d
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|
1.2138547E+02 1.05680495976E-02
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|
3.5349248E+01 6.90274735833E-02
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1.2678712E+01 2.27333669432E-01
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|
4.8868358E+00 4.01939503235E-01
|
|
1.8375790E+00 4.16609777369E-01
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|
6.3009513E-01 1.90982285736E-01
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|
2.4355143E-01 1.14797575420E-02
|
|
Ge d
|
|
1.8375790E+00 1.00000000000E+00
|
|
Ge d
|
|
6.3009513E-01 1.00000000000E+00
|
|
Ge d
|
|
2.4355143E-01 1.00000000000E+00
|
|
Ge d
|
|
7.4917623E-02 1.00000000000E+00
|
|
Ge f
|
|
4.6427129E+00 1.00000000000E+00
|
|
Ge f
|
|
9.6665626E-01 1.00000000000E+00
|
|
end
|
|
basis "As_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
As s
|
|
3.1243334E+06 2.41598831471E-04 -7.78139061344E-05 3.03974208266E-05 -8.47642626535E-06
|
|
3.7008937E+05 9.34276462281E-04 -3.02728519121E-04 1.18664679498E-04 -3.27898223289E-05
|
|
7.0907383E+04 3.33195443395E-03 -1.06668859968E-03 4.18020333053E-04 -1.16508420896E-04
|
|
1.7619521E+04 1.19518510676E-02 -3.90186481352E-03 1.52629835927E-03 -4.22518381184E-04
|
|
5.1909618E+03 4.06780342302E-02 -1.33211362938E-02 5.25254768111E-03 -1.46292258343E-03
|
|
1.7269528E+03 1.20228994082E-01 -4.22110411723E-02 1.65778681468E-02 -4.59542419785E-03
|
|
6.2969403E+02 2.80018788430E-01 -1.07086578411E-01 4.32854352605E-02 -1.20905337468E-02
|
|
2.4691683E+02 4.12952337985E-01 -2.16154793867E-01 8.88297692798E-02 -2.47951149234E-02
|
|
1.0170796E+02 2.64566862990E-01 -1.63414145903E-01 7.55213314787E-02 -2.15743917569E-02
|
|
3.2528466E+01 2.83611780099E-02 4.76885689151E-01 -2.98523916733E-01 8.90705296849E-02
|
|
1.3807231E+01 -6.03913707123E-03 6.32175904827E-01 -5.39802021972E-01 1.68152676922E-01
|
|
4.1370645E+00 2.10310152635E-03 7.47934197540E-02 5.47547741242E-01 -2.15460252735E-01
|
|
1.7359875E+00 -9.97833621322E-04 -1.32097892144E-02 7.10466117734E-01 -4.48294206300E-01
|
|
3.1149420E-01 2.65976915057E-04 3.12775537256E-03 3.50737562011E-02 6.68217246262E-01
|
|
1.1697081E-01 -1.17675325187E-04 -1.36126377237E-03 -1.00223383399E-02 5.22498258041E-01
|
|
As s
|
|
1.7359875E+00 1.00000000000E+00
|
|
As s
|
|
1.1697081E-01 1.00000000000E+00
|
|
As s
|
|
4.0876142E-02 1.00000000000E+00
|
|
As p
|
|
6.6086638E+03 1.06736497891E-03 -4.17918463401E-04 9.31206847628E-05
|
|
1.3107309E+03 8.55836582572E-03 -3.38917847671E-03 7.42367925176E-04
|
|
3.8681121E+02 4.57681809527E-02 -1.83777251274E-02 4.10822247972E-03
|
|
1.3781978E+02 1.65660931981E-01 -6.94260149045E-02 1.52711114018E-02
|
|
5.4579618E+01 3.75697539712E-01 -1.66694392657E-01 3.80075565151E-02
|
|
2.2935656E+01 4.33543617908E-01 -1.98587331167E-01 4.26568798123E-02
|
|
9.6959046E+00 1.54918240791E-01 1.40012997708E-01 -3.50680051466E-02
|
|
3.9922459E+00 5.20303482316E-03 5.86083103776E-01 -1.76434281453E-01
|
|
1.5721764E+00 1.93166838235E-03 4.04981112165E-01 -9.10564419572E-02
|
|
3.5909732E-01 -3.31449719578E-04 2.63094774554E-02 5.21463505680E-01
|
|
1.0528574E-01 1.14160280268E-04 -4.24094287114E-03 6.10536826671E-01
|
|
As p
|
|
1.5721764E+00 1.00000000000E+00
|
|
As p
|
|
1.0528574E-01 1.00000000000E+00
|
|
As p
|
|
2.8566617E-02 1.00000000000E+00
|
|
As d
|
|
1.3796566E+02 9.89905926232E-03
|
|
4.0280939E+01 6.59100269413E-02
|
|
1.4521035E+01 2.21818652019E-01
|
|
5.6501102E+00 4.01933206370E-01
|
|
2.1613585E+00 4.20401931636E-01
|
|
7.6004375E-01 1.84750115310E-01
|
|
3.0271319E-01 9.88988343872E-03
|
|
As d
|
|
2.1613585E+00 1.00000000000E+00
|
|
As d
|
|
7.6004375E-01 1.00000000000E+00
|
|
As d
|
|
3.0271319E-01 1.00000000000E+00
|
|
As d
|
|
1.0085234E-01 1.00000000000E+00
|
|
As f
|
|
5.3479865E+00 1.00000000000E+00
|
|
As f
|
|
1.2285248E+00 1.00000000000E+00
|
|
end
|
|
basis "Se_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Se s
|
|
3.4418289E+06 2.49386149628E-04 -8.07560699431E-05 3.18609964088E-05 -9.39657118491E-06
|
|
4.0706814E+05 9.55740196720E-04 -3.11293574782E-04 1.23333149648E-04 -3.60552401969E-05
|
|
7.7724485E+04 3.35457428897E-03 -1.08051014772E-03 4.27614124929E-04 -1.26055456918E-04
|
|
1.9242613E+04 1.18638378960E-02 -3.89257662546E-03 1.53932372139E-03 -4.50810268339E-04
|
|
5.6502473E+03 4.01108979155E-02 -1.32025913684E-02 5.25728631842E-03 -1.54855188991E-03
|
|
1.8742536E+03 1.18518236957E-01 -4.17658314145E-02 1.65815808912E-02 -4.86407206556E-03
|
|
6.8163116E+02 2.77208083670E-01 -1.06306186966E-01 4.33766723881E-02 -1.28085526508E-02
|
|
2.6660898E+02 4.13024597064E-01 -2.15741347098E-01 8.96645800110E-02 -2.65104697623E-02
|
|
1.0952284E+02 2.69168384414E-01 -1.67232166976E-01 7.77417234637E-02 -2.34310996616E-02
|
|
3.5034690E+01 2.96218613869E-02 4.70487967924E-01 -2.97480907654E-01 9.38690325788E-02
|
|
1.4913074E+01 -6.43284638262E-03 6.36125287803E-01 -5.50023572159E-01 1.82649549641E-01
|
|
4.5376170E+00 2.31384816967E-03 7.84818895542E-02 5.29517942419E-01 -2.24238333788E-01
|
|
1.9376206E+00 -1.11931109408E-03 -1.40236360074E-02 7.28042987734E-01 -4.85732512820E-01
|
|
3.7182040E-01 3.05733226005E-04 3.33322412015E-03 3.85460393256E-02 6.79828883661E-01
|
|
1.4072142E-01 -1.32165400243E-04 -1.42328137702E-03 -1.02950435830E-02 5.28017710450E-01
|
|
Se s
|
|
1.9376206E+00 1.00000000000E+00
|
|
Se s
|
|
1.4072142E-01 1.00000000000E+00
|
|
Se s
|
|
4.9278383E-02 1.00000000000E+00
|
|
Se p
|
|
7.4146984E+03 1.02845360640E-03 -4.08314069897E-04 9.94221205022E-05
|
|
1.4535510E+03 8.17989769246E-03 -3.28739992849E-03 7.86499634609E-04
|
|
4.2640806E+02 4.39796690163E-02 -1.79004282230E-02 4.37319153179E-03
|
|
1.5142274E+02 1.60808418336E-01 -6.83540964155E-02 1.64273965705E-02
|
|
5.9888667E+01 3.70190211442E-01 -1.66359576737E-01 4.14784527704E-02
|
|
2.5177368E+01 4.36607067694E-01 -2.04231902096E-01 4.80349862004E-02
|
|
1.0701263E+01 1.62844515691E-01 1.28624296165E-01 -3.55257236018E-02
|
|
4.4231956E+00 6.51649800369E-03 5.85324028165E-01 -1.95673470779E-01
|
|
1.7702028E+00 1.86848660876E-03 4.10974519011E-01 -1.00628903145E-01
|
|
4.2839630E-01 -3.40797649321E-04 2.79130733992E-02 5.43973199254E-01
|
|
1.2754023E-01 1.11126281222E-04 -4.00480501216E-03 5.92181866092E-01
|
|
Se p
|
|
1.7702028E+00 1.00000000000E+00
|
|
Se p
|
|
1.2754023E-01 1.00000000000E+00
|
|
Se p
|
|
3.5265773E-02 1.00000000000E+00
|
|
Se d
|
|
1.5513405E+02 9.37204222410E-03
|
|
4.5376266E+01 6.34312648529E-02
|
|
1.6426797E+01 2.17397932550E-01
|
|
6.4410698E+00 4.02055677884E-01
|
|
2.4987276E+00 4.23432494590E-01
|
|
8.9598920E-01 1.79516856703E-01
|
|
3.6572097E-01 8.76528518535E-03
|
|
Se d
|
|
2.4987276E+00 1.00000000000E+00
|
|
Se d
|
|
8.9598920E-01 1.00000000000E+00
|
|
Se d
|
|
3.6572097E-01 1.00000000000E+00
|
|
Se d
|
|
1.2830440E-01 1.00000000000E+00
|
|
Se f
|
|
6.0532600E+00 1.00000000000E+00
|
|
Se f
|
|
1.5075295E+00 1.00000000000E+00
|
|
end
|
|
basis "Br_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Br s
|
|
3.7895813E+06 2.57184147936E-04 -8.37156019308E-05 3.33491162413E-05 -1.02928496209E-05
|
|
4.4717799E+05 9.77550627951E-04 -3.19999163392E-04 1.28091612281E-04 -3.91997621589E-05
|
|
8.5061721E+04 3.38033735963E-03 -1.09531592992E-03 4.37637585412E-04 -1.35017555216E-04
|
|
2.0977397E+04 1.17900486935E-02 -3.88748894335E-03 1.55352319109E-03 -4.76246051788E-04
|
|
6.1380826E+03 3.95879673702E-02 -1.30961213462E-02 5.26509558579E-03 -1.62297263663E-03
|
|
2.0298456E+03 1.16913299185E-01 -4.13521238394E-02 1.65895098463E-02 -5.09523332029E-03
|
|
7.3621983E+02 2.74544698458E-01 -1.05575665422E-01 4.34768178896E-02 -1.34302552672E-02
|
|
2.8721282E+02 4.13046642211E-01 -2.15342919629E-01 9.04691828062E-02 -2.80297371499E-02
|
|
1.1766792E+02 2.73544633297E-01 -1.70794304540E-01 7.98920739351E-02 -2.51481785614E-02
|
|
3.7649015E+01 3.08667372677E-02 4.64286514173E-01 -2.96514230129E-01 9.79169160858E-02
|
|
1.6068678E+01 -6.82373949959E-03 6.39873755301E-01 -5.59875456311E-01 1.95983402434E-01
|
|
4.9578277E+00 2.52658475676E-03 8.20536978528E-02 5.13354127197E-01 -2.31379550827E-01
|
|
2.1507746E+00 -1.24272478627E-03 -1.48012574313E-02 7.43859321993E-01 -5.19118694344E-01
|
|
4.3577719E-01 3.45204753502E-04 3.50817086493E-03 4.18454907271E-02 6.88933445721E-01
|
|
1.6587169E-01 -1.46059704603E-04 -1.47317479640E-03 -1.04917426811E-02 5.34352983247E-01
|
|
Br s
|
|
2.1507746E+00 1.00000000000E+00
|
|
Br s
|
|
1.6587169E-01 1.00000000000E+00
|
|
Br s
|
|
5.7784523E-02 1.00000000000E+00
|
|
Br p
|
|
8.2263682E+03 1.00503463767E-03 -4.04434083519E-04 1.05494708235E-04
|
|
1.5952921E+03 7.92519842436E-03 -3.22977313937E-03 8.27534892252E-04
|
|
