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1027 lines
76 KiB
Text
1027 lines
76 KiB
Text
# $Id$
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basis "Ga_dyall_nrpvdz(fi)" SPHERICAL
|
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Ga s
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8.3916211E+05 1.03495115075E-04 -3.20139719090E-05 1.22362508284E-05 -2.84907859364E-06
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1.2664579E+05 8.00148524912E-04 -2.48990312530E-04 9.46843834598E-05 -2.20067439037E-05
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2.8918522E+04 4.17499375451E-03 -1.29300326432E-03 4.95595547730E-04 -1.15495286771E-04
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8.2057665E+03 1.72399428604E-02 -5.44489783989E-03 2.06845220544E-03 -4.80425766692E-04
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2.6797064E+03 5.91828058900E-02 -1.89458490075E-02 7.31590651816E-03 -1.70766560077E-03
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9.6774259E+02 1.64562338449E-01 -5.74236397622E-02 2.19883700509E-02 -5.10813353101E-03
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3.7737502E+02 3.36340109356E-01 -1.34490385661E-01 5.38367129487E-02 -1.26431139902E-02
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1.5679500E+02 3.89933559560E-01 -2.30095129078E-01 9.28010596470E-02 -2.16410958612E-02
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6.8595753E+01 1.67021905297E-01 -8.71763473973E-02 4.49759504244E-02 -1.11445230787E-02
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2.5208289E+01 1.08360035205E-02 5.43362790908E-01 -3.43185540625E-01 8.61601075828E-02
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1.0833506E+01 -1.09639042363E-03 5.74387537701E-01 -4.83785904743E-01 1.24294652934E-01
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3.2488101E+00 2.71635665813E-04 5.65216349478E-02 6.19950496455E-01 -1.96722767767E-01
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1.3032191E+00 -1.42006267419E-04 -8.53878831358E-03 6.48384169831E-01 -