4.6530995E+02 4.27774917711E-02 -1.76447547449E-02 4.61831161390E-03
|
|
1.6469220E+02 1.57637069793E-01 -6.79264273582E-02 1.74883920935E-02
|
|
6.5035208E+01 3.66808780551E-01 -1.67028744931E-01 4.46429236554E-02
|
|
2.7337365E+01 4.38708703160E-01 -2.08724039806E-01 5.26628142269E-02
|
|
1.1649478E+01 1.67784023854E-01 1.23137374238E-01 -3.67915425491E-02
|
|
4.8374515E+00 7.22147236301E-03 5.86028149369E-01 -2.13228353049E-01
|
|
1.9673705E+00 1.86574889059E-03 4.11460263528E-01 -1.06440069554E-01
|
|
5.0065031E-01 -3.65993912995E-04 2.88340174636E-02 5.61905228737E-01
|
|
1.5075992E-01 1.12343832754E-04 -3.63576214898E-03 5.77916685327E-01
|
|
Br p
|
|
1.9673705E+00 1.00000000000E+00
|
|
Br p
|
|
1.5075992E-01 1.00000000000E+00
|
|
Br p
|
|
4.1995292E-02 1.00000000000E+00
|
|
Br d
|
|
1.7296284E+02 8.94283019803E-03
|
|
5.0656480E+01 6.13918196481E-02
|
|
1.8403483E+01 2.13739848406E-01
|
|
7.2628043E+00 4.02245948380E-01
|
|
2.8508637E+00 4.25920601329E-01
|
|
1.0383609E+00 1.75070497678E-01
|
|
4.3215895E-01 7.92924831164E-03
|
|
Br d
|
|
2.8508637E+00 1.00000000000E+00
|
|
Br d
|
|
1.0383609E+00 1.00000000000E+00
|
|
Br d
|
|
4.3215895E-01 1.00000000000E+00
|
|
Br d
|
|
1.5902031E-01 1.00000000000E+00
|
|
Br f
|
|
6.7585335E+00 1.00000000000E+00
|
|
Br f
|
|
1.7971517E+00 1.00000000000E+00
|
|
end
|
|
basis "In_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
In s
|
|
3.5273853E+07 1.44157804575E-04 -4.99314326338E-05 2.19396109515E-05 9.42598515961E-06 2.62353788606E-06
|
|
5.5955652E+06 4.42907078927E-04 -1.53786657165E-04 6.78149684547E-05 2.91403641372E-05 8.09782527868E-06
|
|
1.2143865E+06 1.14783552934E-03 -3.98933957093E-04 1.75307962224E-04 7.53227515159E-05 2.09747056194E-05
|
|
3.1483490E+05 2.82084496728E-03 -9.83750757257E-04 4.34818396044E-04 1.86796635466E-04 5.18985105491E-05
|
|
9.3260917E+04 6.93494732503E-03 -2.42631072345E-03 1.06785419082E-03 4.59096004182E-04 1.27882060168E-04
|
|
3.0645910E+04 1.75079176048E-02 -6.17470340929E-03 2.73775765063E-03 1.17567499006E-03 3.26720473169E-04
|
|
1.0953510E+04 4.44733905474E-02 -1.59873650328E-02 7.05929415979E-03 3.04062752389E-03 8.47125163842E-04
|
|
4.1948598E+03 1.07492762002E-01 -4.02081784908E-02 1.79897661717E-02 7.72475152912E-03 2.14652182107E-03
|
|
1.7007703E+03 2.25844999139E-01 -9.26272881705E-02 4.16220562339E-02 1.80373152985E-02 5.03114153224E-03
|
|
7.2264737E+02 3.55817448109E-01 -1.75521808434E-01 8.22786970386E-02 3.55423565415E-02 9.88077517516E-03
|
|
3.1801130E+02 3.16625871588E-01 -2.13673694443E-01 1.03227050122E-01 4.58852370025E-02 1.28858907529E-02
|
|
1.3987329E+02 9.10377320823E-02 4.47080024386E-02 -2.49377094851E-02 -1.30837499456E-02 -3.88222005068E-03
|
|
6.5405728E+01 -1.68298011657E-03 5.62857470269E-01 -4.51407980155E-01 -2.14507350455E-01 -6.04377011321E-02
|
|
3.0768410E+01 2.13627436139E-03 4.87679196393E-01 -4.97610036375E-01 -2.69996968048E-01 -7.89736567282E-02
|
|
1.2042923E+01 -1.13004062731E-03 6.52890217596E-02 5.62964309850E-01 4.35207068543E-01 1.36536661209E-01
|
|
5.9404913E+00 5.70639341856E-04 -9.78839549245E-03 7.38022901057E-01 7.86663022950E-01 2.55266654536E-01
|
|
2.0529594E+00 -2.20683387499E-04 2.75565339705E-03 6.91536080429E-02 -7.20092062024E-01 -3.18404933990E-01
|
|
9.1175079E-01 9.39323992423E-05 -1.19509285746E-03 -9.37671849090E-03 -6.90137064624E-01 -4.21200549554E-01
|
|
1.6986675E-01 -2.22419733888E-05 2.62460762315E-04 1.98319442319E-03 -2.48034646158E-02 6.62427621154E-01
|
|
6.3031726E-02 9.38214433368E-06 -1.11126754160E-04 -8.13681673184E-04 6.71311190915E-03 5.33188603377E-01
|
|
In s
|
|
9.1175079E-01 1.00000000000E+00
|
|
In s
|
|
6.3031726E-02 1.00000000000E+00
|
|
In s
|
|
1.9569848E-02 1.00000000000E+00
|
|
In p
|
|
1.5343905E+05 1.69669391608E-04 -7.76111407253E-05 3.19041125337E-05 -6.39869014870E-06
|
|
2.3200840E+04 8.34603869817E-04 -3.82907974311E-04 1.55840614804E-04 -3.13562867206E-05
|
|
5.5031001E+03 4.21815940681E-03 -1.95264771251E-03 8.04214967260E-04 -1.61322450703E-04
|
|
1.6982515E+03 1.95044907758E-02 -9.11495271370E-03 3.72514306746E-03 -7.49807399884E-04
|
|
6.1832874E+02 7.36516634945E-02 -3.53734147904E-02 1.46682335333E-02 -2.94495533263E-03
|
|
2.5100531E+02 2.08386508941E-01 -1.04546427952E-01 4.32539987513E-02 -8.72624312582E-03
|
|
1.0931559E+02 3.87757728715E-01 -2.09076656157E-01 8.91831595201E-02 -1.79386255910E-02
|
|
4.9808315E+01 3.72985663042E-01 -1.79300128533E-01 7.07536763765E-02 -1.43413644023E-02
|
|
2.2516122E+01 1.19167288232E-01 2.35688926092E-01 -1.33070490046E-01 2.84289534533E-02
|
|
1.0496080E+01 1.69766806064E-03 6.06612765250E-01 -3.99953070312E-01 8.45227311159E-02
|
|
4.9584017E+00 2.32410545078E-03 2.88956693640E-01 -5.03643261345E-02 6.92864553552E-03
|
|
2.0901780E+00 -9.85600878952E-04 2.04682953432E-02 6.68686246989E-01 -1.83305177119E-01
|
|
8.4039014E-01 2.73329762738E-04 4.22846548488E-04 4.66787712193E-01 -1.17379247638E-01
|
|
1.8883852E-01 -7.55740019161E-05 4.55886714386E-05 2.78193737075E-02 4.38660359536E-01
|
|
5.5054613E-02 2.62342359472E-05 -1.61326683743E-05 -4.62381766462E-03 6.91036364511E-01
|
|
In p
|
|
8.4039014E-01 1.00000000000E+00
|
|
In p
|
|
5.5054613E-02 1.00000000000E+00
|
|
In p
|
|
1.2852814E-02 1.00000000000E+00
|
|
In d
|
|
6.8982131E+02 3.54174491506E-03 -1.27478506302E-03
|
|
2.0085350E+02 2.86747596758E-02 -1.02103491969E-02
|
|
7.5107455E+01 1.23416055586E-01 -4.54382770752E-02
|
|
3.1500654E+01 3.12946480772E-01 -1.13379302059E-01
|
|
1.3826508E+01 4.44046399077E-01 -1.57432229811E-01
|
|
6.2052383E+00 2.81653106240E-01 1.11207505475E-02
|
|
2.5683242E+00 4.64409532980E-02 4.01116380594E-01
|
|
1.0117775E+00 -1.28657500873E-03 5.20677833755E-01
|
|
3.5616355E-01 8.62606370320E-04 2.36821150461E-01
|
|
1.5088292E-01 -3.31047872339E-04 1.24975811157E-02
|
|
In d
|
|
1.0117775E+00 1.00000000000E+00
|
|
In d
|
|
3.5616355E-01 1.00000000000E+00
|
|
In d
|
|
1.5088292E-01 1.00000000000E+00
|
|
In d
|
|
4.3912144E-02 1.00000000000E+00
|
|
In f
|
|
1.7289618E+00 1.00000000000E+00
|
|
In f
|
|
5.8178958E-01 1.00000000000E+00
|
|
end
|
|
basis "Sn_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Sn s
|
|
3.6003685E+07 1.51857523235E-04 -5.28178535216E-05 2.33219539520E-05 1.01501819487E-05 3.05117348108E-06
|
|
5.8067184E+06 4.62357975305E-04 -1.61185950951E-04 7.13991764932E-05 3.10936130437E-05 9.33418150064E-06
|
|
1.2727830E+06 1.18826782041E-03 -4.14772773184E-04 1.83172948452E-04 7.97175393950E-05 2.39734986420E-05
|
|
3.3188926E+05 2.89374089703E-03 -1.01350205990E-03 4.49968022981E-04 1.95923856236E-04 5.88064206675E-05
|
|
9.8649286E+04 7.04017167394E-03 -2.47494574607E-03 1.09470598195E-03 4.76704372168E-04 1.43400900146E-04
|
|
3.2477697E+04 1.75765167153E-02 -6.22747857299E-03 2.77388432361E-03 1.20730589353E-03 3.62457866826E-04
|
|
1.1619233E+04 4.42414292440E-02 -1.59788090908E-02 7.09088464343E-03 3.09374843526E-03 9.30825358598E-04
|
|
4.4515132E+03 1.06363594825E-01 -3.99304842663E-02 1.79486853819E-02 7.81193170416E-03 2.34533654999E-03
|
|
1.8049709E+03 2.23253850944E-01 -9.17917997772E-02 4.14430819002E-02 1.81900793388E-02 5.47882730413E-03
|
|
7.6692971E+02 3.53459548165E-01 -1.74011268027E-01 8.18922591025E-02 3.58610219419E-02 1.07735506612E-02
|
|
3.3769568E+02 3.18888874003E-01 -2.14377225596E-01 1.04009670664E-01 4.67949596406E-02 1.41842953137E-02
|
|
1.4941795E+02 9.50098194245E-02 3.59114526321E-02 -2.02824259681E-02 -1.09910328916E-02 -3.52877938286E-03
|
|
6.9479760E+01 -8.54518690214E-04 5.57323170702E-01 -4.46742142517E-01 -2.15503129249E-01 -6.57240818914E-02
|
|
3.2638162E+01 1.97264506263E-03 4.96388588606E-01 -5.09865778448E-01 -2.79949916755E-01 -8.84206838014E-02
|
|
1.2803297E+01 -1.08283222832E-03 6.85517225739E-02 5.49861305455E-01 4.31978096383E-01 1.46741962222E-01
|
|
6.3511153E+00 5.57155796666E-04 -1.05316778698E-02 7.48357604758E-01 8.10925505777E-01 2.86981217886E-01
|
|
2.2359332E+00 -2.24326994511E-04 3.06886060800E-03 7.42355679394E-02 -6.98590155944E-01 -3.39306012345E-01
|
|
1.0133249E+00 9.81813219503E-05 -1.35868689061E-03 -1.01546955402E-02 -7.17329397049E-01 -4.79455440262E-01
|
|
2.0620170E-01 -2.41600930784E-05 3.10777130336E-04 2.17748878464E-03 -2.78272558609E-02 6.98643044347E-01
|
|
7.8132498E-02 9.92117778380E-06 -1.27820419439E-04 -8.74418935155E-04 6.97172113118E-03 5.24524694021E-01
|
|
Sn s
|
|
1.0133249E+00 1.00000000000E+00
|
|
Sn s
|
|
7.8132498E-02 1.00000000000E+00
|
|
Sn s
|
|
2.6090678E-02 1.00000000000E+00
|
|
Sn p
|
|
1.7556411E+05 1.63433116902E-04 -7.51584992220E-05 3.14478251102E-05 -7.29765280439E-06
|
|
2.6360370E+04 7.87661375584E-04 -3.63707891466E-04 1.50655514580E-04 -3.51746868002E-05
|
|
6.1852424E+03 3.91397026179E-03 -1.82134424738E-03 7.63686357627E-04 -1.77253299233E-04
|
|
1.8905853E+03 1.80604405904E-02 -8.49116286860E-03 3.53144062028E-03 -8.24671252472E-04
|
|
6.8361664E+02 6.88208701213E-02 -3.31788946957E-02 1.40044961880E-02 -3.25362870990E-03
|
|
2.7617930E+02 1.98187610832E-01 -9.98287032386E-02 4.20219502808E-02 -9.83910443439E-03
|
|
1.1991829E+02 3.79631248015E-01 -2.04911997715E-01 8.89456421823E-02 -2.06867831848E-02
|
|
5.4568520E+01 3.82762540782E-01 -1.91883520896E-01 7.80907241409E-02 -1.84867311520E-02
|
|
2.4834700E+01 1.32408635051E-01 2.03387994283E-01 -1.18175727941E-01 2.98074090536E-02
|
|
1.1594392E+01 3.78461826624E-03 6.03413627737E-01 -4.04365306205E-01 9.85770087649E-02
|
|
5.5089234E+00 2.21641934578E-03 3.16953624807E-01 -8.62232178472E-02 1.90837036430E-02
|
|
2.3139102E+00 -9.59357974139E-04 2.60614728022E-02 6.63111636468E-01 -2.18723690231E-01
|
|
9.4612519E-01 2.71363344585E-04 -8.76309899556E-05 4.84465758350E-01 -1.37621262243E-01
|
|
2.2149651E-01 -7.86529441033E-05 1.54913501514E-04 2.96491011284E-02 5.11163780585E-01
|
|
6.8160564E-02 2.80791056275E-05 -5.91266032704E-05 -4.81585791723E-03 6.25778972603E-01
|
|
Sn p
|
|
9.4612519E-01 1.00000000000E+00
|
|
Sn p
|
|
6.8160564E-02 1.00000000000E+00
|
|
Sn p
|
|
1.8703874E-02 1.00000000000E+00
|
|
Sn d
|
|
7.5613441E+02 3.28066757614E-03 -1.23317428658E-03
|
|
2.1973777E+02 2.67806019964E-02 -9.96657682559E-03
|
|
8.2222517E+01 1.16905610200E-01 -4.49407636551E-02
|
|
3.4557054E+01 3.02936494464E-01 -1.14987334071E-01
|
|
1.5232025E+01 4.42259619091E-01 -1.64555817853E-01
|
|
6.8776607E+00 2.93985308399E-01 -2.09826839133E-03
|
|
2.8867910E+00 5.27450861452E-02 3.97505825040E-01
|
|
1.1623384E+00 -1.33532710936E-03 5.28362640787E-01
|
|
4.2174340E-01 9.89100153992E-04 2.28634284956E-01
|
|
1.8443076E-01 -3.87774035315E-04 1.05718636029E-02
|
|
Sn d
|
|
1.1623384E+00 1.00000000000E+00
|
|
Sn d
|
|
4.2174340E-01 1.00000000000E+00
|
|
Sn d
|
|
1.8443076E-01 1.00000000000E+00
|
|
Sn d
|
|
6.0682311E-02 1.00000000000E+00
|
|
Sn f
|
|
1.9659948E+00 1.00000000000E+00
|
|
Sn f
|
|
7.2704191E-01 1.00000000000E+00
|
|
end
|
|
basis "Sb_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Sb s
|
|
3.7139322E+07 1.59111676934E-04 -5.55710610553E-05 2.46533229891E-05 1.08641911526E-05 3.45888373841E-06
|
|
6.0704746E+06 4.80562793717E-04 -1.68204403080E-04 7.48317303890E-05 3.30100471384E-05 1.04982199855E-05
|
|
1.3412241E+06 1.22575104823E-03 -4.29692531676E-04 1.90665043402E-04 8.40115403399E-05 2.67566775949E-05
|
|
3.5130597E+05 2.95985981633E-03 -1.04106926691E-03 4.64186668403E-04 2.04745181411E-04 6.51085930959E-05
|
|
1.0467895E+05 7.13006632394E-03 -2.51843931106E-03 1.11928471442E-03 4.93468222900E-04 1.57205121030E-04
|
|
3.4502938E+04 1.76110025123E-02 -6.26819869804E-03 2.80435571984E-03 1.23643601177E-03 3.93273121775E-04
|
|
1.2348351E+04 4.39386106923E-02 -1.59431763230E-02 7.10911114412E-03 3.14042103005E-03 1.00064912580E-03
|
|
4.7303981E+03 1.05107010139E-01 -3.95981404560E-02 1.78785858257E-02 7.88312413497E-03 2.50768074147E-03
|
|
1.9174365E+03 2.20494592855E-01 -9.08645762921E-02 4.12101520577E-02 1.83115329970E-02 5.84043024814E-03
|
|
8.1445573E+02 3.51003943187E-01 -1.72401272511E-01 8.14342772076E-02 3.61291933105E-02 1.15031253908E-02
|
|
3.5873859E+02 3.21303970869E-01 -2.15068770694E-01 1.04759594201E-01 4.76881453502E-02 1.52994986715E-02
|
|
1.5959530E+02 9.93189647319E-02 2.70299847738E-02 -1.55520872026E-02 -8.82398491823E-03 -3.00692326510E-03
|
|
7.3751405E+01 4.77776458737E-05 5.51560226381E-01 -4.41851126568E-01 -2.16200488507E-01 -6.99924534461E-02
|
|
3.4589058E+01 1.79331924459E-03 5.05050221574E-01 -5.21803206265E-01 -2.89887711086E-01 -9.69405730324E-02
|
|
1.3594156E+01 -1.02573918429E-03 7.18906844808E-02 5.36607632821E-01 4.28420068264E-01 1.54422929221E-01
|
|
6.7788357E+00 5.36362172981E-04 -1.12933248749E-02 7.58554445357E-01 8.34631701120E-01 3.15809371871E-01
|
|
2.4248870E+00 -2.24045328866E-04 3.39217294411E-03 7.92947691920E-02 -6.79619929289E-01 -3.55687516582E-01
|
|
1.1196249E+00 1.00444456052E-04 -1.52856532705E-03 -1.09504808677E-02 -7.41697113452E-01 -5.30462944333E-01
|
|
2.4392169E-01 -2.53165092642E-05 3.58802152137E-04 2.34406793817E-03 -3.06944063287E-02 7.24378033042E-01
|
|
9.3738580E-02 1.01224524177E-05 -1.43418866244E-04 -9.23831073425E-04 7.13996339505E-03 5.23491424129E-01
|
|
Sb s
|
|
1.1196249E+00 1.00000000000E+00
|
|
Sb s
|
|
9.3738580E-02 1.00000000000E+00
|
|
Sb s
|
|
3.1954356E-02 1.00000000000E+00
|
|
Sb p
|
|
2.0066627E+05 1.57522955077E-04 -7.28117787151E-05 3.09816622649E-05 -7.95746831111E-06
|
|
2.9934203E+04 7.44706513450E-04 -3.46014335550E-04 1.45764793908E-04 -3.76909074191E-05
|
|
6.9502806E+03 3.63677210062E-03 -1.70083038496E-03 7.25373447255E-04 -1.86340989719E-04
|
|
2.1039777E+03 1.67283135927E-02 -7.91090873235E-03 3.34561774737E-03 -8.65244933384E-04
|
|
7.5541099E+02 6.42776250036E-02 -3.11012182841E-02 1.33505211364E-02 -3.43318577604E-03
|
|
3.0367606E+02 1.88260831293E-01 -9.51902531608E-02 4.07366802100E-02 -1.05641317729E-02
|
|
1.3145302E+02 3.70849160283E-01 -2.00331414798E-01 8.83996180382E-02 -2.27593471977E-02
|
|
5.9741391E+01 3.91304213661E-01 -2.03006464210E-01 8.49215079135E-02 -2.22852114030E-02
|
|
2.7362415E+01 1.46344650597E-01 1.71582097243E-01 -1.03064644420E-01 2.91234179121E-02
|
|
1.2773639E+01 6.44972879354E-03 5.98067783735E-01 -4.06815615570E-01 1.10044612569E-01
|
|
6.0915680E+00 2.02283648450E-03 3.44703228416E-01 -1.21435062073E-01 3.17996776774E-02
|
|
2.5522684E+00 -9.03684999549E-04 3.20889205658E-02 6.55057532282E-01 -2.44819933763E-01
|
|
1.0618502E+00 2.60458344620E-04 -6.61937430745E-04 5.02139480800E-01 -1.59971820733E-01
|
|
2.6284350E-01 -7.92706364029E-05 2.86804775909E-04 3.23798887029E-02 5.47037452337E-01
|
|
8.2855312E-02 2.82566740249E-05 -1.09772877816E-04 -4.78191586121E-03 5.97889990898E-01
|
|
Sb p
|
|
1.0618502E+00 1.00000000000E+00
|
|
Sb p
|
|
8.2855312E-02 1.00000000000E+00
|
|
Sb p
|
|
2.3905405E-02 1.00000000000E+00
|
|
Sb d
|
|
8.2274435E+02 3.07773285651E-03 -1.20128042209E-03
|
|
2.3862421E+02 2.52881814349E-02 -9.77993497461E-03
|
|
8.9320021E+01 1.11719648887E-01 -4.45905010820E-02
|
|
3.7599814E+01 2.94768182872E-01 -1.16499427540E-01
|
|
1.6630446E+01 4.40473618469E-01 -1.70837097370E-01
|
|
7.5470265E+00 3.03668962376E-01 -1.29345986464E-02
|
|
3.2057523E+00 5.81345641984E-02 3.95256147064E-01
|
|
1.3141999E+00 -1.31288276816E-03 5.34708669544E-01
|
|
4.8770339E-01 1.08740559823E-03 2.21251884988E-01
|
|
2.2123480E-01 -4.39563089724E-04 9.22134402965E-03
|
|
Sb d
|
|
1.3141999E+00 1.00000000000E+00
|
|
Sb d
|
|
4.8770339E-01 1.00000000000E+00
|
|
Sb d
|
|
2.2123480E-01 1.00000000000E+00
|
|
Sb d
|
|
7.9478182E-02 1.00000000000E+00
|
|
Sb f
|
|
2.2030279E+00 1.00000000000E+00
|
|
Sb f
|
|
8.8518077E-01 1.00000000000E+00
|
|
end
|
|
basis "Te_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Te s
|
|
3.7317280E+07 1.68688965414E-04 -5.91602449120E-05 2.63638203870E-05 1.17575926986E-05 3.91685639843E-06
|
|
6.2149644E+06 5.04598326685E-04 -1.77336252068E-04 7.92270436566E-05 3.53787412540E-05 1.17764345275E-05
|
|
1.3893377E+06 1.27581961771E-03 -4.49149769826E-04 2.00203854893E-04 8.92691509539E-05 2.97471009410E-05
|
|
3.6654660E+05 3.05297063496E-03 -1.07845686627E-03 4.82860225074E-04 2.15614248649E-04 7.17673974321E-05
|
|
1.0972341E+05 7.28088335031E-03 -2.58383677063E-03 1.15361625005E-03 5.14677515603E-04 1.71545973978E-04
|
|
3.6268603E+04 1.77892320585E-02 -6.36157797644E-03 2.85832116064E-03 1.27581206429E-03 4.24750584834E-04
|
|
1.3002736E+04 4.39649139644E-02 -1.60295138562E-02 7.18081501980E-03 3.21010564032E-03 1.07017751390E-03
|
|
4.9861643E+03 1.04506703456E-01 -3.95336138307E-02 1.79270243320E-02 8.00268754260E-03 2.66484614078E-03
|
|
2.0223146E+03 2.18684011502E-01 -9.04003908011E-02 4.11837108121E-02 1.85179547980E-02 6.17903217343E-03
|
|
8.5935647E+02 3.48947964283E-01 -1.71334254920E-01 8.12389751771E-02 3.64930075154E-02 1.21652913224E-02
|
|
3.7879619E+02 3.22529692230E-01 -2.15212007318E-01 1.05257664116E-01 4.84702474688E-02 1.62612753844E-02
|
|
1.6921220E+02 1.02433672746E-01 2.12575376810E-02 -1.26123418559E-02 -7.48605771048E-03 -2.66230498931E-03
|
|
7.7894761E+01 7.35561953591E-04 5.46925756150E-01 -4.38683380820E-01 -2.17602703020E-01 -7.38761418605E-02
|
|
3.6514229E+01 1.65900306940E-03 5.10940480244E-01 -5.30754403873E-01 -2.98493779404E-01 -1.04428535200E-01
|
|
1.4397038E+01 -9.84775059327E-04 7.45814555178E-02 5.25934206249E-01 4.26902172030E-01 1.61244883469E-01
|
|
7.2142155E+00 5.22104133887E-04 -1.18945614667E-02 7.66696629260E-01 8.56137538259E-01 3.42071752399E-01
|
|
2.6191775E+00 -2.25200887818E-04 3.66656730584E-03 8.39232027257E-02 -6.64033362056E-01 -3.69913705633E-01
|
|
1.2298459E+00 1.02979663285E-04 -1.67759472879E-03 -1.16586849578E-02 -7.62889265362E-01 -5.75741620350E-01
|
|
2.8314368E-01 -2.63653895637E-05 4.00390478234E-04 2.47157359929E-03 -3.33544289909E-02 7.44880574939E-01
|
|
1.0993922E-01 1.02731512723E-05 -1.55681896384E-04 -9.58761225737E-04 7.22219221661E-03 5.25486408403E-01
|
|
Te s
|
|
1.2298459E+00 1.00000000000E+00
|
|
Te s
|
|
1.0993922E-01 1.00000000000E+00
|
|
Te s
|
|
3.7609302E-02 1.00000000000E+00
|
|
Te p
|
|
2.2700415E+05 1.53121626823E-04 -7.11330542736E-05 3.07497040304E-05 -8.51887925671E-06
|
|
3.3675937E+04 7.11900776996E-04 -3.32729179679E-04 1.42429028244E-04 -3.97375523208E-05
|
|
7.7445553E+03 3.41975708398E-03 -1.60724795051E-03 6.96506297107E-04 -1.92990450194E-04
|
|
2.3230247E+03 1.56657434177E-02 -7.45036533628E-03 3.20128987753E-03 -8.93320991822E-04
|
|
8.2838118E+02 6.05961715428E-02 -2.94323886896E-02 1.28364459151E-02 -3.56071952177E-03
|
|
3.3140183E+02 1.80027202133E-01 -9.13840384368E-02 3.97277275321E-02 -1.11168888103E-02
|
|
1.4301670E+02 3.63038953046E-01 -1.96389588115E-01 8.80164801339E-02 -2.44478102666E-02
|
|
6.4905819E+01 3.97716542408E-01 -2.11481984224E-01 9.05624450636E-02 -2.56526854306E-02
|
|
2.9863622E+01 1.58601549659E-01 1.45863649141E-01 -9.09034798876E-02 2.80355389495E-02
|
|
1.3926391E+01 9.09030535519E-03 5.92624737366E-01 -4.09329663889E-01 1.19779504833E-01
|
|
6.6553399E+00 1.81070519458E-03 3.66712718740E-01 -1.49211463017E-01 4.33489989183E-02
|
|
2.7883962E+00 -8.42163069897E-04 3.73102015266E-02 6.48567669791E-01 -2.66913747000E-01
|
|
1.1797399E+00 2.45763649123E-04 -1.18172582458E-03 5.15153607466E-01 -1.79214719912E-01
|
|
3.0651489E-01 -7.78176567657E-05 4.07155022187E-04 3.47881626393E-02 5.72072704310E-01
|
|
9.8149645E-02 2.76622263904E-05 -1.56030554040E-04 -4.61856613540E-03 5.80643455988E-01
|
|
Te p
|
|
1.1797399E+00 1.00000000000E+00
|
|
Te p
|
|
9.8149645E-02 1.00000000000E+00
|
|
Te p
|
|
2.8891834E-02 1.00000000000E+00
|
|
Te d
|
|
8.9045304E+02 2.91286028207E-03 -1.17523587745E-03
|
|
2.5774269E+02 2.40604424402E-02 -9.62575338430E-03
|
|
9.6487271E+01 1.07412336307E-01 -4.43141575657E-02
|
|
4.0667485E+01 2.87845323526E-01 -1.17876978983E-01
|
|
1.8039816E+01 4.38739271737E-01 -1.76473106688E-01
|
|
8.2221940E+00 3.11612684580E-01 -2.22006068500E-02
|
|
3.5287484E+00 6.28609191002E-02 3.93831639703E-01
|
|
1.4688800E+00 -1.24550697049E-03 5.40062773996E-01
|
|
5.5474524E-01 1.15932945887E-03 2.14733224937E-01
|
|
2.5935413E-01 -4.81984746134E-04 8.23457342291E-03
|
|
Te d
|
|
1.4688800E+00 1.00000000000E+00
|
|
Te d
|
|
5.5474524E-01 1.00000000000E+00
|
|
Te d
|
|
2.5935413E-01 1.00000000000E+00
|
|
Te d
|
|
1.0038750E-01 1.00000000000E+00
|
|
Te f
|
|
2.4400610E+00 1.00000000000E+00
|
|
Te f
|
|
1.0494999E+00 1.00000000000E+00
|
|
end
|
|
basis "I_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
I s
|
|
3.8827270E+07 1.75902725401E-04 -6.19454503639E-05 2.77248354612E-05 1.25056440123E-05 4.32322891459E-06
|
|
6.5322030E+06 5.22510991342E-04 -1.84369936170E-04 8.27012389806E-05 3.73621688032E-05 1.29092954279E-05
|
|
1.4690767E+06 1.31230688996E-03 -4.63950937162E-04 2.07706882723E-04 9.36650936869E-05 3.23872449648E-05
|
|
3.8884228E+05 3.11640822728E-03 -1.10551508568E-03 4.96937794094E-04 2.24510849129E-04 7.75724802199E-05
|
|
1.1658354E+05 7.36516577055E-03 -2.62589778543E-03 1.17756827565E-03 5.31311466504E-04 1.83754665352E-04
|
|
3.8555711E+04 1.78148011719E-02 -6.39971279378E-03 2.88717872686E-03 1.30385089354E-03 4.50596782408E-04
|
|
1.3820613E+04 4.36543014620E-02 -1.59896213834E-02 7.19479815216E-03 3.25290387353E-03 1.12527622361E-03
|
|
5.2970277E+03 1.03256529862E-01 -3.91996164246E-02 1.78486188320E-02 8.06193259175E-03 2.78697074840E-03
|
|
2.1469383E+03 2.15957331916E-01 -8.94745255446E-02 4.09311439953E-02 1.86115066011E-02 6.44343237208E-03
|
|
9.1174304E+02 3.46462953712E-01 -1.69738927608E-01 8.07517194567E-02 3.67034462445E-02 1.27044652947E-02
|
|
4.0189592E+02 3.24813473054E-01 -2.15724879686E-01 1.05882093351E-01 4.92867106197E-02 1.71486696188E-02
|
|
1.8029330E+02 1.06901107166E-01 1.31398849900E-02 -8.28340331005E-03 -5.44072258929E-03 -2.01400724534E-03
|
|
8.2464682E+01 1.68794842522E-03 5.41174283115E-01 -4.33956923760E-01 -2.18011566773E-01 -7.69631707911E-02
|
|
3.8596572E+01 1.46807412442E-03 5.18730474134E-01 -5.41353870127E-01 -3.07879797818E-01 -1.11749476498E-01
|
|
1.5243975E+01 -9.16235984060E-04 7.78329431250E-02 5.13279559846E-01 4.23289100769E-01 1.66103939323E-01
|
|
7.6733417E+00 4.91102135153E-04 -1.26298051227E-02 7.76084961364E-01 8.78178632786E-01 3.67201425799E-01
|
|
2.8196232E+00 -2.18594045866E-04 3.98729374768E-03 8.87674829805E-02 -6.49481882588E-01 -3.81837049506E-01
|
|
1.3448350E+00 1.01846144885E-04 -1.84967903507E-03 -1.24687894847E-02 -7.82398445915E-01 -6.16936508625E-01
|
|
3.2392157E-01 -2.63524090665E-05 4.46577295556E-04 2.60204978409E-03 -3.59447485389E-02 7.62049567889E-01
|
|
1.2679223E-01 1.00174849258E-05 -1.69252589212E-04 -9.96526316994E-04 7.27702481302E-03 5.28841762027E-01
|
|
I s
|
|
1.3448350E+00 1.00000000000E+00
|
|
I s
|
|
1.2679223E-01 1.00000000000E+00
|
|
I s
|
|
4.3232875E-02 1.00000000000E+00
|
|
I p
|
|
2.5437690E+05 1.50012339272E-04 -7.00323400608E-05 3.07272757352E-05 -9.03241001788E-06
|
|
3.7550013E+04 6.87445676100E-04 -3.23105955583E-04 1.40408115470E-04 -4.15772958028E-05
|
|
8.5598497E+03 3.25202968812E-03 -1.53588980154E-03 6.75649118368E-04 -1.98639899481E-04
|
|
2.5453153E+03 1.48273026528E-02 -7.09017707745E-03 3.09247670348E-03 -9.15906699287E-04
|
|
9.0167892E+02 5.76537507054E-02 -2.81155165507E-02 1.24467732961E-02 -3.66365056514E-03
|
|
3.5901989E+02 1.73343738159E-01 -8.83448041437E-02 3.89816283005E-02 -1.15779314822E-02
|
|
1.5445974E+02 3.56413735726E-01 -1.93193844788E-01 8.78643246045E-02 -2.59014613444E-02
|
|
6.9988166E+01 4.02522723796E-01 -2.17947713597E-01 9.52387329688E-02 -2.86412429028E-02
|
|
3.2296925E+01 1.68960842122E-01 1.25746208263E-01 -8.14800072630E-02 2.69870236302E-02
|
|
1.5039799E+01 1.14866834219E-02 5.87865378251E-01 -4.12524826746E-01 1.28451808056E-01
|
|
7.1982764E+00 1.61316000469E-03 3.83388366899E-01 -1.70360489579E-01 5.33795732246E-02
|
|
3.0206841E+00 -7.85537123130E-04 4.16123732573E-02 6.44412887950E-01 -2.86886627703E-01
|
|
1.2986469E+00 2.31264778068E-04 -1.63823072882E-03 5.23790337320E-01 -1.94967975465E-01
|
|
3.5172841E-01 -7.55343228175E-05 5.10457188977E-04 3.67653212129E-02 5.91886728015E-01
|
|
1.1394397E-01 2.68578403944E-05 -1.96201371488E-04 -4.36577408412E-03 5.68174889539E-01
|
|
I p
|
|
1.2986469E+00 1.00000000000E+00
|
|
I p
|
|
1.1394397E-01 1.00000000000E+00
|
|
I p
|
|
3.3808205E-02 1.00000000000E+00
|
|
I d
|
|
9.5973373E+02 2.77489286290E-03 -1.15308050126E-03
|
|
2.7722627E+02 2.30208582679E-02 -9.49196928813E-03
|
|
1.0377420E+02 1.03733179669E-01 -4.40773236362E-02
|
|
4.3781879E+01 2.81828042302E-01 -1.19115692090E-01
|
|
1.9470228E+01 4.37074815929E-01 -1.81587201452E-01
|
|
8.9080134E+00 3.18327210642E-01 -3.03414956139E-02
|
|
3.8577521E+00 6.70775194369E-02 3.92945294411E-01
|
|
1.6272114E+00 -1.15018567644E-03 5.44660113128E-01
|
|
6.2325440E-01 1.21106272431E-03 2.08976403822E-01
|
|
2.9852385E-01 -5.16265827559E-04 7.48412433500E-03
|
|
I d
|
|
1.6272114E+00 1.00000000000E+00
|
|
I d
|
|
6.2325440E-01 1.00000000000E+00
|
|
I d
|
|
2.9852385E-01 1.00000000000E+00
|
|
I d
|
|
1.2325670E-01 1.00000000000E+00
|
|
I f
|
|
2.6770940E+00 1.00000000000E+00
|
|
I f
|
|
1.2169350E+00 1.00000000000E+00
|
|
end
|
|
basis "Tl_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Tl s
|
|
5.8033828E+07 6.15573491579E-04 -2.45256387007E-04 1.18040198281E-04 5.94083103138E-05 -2.63200875928E-05 -8.32914140571E-06
|
|
1.4702562E+07 1.41035417072E-03 -5.62995372138E-04 2.71109081001E-04 1.36311857893E-04 -6.04016873374E-05 -1.91078678697E-05
|
|
4.6355575E+06 2.73689117268E-03 -1.09437230050E-03 5.26925934614E-04 2.65375791086E-04 -1.17565138753E-04 -3.72106410933E-05
|
|
1.5852740E+06 5.02430494791E-03 -2.01846504623E-03 9.73111731917E-04 4.89151520100E-04 -2.16787813967E-04 -6.85705036034E-05
|
|
5.7924626E+05 9.08363234525E-03 -3.67052791949E-03 1.77020284957E-03 8.92224059801E-04 -3.95271469165E-04 -1.25126801045E-04
|
|
2.2187944E+05 1.63549824976E-02 -6.68113532627E-03 3.23129637824E-03 1.62464245857E-03 -7.20265944607E-04 -2.27793089941E-04
|
|
8.8730780E+04 2.96965661201E-02 -1.22994886168E-02 5.95800484674E-03 3.00676872047E-03 -1.33193977575E-03 -4.21625897254E-04
|
|
3.6848078E+04 5.45441903081E-02 -2.31031339653E-02 1.12534606142E-02 5.66575262615E-03 -2.51497386152E-03 -7.95623884970E-04
|
|
1.5843298E+04 1.00059585799E-01 -4.37263687065E-02 2.13818010393E-02 1.08214008425E-02 -4.79430761939E-03 -1.51768654576E-03
|
|
7.0310514E+03 1.75626133662E-01 -8.12472791543E-02 4.02200754892E-02 2.02908826356E-02 -9.01490327503E-03 -2.85199632004E-03
|
|
3.2121888E+03 2.70385734994E-01 -1.37580513155E-01 6.91448303674E-02 3.53227712029E-02 -1.56695215517E-02 -4.96201698624E-03
|
|
1.5070783E+03 3.09404579579E-01 -1.84668598618E-01 9.63820152919E-02 4.90621769168E-02 -2.19038735360E-02 -6.93189553961E-03
|
|
7.2301062E+02 1.99215782162E-01 -1.03478848887E-01 5.09485450889E-02 2.66687625196E-02 -1.17091554028E-02 -3.71730865585E-03
|
|
3.3980515E+02 4.14945967553E-02 2.56922198863E-01 -1.97395270334E-01 -1.13859983288E-01 5.15834882969E-02 1.64326335647E-02
|
|
1.7093901E+02 -2.36138029156E-03 5.58936769058E-01 -5.64816578750E-01 -3.36709856199E-01 1.57097027992E-01 5.00707844608E-02
|
|
8.8017323E+01 1.37643501632E-03 3.16314915283E-01 -3.12620859390E-01 -2.14956729565E-01 1.00743635931E-01 3.24019431613E-02
|
|
4.3016225E+01 -9.21923126157E-04 3.64997410816E-02 6.89673360298E-01 7.40323500425E-01 -3.90849332689E-01 -1.28055114790E-01
|
|
2.2609863E+01 4.62907845382E-04 -2.27428211529E-03 6.46297778543E-01 8.26944164122E-01 -4.78180372255E-01 -1.58488203656E-01
|
|
1.0266569E+01 -2.37303945223E-04 6.96298257709E-04 8.20859286090E-02 -7.18383026760E-01 6.16200876845E-01 2.18223159420E-01
|
|
5.2648225E+00 1.12616040583E-04 -4.20407338508E-04 -6.53975832009E-03 -8.17185639311E-01 9.17882160488E-01 3.56680798097E-01
|
|
1.8988944E+00 -4.18723227435E-05 1.32187646320E-04 1.91057746129E-03 -6.01421378002E-02 -8.16094447920E-01 -4.57525292331E-01
|
|
8.8461372E-01 1.75128395826E-05 -5.18670185724E-05 -8.57360197999E-04 8.94270373209E-03 -6.73469636362E-01 -4.48629609125E-01
|
|
2.0106574E-01 -4.49487540814E-06 1.33882650736E-05 1.80499389159E-04 -1.75067860990E-03 -2.64142461339E-02 6.83060849414E-01
|
|
7.3237091E-02 1.63761012654E-06 -5.29890413474E-06 -6.74859184544E-05 6.27709319352E-04 5.48710758156E-03 5.58143529730E-01
|
|
Tl s
|
|
8.8461372E-01 1.00000000000E+00
|
|
Tl s
|
|
7.3237091E-02 1.00000000000E+00
|
|
Tl s
|
|
1.9127759E-02 1.00000000000E+00
|
|
Tl p
|
|
1.3728265E+07 2.98826679467E-05 -1.52963897257E-05 7.62076816896E-06 -3.14679323228E-06 6.86061336204E-07
|
|
2.3572128E+06 1.03823457262E-04 -5.32509736666E-05 2.67139776600E-05 -1.09818071402E-05 2.39289038154E-06
|
|
5.2356678E+05 3.17313429900E-04 -1.63340201516E-04 8.14293207060E-05 -3.36500683183E-05 7.33706913538E-06
|
|
1.3629076E+05 9.34327661894E-04 -4.83469577232E-04 2.42968941628E-04 -9.99168583999E-05 2.17726347109E-05
|
|
4.0148089E+04 2.77913437702E-03 -1.44845654944E-03 7.24346541621E-04 -2.99488317749E-04 6.53040622725E-05
|
|
1.3182021E+04 8.58945994414E-03 -4.52012853615E-03 2.27871472566E-03 -9.38006294850E-04 2.04428835681E-04
|
|
4.7879862E+03 2.69648192653E-02 -1.43920278018E-02 7.24051229992E-03 -2.99746731112E-03 6.53714795470E-04
|
|
1.9028441E+03 7.96436375428E-02 -4.35693697746E-02 2.21653959202E-02 -9.14126907531E-03 1.99277354935E-03
|
|
8.1502288E+02 1.97806790262E-01 -1.12740150339E-01 5.76077128815E-02 -2.39543649113E-02 5.22725290631E-03
|
|
3.6967602E+02 3.56294146544E-01 -2.14714243632E-01 1.12282711847E-01 -4.64747130241E-02 1.01369211057E-02
|
|
1.7504377E+02 3.67578321663E-01 -2.00123674223E-01 9.84654452403E-02 -4.11478690221E-02 8.98316665307E-03
|
|
8.4456267E+01 1.48989213291E-01 1.83276438600E-01 -1.50381661668E-01 7.06730781558E-02 -1.56724018234E-02
|
|
4.2043229E+01 9.62967137913E-03 5.93010514169E-01 -5.03728326636E-01 2.28971729199E-01 -5.05937849584E-02
|
|
2.1172075E+01 1.75267767006E-03 3.33770974784E-01 -9.93974382249E-02 2.93054727898E-02 -5.94787265053E-03
|
|
1.0107599E+01 -1.02878070733E-03 3.66992707254E-02 6.83314590955E-01 -4.76318080707E-01 1.11596074164E-01
|
|
4.9031493E+00 4.21534749675E-04 2.89710669770E-05 4.75787107885E-01 -2.71879498890E-01 6.13427706241E-02
|
|
1.9632888E+00 -1.62777016581E-04 7.86930903964E-05 4.10488196503E-02 6.75617592226E-01 -2.04483005648E-01
|
|
8.0549699E-01 6.44404721302E-05 -7.33098093500E-05 -2.47872335732E-03 5.36369208417E-01 -1.60525947365E-01
|
|
2.0049629E-01 -1.58391015266E-05 7.39105755309E-06 5.68813475528E-04 3.72166842202E-02 4.02287128316E-01
|
|
5.5927884E-02 5.08774944037E-06 -2.35333408738E-06 -1.83160837509E-04 -4.74465023596E-03 7.38317198274E-01
|
|
Tl p
|
|
8.0549699E-01 1.00000000000E+00
|
|
Tl p
|
|
5.5927884E-02 1.00000000000E+00
|
|
Tl p
|
|
1.1431281E-02 1.00000000000E+00
|
|
Tl d
|
|
7.8021591E+03 5.35717290244E-04 -2.80207455683E-04 9.14047090547E-05
|
|
2.0396979E+03 4.31402952273E-03 -2.28241350187E-03 7.53327698815E-04
|
|
7.3049097E+02 2.39535500933E-02 -1.27219497509E-02 4.16922890054E-03
|
|
3.0516736E+02 9.25548934829E-02 -5.02597356897E-02 1.66596940794E-02
|
|
1.3964975E+02 2.44042912623E-01 -1.33925979125E-01 4.41166583943E-02
|
|
6.7292643E+01 4.00005320761E-01 -2.13694139420E-01 7.09428933574E-02
|
|
3.3520599E+01 3.37429388258E-01 -8.57552572384E-02 1.85481305966E-02
|
|
1.6568385E+01 1.07769089705E-01 3.26452976375E-01 -1.36071424110E-01
|
|
8.0815299E+00 6.90992666193E-03 5.32899509413E-01 -2.24489648538E-01
|
|
3.8806549E+00 1.04830303066E-03 2.58717485296E-01 2.48717727732E-02
|
|
1.6956350E+00 -2.91528511800E-04 2.81539592662E-02 4.46760974237E-01
|
|
6.9524060E-01 1.44438125523E-04 -3.45835750737E-04 5.04647710036E-01
|
|
2.5357650E-01 -9.15591881150E-05 3.48405644350E-04 2.01944248842E-01
|
|
1.5026778E-01 4.79277283155E-05 -1.70539160669E-04 7.03053474547E-03
|
|
Tl d
|
|
6.9524060E-01 1.00000000000E+00
|
|
Tl d
|
|
2.5357650E-01 1.00000000000E+00
|
|
Tl d
|
|
1.5026778E-01 1.00000000000E+00
|
|
Tl d
|
|
4.1035648E-02 1.00000000000E+00
|
|
Tl f
|
|
4.8999559E+02 2.04026586507E-03
|
|
1.6633197E+02 1.72279943474E-02
|
|
6.9980085E+01 7.52189482022E-02
|
|
3.2175090E+01 2.04886711882E-01
|
|
1.5417577E+01 3.47062910027E-01
|
|
7.3699578E+00 3.77926215146E-01
|
|
3.4086613E+00 2.40506486713E-01
|
|
1.4138469E+00 6.36777165407E-02
|
|
Tl f
|
|
1.4138469E+00 1.00000000000E+00
|
|
Tl f
|
|
4.5262943E-01 1.00000000000E+00
|
|
end
|
|
basis "Pb_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Pb s
|
|
5.7879047E+07 6.52741623523E-04 -2.61315011249E-04 1.25968882755E-04 6.35982687895E-05 -2.85304080526E-05 -9.58685996610E-06
|
|
1.4727786E+07 1.48731118413E-03 -5.96581928248E-04 2.87730265563E-04 1.45140566467E-04 -6.51172962423E-05 -2.18733174162E-05
|
|
4.6698079E+06 2.86747498260E-03 -1.15216605408E-03 5.55649037687E-04 2.80711243908E-04 -1.25925838788E-04 -4.23215199833E-05
|
|
1.6059372E+06 5.22917875179E-03 -2.11109321531E-03 1.01935699846E-03 5.14088672388E-04 -2.30679731590E-04 -7.74755127022E-05
|
|
5.8984778E+05 9.39496492965E-03 -3.81529213841E-03 1.84303514782E-03 9.31808416772E-04 -4.18019852449E-04 -1.40512175326E-04
|
|
2.2691267E+05 1.68053380058E-02 -6.90018850498E-03 3.34251151091E-03 1.68615664499E-03 -7.56845567304E-04 -2.54159313734E-04
|
|
9.1063105E+04 3.03038818913E-02 -1.26177313566E-02 6.12244819999E-03 3.09935660801E-03 -1.39031940588E-03 -4.67328148974E-04
|
|
3.7920869E+04 5.52484881147E-02 -2.35295012737E-02 1.14801064085E-02 5.79921473392E-03 -2.60624554290E-03 -8.75472072744E-04
|
|
1.6339134E+04 1.00615186469E-01 -4.42128673194E-02 2.16576869616E-02 1.09952552876E-02 -4.93301738875E-03 -1.65820226356E-03
|
|
7.2625289E+03 1.75519468079E-01 -8.15982949681E-02 4.04615663825E-02 2.04820005277E-02 -9.21319739861E-03 -3.09496813103E-03
|
|
3.3216985E+03 2.69206683875E-01 -1.37439667450E-01 6.91786535260E-02 3.54477047965E-02 -1.59245898743E-02 -5.35478150309E-03
|
|
1.5596475E+03 3.08144643374E-01 -1.83719214036E-01 9.59584756373E-02 4.90072156886E-02 -2.21492942869E-02 -7.44296585062E-03
|
|
7.4863789E+02 1.99687280545E-01 -1.02943602363E-01 5.05367958635E-02 2.64821718337E-02 -1.17790078122E-02 -3.97143296588E-03
|
|
3.5261328E+02 4.23407203750E-02 2.53908942655E-01 -1.95647841029E-01 -1.13223240606E-01 5.19848365241E-02 1.75912068223E-02
|
|
1.7750467E+02 -2.28693636148E-03 5.56794063698E-01 -5.62003173248E-01 -3.36274065054E-01 1.58867458037E-01 5.37853725747E-02
|
|
9.1463274E+01 1.36596695792E-03 3.19553346436E-01 -3.17880043582E-01 -2.18536734764E-01 1.03901416271E-01 3.55090098454E-02
|
|
4.4710172E+01 -9.24911651053E-04 3.77241389107E-02 6.82549548085E-01 7.34669891795E-01 -3.93627529662E-01 -1.37174055607E-01
|
|
2.3527288E+01 4.67737811533E-04 -2.41966847566E-03 6.51752949049E-01 8.38511062405E-01 -4.91693856248E-01 -1.73459939403E-01
|
|
1.0721457E+01 -2.44330026715E-04 7.68085348372E-04 8.47320388521E-02 -7.06641332707E-01 6.16430957431E-01 2.33015507290E-01
|
|
5.5271506E+00 1.18033922670E-04 -4.60253597773E-04 -6.86693668136E-03 -8.28121959631E-01 9.47505748620E-01 3.94241330939E-01
|
|
2.0274627E+00 -4.54038389305E-05 1.50289374570E-04 2.05594360762E-03 -6.39682482891E-02 -8.05603116873E-01 -4.88330553733E-01
|
|
9.6204098E-01 1.94846836616E-05 -6.09091352776E-05 -9.39668204707E-04 9.58467544205E-03 -6.95270132056E-01 -5.00822291919E-01
|
|
2.3294403E-01 -5.11218865112E-06 1.59682230866E-05 2.03392598922E-04 -1.88927667507E-03 -2.82402244254E-02 7.28480505313E-01
|
|
8.6859886E-02 1.82318781817E-06 -6.20509025803E-06 -7.39203399862E-05 6.65337035851E-04 5.54620910072E-03 5.42047617508E-01
|
|
Pb s
|
|
9.6204098E-01 1.00000000000E+00
|
|
Pb s
|
|
8.6859886E-02 1.00000000000E+00
|
|
Pb s
|
|
2.5041970E-02 1.00000000000E+00
|
|
Pb p
|
|
1.4431585E+07 2.99922640827E-05 -1.53899927810E-05 7.69864603616E-06 -3.23542168700E-06 8.08364566148E-07
|
|
2.5074331E+06 1.04059296054E-04 -5.34868500003E-05 2.69429994249E-05 -1.12755858172E-05 2.82467193746E-06
|
|
5.6044425E+05 3.16243738796E-04 -1.63185349642E-04 8.16834986881E-05 -3.43535521266E-05 8.58153603339E-06
|
|
1.4637279E+05 9.24777900920E-04 -4.79517901425E-04 2.41981047179E-04 -1.01304098731E-04 2.53788594218E-05
|
|
4.3157909E+04 2.72680584036E-03 -1.42449786444E-03 7.15228681276E-04 -3.00969816040E-04 7.52023384041E-05
|
|
1.4152440E+04 8.34698051229E-03 -4.40117077226E-03 2.22800512530E-03 -9.33640979192E-04 2.33871695810E-04
|
|
5.1258744E+03 2.60269787730E-02 -1.39207641860E-02 7.03100920515E-03 -2.96250700383E-03 7.40527282809E-04
|
|
2.0302193E+03 7.68365731046E-02 -4.20816755753E-02 2.14950484646E-02 -9.02428887005E-03 2.26106632311E-03
|
|
8.6682091E+02 1.92110017538E-01 -1.09572014055E-01 5.61906174562E-02 -2.37792238078E-02 5.94611214352E-03
|
|
3.9214842E+02 3.51300930369E-01 -2.11600948660E-01 1.11068409796E-01 -4.68059086757E-02 1.17467147980E-02
|
|
1.8535635E+02 3.72131196695E-01 -2.06601199126E-01 1.02788814641E-01 -4.37339473295E-02 1.08819080596E-02
|
|
8.9519283E+01 1.57727409160E-01 1.63413114474E-01 -1.37005252961E-01 6.58630814842E-02 -1.65938442867E-02
|
|
4.4485764E+01 1.17750217168E-02 5.89027220429E-01 -5.02167839692E-01 2.32826043544E-01 -5.95908467032E-02
|
|
2.2422844E+01 1.63310559625E-03 3.50211357355E-01 -1.26929221397E-01 4.41840432121E-02 -9.67131674237E-03
|
|
1.0675176E+01 -9.73803368390E-04 4.13499175573E-02 6.74910503716E-01 -4.81054654934E-01 1.28205066344E-01
|
|
5.1917731E+00 4.02455168888E-04 -3.60963837559E-04 4.91799933755E-01 -2.93548472492E-01 7.99504747563E-02
|
|
2.0908307E+00 -1.58790991109E-04 2.10242664193E-04 4.44459490469E-02 6.78179035432E-01 -2.47808224890E-01
|
|
8.7171799E-01 6.41580304402E-05 -1.23921216515E-04 -2.81648535700E-03 5.41488868553E-01 -1.75950240314E-01
|
|
2.1674529E-01 -1.60812915379E-05 2.04888359483E-05 6.35395303343E-04 3.56902688016E-02 5.00601076161E-01
|
|
6.5825419E-02 5.49144136383E-06 -6.69744840736E-06 -2.22071448056E-04 -4.95896120397E-03 6.48026034221E-01
|
|
Pb p
|
|
8.7171799E-01 1.00000000000E+00
|
|
Pb p
|
|
6.5825419E-02 1.00000000000E+00
|
|
Pb p
|
|
1.6728072E-02 1.00000000000E+00
|
|
Pb d
|
|
8.4906900E+03 4.96345315268E-04 -2.61457786249E-04 8.92266612155E-05
|
|
2.2089035E+03 3.96609755976E-03 -2.11107730278E-03 7.29039470247E-04
|
|
7.8849257E+02 2.21088366018E-02 -1.18191282916E-02 4.05214571719E-03
|
|
3.2885432E+02 8.64220401028E-02 -4.71781751069E-02 1.63609539236E-02
|
|
1.5038962E+02 2.32527832792E-01 -1.28510145849E-01 4.43007037570E-02
|
|
7.2513235E+01 3.93002020169E-01 -2.12466672725E-01 7.38760305843E-02
|
|
3.6180561E+01 3.48975414616E-01 -1.04898738003E-01 2.69323939510E-02
|
|
1.7976202E+01 1.20601903792E-01 2.98388216337E-01 -1.31916408558E-01
|
|
8.8200864E+00 9.14702745214E-03 5.35234851658E-01 -2.38082583399E-01
|
|
4.2720364E+00 1.07819031550E-03 2.82236266565E-01 6.04102886317E-04
|
|
1.8890617E+00 -2.90820608035E-04 3.48084275886E-02 4.45674539709E-01
|
|
7.9200114E-01 1.50158205296E-04 -6.81043701180E-04 5.15639240877E-01
|
|
2.9683292E-01 -9.42823402969E-05 5.70528642704E-04 1.94517110304E-01
|
|
1.7545993E-01 4.84370411554E-05 -2.87388331613E-04 6.09577132474E-03
|
|
Pb d
|
|
7.9200114E-01 1.00000000000E+00
|
|
Pb d
|
|
2.9683292E-01 1.00000000000E+00
|
|
Pb d
|
|
1.7545993E-01 1.00000000000E+00
|
|
Pb d
|
|
5.5772624E-02 1.00000000000E+00
|
|
Pb f
|
|
5.2013845E+02 1.94298818413E-03
|
|
1.7651009E+02 1.65084257717E-02
|
|
7.4343014E+01 7.28790953761E-02
|
|
3.4240742E+01 2.00892666286E-01
|
|
1.6461026E+01 3.45021590213E-01
|
|
7.9077033E+00 3.79741458671E-01
|
|
3.6843352E+00 2.42733380355E-01
|
|
1.5478311E+00 6.35159795211E-02
|
|
Pb f
|
|
1.5478311E+00 1.00000000000E+00
|
|
Pb f
|
|
5.6040871E-01 1.00000000000E+00
|
|
end
|
|
basis "Bi_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Bi s
|
|
5.8022684E+07 6.90366694859E-04 -2.77715587205E-04 1.34082553029E-04 6.79044745036E-05 -3.08340272158E-05 -1.08479891031E-05
|
|
1.4819799E+07 1.56494331654E-03 -6.30771550114E-04 3.04683084310E-04 1.54184617629E-04 -7.00154592021E-05 -2.46235842864E-05
|
|
4.7223874E+06 2.99846172211E-03 -1.21068942027E-03 5.84793522403E-04 2.96339254322E-04 -1.34563056426E-04 -4.73511974871E-05
|
|
1.6321833E+06 5.43303714709E-03 -2.20421779106E-03 1.06594505416E-03 5.39328033143E-04 -2.44939980858E-04 -8.61283052052E-05
|
|
6.0232740E+05 9.70167348103E-03 -3.95955492515E-03 1.91578105777E-03 9.71540203697E-04 -4.41186170032E-04 -1.55276658113E-04
|
|
2.3262600E+05 1.72429705447E-02 -7.11603956778E-03 3.45237672578E-03 1.74727855142E-03 -7.93784052973E-04 -2.79079393346E-04
|
|
9.3657019E+04 3.08819457694E-02 -1.29264464802E-02 6.28250616991E-03 3.19011262367E-03 -1.44860002073E-03 -5.09833242924E-04
|
|
3.9098920E+04 5.58926988601E-02 -2.39331142597E-02 1.16957898817E-02 5.92759581200E-03 -2.69619887249E-03 -9.48211053750E-04
|
|
1.6878840E+04 1.01063435712E-01 -4.46525729427E-02 2.19102522525E-02 1.11576661085E-02 -5.06740749935E-03 -1.78356169230E-03
|
|
7.5127674E+03 1.75261896996E-01 -8.18697892975E-02 4.06616159621E-02 2.06517613160E-02 -9.40222608613E-03 -3.30677780480E-03
|
|
3.4393803E+03 2.67914003106E-01 -1.37206797153E-01 6.91595023093E-02 3.55438079862E-02 -1.61643715167E-02 -5.69141005451E-03
|
|
1.6158149E+03 3.06975920438E-01 -1.82773095027E-01 9.55251008554E-02 4.89422432571E-02 -2.23858606239E-02 -7.87519373936E-03
|
|
7.7585154E+02 2.00441675283E-01 -1.02682657511E-01 5.02778351080E-02 2.63744410673E-02 -1.18785951559E-02 -4.19570104265E-03
|
|
3.6612190E+02 4.33328210089E-02 2.50481657810E-01 -1.93542167361E-01 -1.12370043845E-01 5.22622352757E-02 1.85275060993E-02
|
|
1.8440048E+02 -2.21364602845E-03 5.54665502463E-01 -5.59041856291E-01 -3.35682176238E-01 1.60536984678E-01 5.69143896622E-02
|
|
9.5065117E+01 1.36105530118E-03 3.23117699332E-01 -3.23541769974E-01 -2.22408621105E-01 1.07197253843E-01 3.84035623793E-02
|
|
4.6466268E+01 -9.31656230536E-04 3.90413323164E-02 6.75134533432E-01 7.28658158598E-01 -3.95993914255E-01 -1.44766669819E-01
|
|
2.4477290E+01 4.74808727796E-04 -2.58046945652E-03 6.57366718199E-01 8.50111227873E-01 -5.05442357876E-01 -1.87042081012E-01
|
|
1.1190161E+01 -2.52553182166E-04 8.47331892800E-04 8.74368151981E-02 -6.95044828169E-01 6.16756493409E-01 2.45156906924E-01
|
|
5.7978488E+00 1.24078967232E-04 -5.04294302406E-04 -7.20999742423E-03 -8.38737955057E-01 9.76531131285E-01 4.29030963854E-01
|
|
2.1587077E+00 -4.92349610724E-05 1.70564143648E-04 2.20599904158E-03 -6.77674859740E-02 -7.97284397667E-01 -5.15279815393E-01
|
|
1.0422614E+00 2.16223051599E-05 -7.11364035556E-05 -1.02473591338E-03 1.02452488415E-02 -7.14812884549E-01 -5.46769986520E-01
|
|
2.6590866E-01 -5.73930438779E-06 1.87430453257E-05 2.25862524515E-04 -2.01112262455E-03 -2.98805275104E-02 7.62746227506E-01
|
|
1.0073440E-01 2.00060528131E-06 -7.14179047236E-06 -7.95855310374E-05 6.95564366657E-04 5.52983191223E-03 5.34570930533E-01
|
|
Bi s
|
|
1.0422614E+00 1.00000000000E+00
|
|
Bi s
|
|
1.0073440E-01 1.00000000000E+00
|
|
Bi s
|
|
3.0028180E-02 1.00000000000E+00
|
|
Bi p
|
|
1.5267851E+07 2.99125130819E-05 -1.53864424709E-05 7.72806279585E-06 -3.30296265831E-06 9.08039814748E-07
|
|
2.6863694E+06 1.03620716838E-04 -5.33726741125E-05 2.69937439299E-05 -1.14940126296E-05 3.17054034784E-06
|
|
6.0456060E+05 3.12985752425E-04 -1.61893250368E-04 8.13649776099E-05 -3.47992258852E-05 9.56458498522E-06
|
|
1.5848335E+05 9.08364895392E-04 -4.71936356196E-04 2.39118440522E-04 -1.01852401708E-04 2.80962934323E-05
|
|
4.6785870E+04 2.65323095365E-03 -1.38921253626E-03 7.00281926432E-04 -2.99684340949E-04 8.23942177149E-05
|
|
1.5325077E+04 8.03643539731E-03 -4.24508226827E-03 2.15776300420E-03 -9.19941092076E-04 2.53728390701E-04
|
|
5.5345524E+03 2.48689441587E-02 -1.33277241532E-02 6.75738919882E-03 -2.89567898653E-03 7.96492617327E-04
|
|
2.1842431E+03 7.33787892958E-02 -4.02198574435E-02 2.06245632088E-02 -8.80928114214E-03 2.43026118125E-03
|
|
9.2942393E+02 1.84929126083E-01 -1.05509872203E-01 5.42931066930E-02 -2.33650956033E-02 6.42904920734E-03
|
|
4.1932007E+02 3.44463827231E-01 -2.07230854716E-01 1.09154184800E-01 -4.68066203924E-02 1.29368068380E-02
|
|
1.9785121E+02 3.77155040555E-01 -2.14002728151E-01 1.07754131087E-01 -4.66388537694E-02 1.27649164652E-02
|
|
9.5696786E+01 1.69303162091E-01 1.37527533665E-01 -1.19325917479E-01 5.87604319145E-02 -1.62650210894E-02
|
|
4.7435630E+01 1.49789863345E-02 5.81866752549E-01 -4.97343592294E-01 2.35104345538E-01 -6.64118983429E-02
|
|
2.3929631E+01 1.43036461032E-03 3.72112207854E-01 -1.63335576390E-01 6.42185406428E-02 -1.61049173957E-02
|
|
1.1351604E+01 -8.71852507420E-04 4.80761765204E-02 6.60035443740E-01 -4.80026230876E-01 1.41083242995E-01
|
|
5.5346123E+00 3.61670870522E-04 -9.02162768046E-04 5.14677659180E-01 -3.23714334871E-01 9.85886568672E-02
|
|
2.2410872E+00 -1.48170980776E-04 4.16684026784E-04 4.98243634947E-02 6.71988088455E-01 -2.77846612327E-01
|
|
9.5317500E-01 6.25364422943E-05 -2.05796261979E-04 -3.42208610605E-03 5.53511462265E-01 -1.99130850675E-01
|
|
2.4829310E-01 -1.61111273460E-05 4.23042635185E-05 7.72856742802E-04 3.72918587635E-02 5.47213893332E-01
|
|
7.7915822E-02 5.46370809189E-06 -1.37298899042E-05 -2.72926985134E-04 -4.75306720383E-03 6.10686068185E-01
|
|
Bi p
|
|
9.5317500E-01 1.00000000000E+00
|
|
Bi p
|
|
7.7915822E-02 1.00000000000E+00
|
|
Bi p
|
|
2.1317209E-02 1.00000000000E+00
|
|
Bi d
|
|
9.1556731E+03 4.67186121716E-04 -2.47801029043E-04 8.79537024176E-05
|
|
2.3714380E+03 3.70502633964E-03 -1.98395893288E-03 7.12485603100E-04
|
|
8.4391026E+02 2.07061192862E-02 -1.11410732751E-02 3.97248338522E-03
|
|
3.5138597E+02 8.16904467253E-02 -4.48364018997E-02 1.61688890427E-02
|
|
1.6056662E+02 2.23376592995E-01 -1.24291526071E-01 4.45729328875E-02
|
|
7.7448462E+01 3.86832574964E-01 -2.11252361831E-01 7.64350456109E-02
|
|
3.8688714E+01 3.57525775830E-01 -1.19348632072E-01 3.39231561462E-02
|
|
1.9301217E+01 1.31395037984E-01 2.75820951217E-01 -1.28614521282E-01
|
|
9.5137428E+00 1.13100881318E-02 5.35827611320E-01 -2.49646932942E-01
|
|
4.6382853E+00 1.08466105743E-03 3.00553152548E-01 -1.89112439814E-02
|
|
2.0735526E+00 -2.81166727438E-04 4.04775492134E-02 4.46062267476E-01
|
|
8.8573771E-01 1.50763047562E-04 -9.12937329028E-04 5.23974051477E-01
|
|
3.3861777E-01 -9.53482013800E-05 7.33310551612E-04 1.87621819249E-01
|
|
2.0223207E-01 4.89853773514E-05 -3.78186572989E-04 5.41783794323E-03
|
|
Bi d
|
|
8.8573771E-01 1.00000000000E+00
|
|
Bi d
|
|
3.3861777E-01 1.00000000000E+00
|
|
Bi d
|
|
2.0223207E-01 1.00000000000E+00
|
|
Bi d
|
|
6.9683454E-02 1.00000000000E+00
|
|
Bi f
|
|
5.5102305E+02 1.85582893880E-03
|
|
1.8692436E+02 1.58563728547E-02
|
|
7.8801541E+01 7.07325313289E-02
|
|
3.6351986E+01 1.97163659183E-01
|
|
1.7527887E+01 3.43038084609E-01
|
|
8.4583618E+00 3.81425597593E-01
|
|
3.9675228E+00 2.44855987720E-01
|
|
1.6865442E+00 6.34371589987E-02
|
|
Bi f
|
|
1.6865442E+00 1.00000000000E+00
|
|
Bi f
|
|
6.6730197E-01 1.00000000000E+00
|
|
end
|
|
basis "Po_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
Po s
|
|
5.8309927E+07 7.29271195439E-04 -2.94796693028E-04 1.42544912465E-04 7.24103932706E-05 -3.32670776106E-05 -1.21433268498E-05
|
|
1.4943068E+07 1.64502352927E-03 -6.66293151360E-04 3.22320212354E-04 1.63621923264E-04 -7.51725283733E-05 -2.74286287644E-05
|
|
4.7831618E+06 3.13317175539E-03 -1.27131156742E-03 6.15020925767E-04 3.12597466896E-04 -1.43619496911E-04 -5.24364728930E-05
|
|
1.6607700E+06 5.64212272683E-03 -2.30040843712E-03 1.11411956174E-03 5.65491897245E-04 -2.59830594548E-04 -9.47880655936E-05
|
|
6.1553104E+05 1.00157621278E-02 -4.10830897034E-03 1.99085817210E-03 1.01265088189E-03 -4.65285324780E-04 -1.69913998977E-04
|
|
2.3857506E+05 1.76913971813E-02 -7.33855467535E-03 3.56568388817E-03 1.81040256235E-03 -8.32089165823E-04 -3.03505444100E-04
|
|
9.6330174E+04 3.14776080007E-02 -1.32457289417E-02 6.44798567009E-03 3.28402343073E-03 -1.50887891542E-03 -5.51018077504E-04
|
|
4.0303817E+04 5.65696296875E-02 -2.43550226583E-02 1.19206304626E-02 6.06099477437E-03 -2.78912838574E-03 -1.01763249029E-03
|
|
1.7427602E+04 1.01577160777E-01 -4.51262487786E-02 2.21796187209E-02 1.13291001255E-02 -5.20618226228E-03 -1.90133860373E-03
|
|
7.7659998E+03 1.75123063659E-01 -8.22037248718E-02 4.08917918485E-02 2.08363810999E-02 -9.59748489417E-03 -3.50188523525E-03
|
|
3.5580285E+03 2.66762745413E-01 -1.37059977377E-01 6.91824797349E-02 3.56605052602E-02 -1.64096127547E-02 -5.99531445296E-03
|
|
1.6722965E+03 3.05798169892E-01 -1.81854837358E-01 9.51025338966E-02 4.88780083107E-02 -2.26168807256E-02 -8.25371995460E-03
|
|
8.0318911E+02 2.00960751310E-01 -1.02119336527E-01 4.98369034934E-02 2.61695213265E-02 -1.19253275631E-02 -4.37375962374E-03
|
|
3.7969490E+02 4.42035335948E-02 2.47797933345E-01 -1.92042437326E-01 -1.11864071878E-01 5.26733801500E-02 1.93877530836E-02
|
|
1.9131746E+02 -2.13494995555E-03 5.52628174614E-01 -5.56418613214E-01 -3.35290323275E-01 1.62274482386E-01 5.96932851244E-02
|
|
9.8676878E+01 1.35144663711E-03 3.25947477109E-01 -3.27940398694E-01 -2.25494052783E-01 1.10083973500E-01 4.09763735520E-02
|
|
4.8245567E+01 -9.35845267029E-04 4.01724742896E-02 6.68552872444E-01 7.23749783745E-01 -3.98733346434E-01 -1.51549461070E-01
|
|
2.5440911E+01 4.80077882987E-04 -2.71018571112E-03 6.62110878134E-01 8.60340139822E-01 -5.18587407219E-01 -1.99426828523E-01
|
|
1.1667246E+01 -2.59740579353E-04 9.15049080856E-04 8.99274348651E-02 -6.84706754547E-01 6.18161270921E-01 2.55907609757E-01
|
|
6.0742840E+00 1.29598149588E-04 -5.43589642903E-04 -7.53365070613E-03 -8.48217496882E-01 1.00411288873E+00 4.61559150406E-01
|
|
2.2923081E+00 -5.29012115922E-05 1.89741805420E-04 2.34969702905E-03 -7.13862854410E-02 -7.91527035594E-01 -5.40316092534E-01
|
|
1.1247044E+00 2.37015489129E-05 -8.10465731407E-05 -1.10738247152E-03 1.08872863420E-02 -7.31874529084E-01 -5.87575671811E-01
|
|
2.9979416E-01 -6.32795499840E-06 2.13536560392E-05 2.47077572538E-04 -2.11529176464E-03 -3.13224048990E-02 7.91219990779E-01
|
|
1.1492650E-01 2.15658483435E-06 -7.98967506555E-06 -8.43864849810E-05 7.19769975003E-04 5.46316226368E-03 5.30825989062E-01
|
|
Po s
|
|
1.1247044E+00 1.00000000000E+00
|
|
Po s
|
|
1.1492650E-01 1.00000000000E+00
|
|
Po s
|
|
3.4735952E-02 1.00000000000E+00
|
|
Po p
|
|
1.6094731E+07 2.99385834651E-05 -1.54365498575E-05 7.78442646349E-06 -3.38109022062E-06 9.98654843674E-07
|
|
2.8651675E+06 1.03576844421E-04 -5.34627399827E-05 2.71455680597E-05 -1.17501747545E-05 3.48354547692E-06
|
|
6.4891394E+05 3.11105157643E-04 -1.61300232231E-04 8.13938536098E-05 -3.53757276886E-05 1.04460554803E-05
|
|
1.7070019E+05 8.96678936572E-04 -4.66801629012E-04 2.37449626794E-04 -1.02817085958E-04 3.04830625185E-05
|
|
5.0450487E+04 2.59665900753E-03 -1.36263784355E-03 6.89608136185E-04 -2.99908197720E-04 8.85898367876E-05
|
|
1.6508642E+04 7.78809828524E-03 -4.12159916959E-03 2.10334245698E-03 -9.11568139726E-04 2.70211205480E-04
|
|
5.9457148E+03 2.39218467277E-02 -1.28459257312E-02 6.53824616296E-03 -2.84734944839E-03 8.41494433859E-04
|
|
2.3384165E+03 7.05010467876E-02 -3.86821323463E-02 1.99124762111E-02 -8.64562445853E-03 2.56339474212E-03
|
|
9.9171977E+02 1.78828938455E-01 -1.02086397961E-01 5.27157774513E-02 -2.30537962582E-02 6.81567316763E-03
|
|
4.4620759E+02 3.38341897295E-01 -2.03376385753E-01 1.07490348374E-01 -4.68598213059E-02 1.39208099284E-02
|
|
2.1014718E+02 3.81010521601E-01 -2.19685914999E-01 1.11694815328E-01 -4.91436164122E-02 1.44542888723E-02
|
|
1.0171539E+02 1.79531982316E-01 1.15990860267E-01 -1.04834574724E-01 5.29080993999E-02 -1.57272349719E-02
|
|
5.0283133E+01 1.80343260067E-02 5.74720215091E-01 -4.92551173749E-01 2.37106216445E-01 -7.20966630272E-02
|
|
2.5367947E+01 1.23711562274E-03 3.90304766753E-01 -1.92760924772E-01 8.11243851051E-02 -2.23532548015E-02
|
|
1.2001454E+01 -7.72183257256E-04 5.40282104092E-02 6.46738169046E-01 -4.80265384313E-01 1.52183377687E-01
|
|
5.8677985E+00 3.20836709388E-04 -1.38527272721E-03 5.33016678911E-01 -3.49169459300E-01 1.15419044167E-01
|
|
2.3899504E+00 -1.36666868562E-04 6.10858363423E-04 5.46329436788E-02 6.67820251013E-01 -3.03789284363E-01
|
|
1.0360252E+00 6.02550498913E-05 -2.87274315677E-04 -4.00491847079E-03 5.62541091502E-01 -2.19618845425E-01
|
|
2.8231375E-01 -1.58433553441E-05 6.49006834797E-05 9.03058997808E-04 3.88620702942E-02 5.79585166022E-01
|
|
9.0411358E-02 5.26901219365E-06 -2.06469086178E-05 -3.19123127348E-04 -4.40871085110E-03 5.87586616417E-01
|
|
Po p
|
|
1.0360252E+00 1.00000000000E+00
|
|
Po p
|
|
9.0411358E-02 1.00000000000E+00
|
|
Po p
|
|
2.5607296E-02 1.00000000000E+00
|
|
Po d
|
|
9.8151605E+03 4.44149366028E-04 -2.37168530440E-04 8.71465511372E-05
|
|
2.5318633E+03 3.49627921930E-03 -1.88326663375E-03 6.99986233219E-04
|
|
8.9834951E+02 1.95713309617E-02 -1.05976788983E-02 3.91164811397E-03
|
|
3.7343320E+02 7.78143981549E-02 -4.29410691866E-02 1.60270781270E-02
|
|
1.7049312E+02 2.15695323604E-01 -1.20804461034E-01 4.48572944675E-02
|
|
8.2252380E+01 3.81246422722E-01 -2.10090699505E-01 7.87122612526E-02
|
|
4.1125487E+01 3.64245469187E-01 -1.30982337635E-01 4.00418230029E-02
|
|
2.0586094E+01 1.40858868699E-01 2.56744832413E-01 -1.25717269619E-01
|
|
1.0185372E+01 1.34172027725E-02 5.35521080501E-01 -2.59876185384E-01
|
|
4.9924674E+00 1.07940630300E-03 3.15602886514E-01 -3.55510435586E-02
|
|
2.2540529E+00 -2.65795126993E-04 4.54638651088E-02 4.47336835809E-01
|
|
9.7833425E-01 1.47636247042E-04 -1.07987955389E-03 5.30632830409E-01
|
|
3.7974903E-01 -9.41914587352E-05 8.56220734720E-04 1.81411257063E-01
|
|
2.2948325E-01 4.86820698738E-05 -4.51649534694E-04 4.91950314700E-03
|
|
Po d
|
|
9.7833425E-01 1.00000000000E+00
|
|
Po d
|
|
3.7974903E-01 1.00000000000E+00
|
|
Po d
|
|
2.2948325E-01 1.00000000000E+00
|
|
Po d
|
|
9.0407004E-02 1.00000000000E+00
|
|
Po f
|
|
5.8261287E+02 1.77769916346E-03
|
|
1.9756108E+02 1.52657127164E-02
|
|
8.3349358E+01 6.87662562312E-02
|
|
3.8505687E+01 1.93694155690E-01
|
|
1.8616521E+01 3.41131408541E-01
|
|
9.0210323E+00 3.82984202268E-01
|
|
4.2576508E+00 2.46863480315E-01
|
|
1.8295243E+00 6.33994877271E-02
|
|
Po f
|
|
1.8295243E+00 1.00000000000E+00
|
|
Po f
|
|
7.7352607E-01 1.00000000000E+00
|
|
end
|
|
basis "At_dyall_relpcapvdz_fi_sf_fw" SPHERICAL
|
|
At s
|
|
5.8424409E+07 7.71562361740E-04 -3.13424863057E-04 1.51776472739E-04 7.73310122984E-05 -3.59290134856E-05 -1.35202091256E-05
|
|
1.5020934E+07 1.73197818102E-03 -7.04972794417E-04 3.41527962884E-04 1.73905266039E-04 -8.07972554985E-05 -3.03905435543E-05
|
|
4.8296548E+06 3.27904041401E-03 -1.33711144092E-03 6.47826882765E-04 3.30250157164E-04 -1.53446045409E-04 -5.77567980102E-05
|
|
1.6847653E+06 5.86773958951E-03 -2.40439482243E-03 1.16618103778E-03 5.93753838766E-04 -2.75887016420E-04 -1.03747971796E-04
|
|
6.2725022E+05 1.03539818744E-02 -4.26865288661E-03 2.07172786588E-03 1.05690997510E-03 -4.91120244074E-04 -1.84899972764E-04
|
|
2.4404234E+05 1.81747963111E-02 -7.57822766881E-03 3.68757437628E-03 1.87814943544E-03 -8.72940430669E-04 -3.28215631316E-04
|
|
9.8846917E+04 3.21248325832E-02 -1.35907642591E-02 6.62636070926E-03 3.38492131450E-03 -1.57287005393E-03 -5.92175878009E-04
|
|
4.1458028E+04 5.73237830755E-02 -2.48162330616E-02 1.21651105469E-02 6.20476879144E-03 -2.88740785038E-03 -1.08594062228E-03
|
|
1.7960108E+04 1.02205234857E-01 -4.56593780739E-02 2.24786258538E-02 1.15162105356E-02 -5.35222439921E-03 -2.01524116940E-03
|
|
8.0141080E+03 1.75132171597E-01 -8.26216118404E-02 4.11637772486E-02 2.10418836310E-02 -9.80145529044E-03 -3.68646932158E-03
|
|
3.6751153E+03 2.65722040676E-01 -1.36996337695E-01 6.92472894041E-02 3.57981060819E-02 -1.66598613274E-02 -6.27559513132E-03
|
|
1.7283371E+03 3.04515321191E-01 -1.80915740599E-01 9.46672572668E-02 4.88019189936E-02 -2.28353245488E-02 -8.58918212362E-03
|
|
8.3043748E+02 2.01165225192E-01 -1.01187325058E-01 4.91735497486E-02 2.58455185450E-02 -1.19068214732E-02 -4.50595790173E-03
|
|
3.9327607E+02 4.49320549308E-02 2.45859259379E-01 -1.91147711350E-01 -1.11709081265E-01 5.32237383760E-02 2.02104802090E-02
|
|
1.9824109E+02 -2.05191960370E-03 5.50648711480E-01 -5.54097165587E-01 -3.35075261933E-01 1.64062241240E-01 6.22162086667E-02
|
|
1.0229702E+02 1.33697373492E-03 3.28064282131E-01 -3.31132970448E-01 -2.27821516104E-01 1.12557379999E-01 4.32564234365E-02
|
|
5.0047987E+01 -9.37242959124E-04 4.11241752581E-02 6.62769751796E-01 7.19886491186E-01 -4.01821324802E-01 -1.57767572478E-01
|
|
2.6418236E+01 4.83352438852E-04 -2.81073946235E-03 6.66049044218E-01 8.69289077198E-01 -5.31105100829E-01 -2.10852637494E-01
|
|
1.2152600E+01 -2.65729023509E-04 9.71365200823E-04 9.22019428320E-02 -6.75600122570E-01 6.20617202356E-01 2.65777760705E-01
|
|
6.3563670E+00 1.34465911869E-04 -5.77859495242E-04 -7.83717230052E-03 -8.56628753787E-01 1.03019435586E+00 4.92180906585E-01
|
|
2.4279895E+00 -5.63234822969E-05 2.07496978915E-04 2.48599104776E-03 -7.48065130267E-02 -7.88296574220E-01 -5.64433501783E-01
|
|
1.2090939E+00 2.56813042985E-05 -9.04496413609E-05 -1.18710811512E-03 1.15157153118E-02 -7.46452989548E-01 -6.23861514749E-01
|
|
3.3458672E-01 -6.87241191895E-06 2.37578901813E-05 2.67145332348E-04 -2.20668560654E-03 -3.25792456556E-02 8.16094948167E-01
|
|
1.2947162E-01 2.29166469460E-06 -8.74392230850E-06 -8.84710551625E-05 7.40241087355E-04 5.36155778867E-03 5.28930535280E-01
|
|
At s
|
|
1.2090939E+00 1.00000000000E+00
|
|
At s
|
|
1.2947162E-01 1.00000000000E+00
|
|
At s
|
|
3.9268263E-02 1.00000000000E+00
|
|
At p
|
|
1.6858098E+07 3.01133467769E-05 -1.55628845773E-05 7.87925012096E-06 -3.47518742470E-06 1.08611746696E-06
|
|
3.0353119E+06 1.04077771968E-04 -5.38362958359E-05 2.74407826718E-05 -1.20636460245E-05 3.78541848709E-06
|
|
6.9174566E+05 3.10986660498E-04 -1.61612338324E-04 8.18760537902E-05 -3.61347115309E-05 1.12903957101E-05
|
|
1.8259603E+05 8.90633706566E-04 -4.64608741025E-04 2.37248702856E-04 -1.04336099501E-04 3.27405000406E-05
|
|
5.4034684E+04 2.55900732028E-03 -1.34585899905E-03 6.83791810910E-04 -3.01975679506E-04 9.43878317493E-05
|
|
1.7667826E+04 7.60557555099E-03 -4.03284745498E-03 2.06608809772E-03 -9.09409626613E-04 2.85313896484E-04
|
|
6.3477461E+03 2.31927420801E-02 -1.24799655190E-02 6.37643348782E-03 -2.81987095423E-03 8.81866535873E-04
|
|
2.4885643E+03 6.82268791332E-02 -3.74820823863E-02 1.93682254782E-02 -8.54061712851E-03 2.68014418157E-03
|
|
1.0520744E+03 1.73905948642E-01 -9.93586492213E-02 5.14902433545E-02 -2.28655558996E-02 7.15358273283E-03
|
|
4.7211751E+02 3.33198440161E-01 -2.00206180960E-01 1.06175849269E-01 -4.70122504563E-02 1.47824677589E-02
|
|
2.2192763E+02 3.83868662623E-01 -2.23894361538E-01 1.14735847672E-01 -5.12777634030E-02 1.59635453131E-02
|
|
1.0742120E+02 1.88055303557E-01 9.90414597104E-02 -9.36129674676E-02 4.84229212558E-02 -1.52300463780E-02
|
|
5.2969022E+01 2.07187280629E-02 5.68378396774E-01 -4.88621563913E-01 2.39235475410E-01 -7.70944724276E-02
|
|
2.6715273E+01 1.07254843969E-03 4.04514601396E-01 -2.15275950599E-01 9.47740056554E-02 -2.79851004244E-02
|
|
1.2615512E+01 -6.85266901303E-04 5.89376696968E-02 6.36099542621E-01 -4.82578704090E-01 1.62418841272E-01
|
|
6.1868622E+00 2.84816610124E-04 -1.79977178250E-03 5.46694925617E-01 -3.69514899052E-01 1.30295186527E-01
|
|
2.5347171E+00 -1.26012009765E-04 7.83473970304E-04 5.86074347014E-02 6.66853946718E-01 -3.28065946425E-01
|
|
1.1183934E+00 5.79166737482E-05 -3.63723610868E-04 -4.53786748612E-03 5.67857343498E-01 -2.36337712967E-01
|
|
3.1726392E-01 -1.54657118164E-05 8.67591208660E-05 1.01777095361E-03 4.00820677464E-02 6.05445495655E-01
|
|
1.0310242E-01 5.01581557647E-06 -2.69237055480E-05 -3.59250296103E-04 -3.98385696355E-03 5.70625944159E-01
|
|
At p
|
|
1.1183934E+00 1.00000000000E+00
|
|
At p
|
|
1.0310242E-01 1.00000000000E+00
|
|
At p
|
|
2.9747816E-02 1.00000000000E+00
|
|
At d
|
|
1.0478646E+04 4.25208036288E-04 -2.28541238448E-04 8.66092975382E-05
|
|
2.6925664E+03 3.32270606798E-03 -1.80020000146E-03 6.89887395388E-04
|
|
9.5264445E+02 1.86176580489E-02 -1.01443117700E-02 3.86143291337E-03
|
|
3.9534229E+02 7.45202844553E-02 -4.13458083158E-02 1.59110240455E-02
|
|
1.8032916E+02 2.09029926809E-01 -1.17814070191E-01 4.51251342560E-02
|
|
8.7003427E+01 3.76100943197E-01 -2.08985825163E-01 8.07615531572E-02
|
|
4.3531517E+01 3.69722251501E-01 -1.40729055970E-01 4.55454955115E-02
|
|
2.1852445E+01 1.49366919380E-01 2.40112043895E-01 -1.23030498202E-01
|
|
1.0846574E+01 1.54788304257E-02 5.34695182297E-01 -2.69115498149E-01
|
|
5.3410686E+00 1.06817354885E-03 3.28396453227E-01 -5.02321258036E-02
|
|
2.4330765E+00 -2.46492460476E-04 4.99355458756E-02 4.49182436017E-01
|
|
1.0707747E+00 1.41741703881E-04 -1.20312253002E-03 5.36110131648E-01
|
|
4.2066819E-01 -9.10929381287E-05 9.50005373856E-04 1.75862096600E-01
|
|
2.5699282E-01 4.74996125076E-05 -5.12077647249E-04 4.54426636477E-03
|
|
At d
|
|
1.0707747E+00 1.00000000000E+00
|
|
At d
|
|
4.2066819E-01 1.00000000000E+00
|
|
At d
|
|
2.5699282E-01 1.00000000000E+00
|
|
At d
|
|
1.0938918E-01 1.00000000000E+00
|
|
At f
|
|
6.1490293E+02 1.70743311815E-03
|
|
2.0841720E+02 1.47292860473E-02
|
|
8.7984805E+01 6.69618478472E-02
|
|
4.0700851E+01 1.90465846197E-01
|
|
1.9726322E+01 3.39308305322E-01
|
|
9.5953321E+00 3.84427522180E-01
|
|
4.5544477E+00 2.48758121051E-01
|
|
1.9765264E+00 6.33834569474E-02
|
|
At f
|
|
1.9765264E+00 1.00000000000E+00
|
|
At f
|
|
8.7819427E-01 1.00000000000E+00
|
|
end
|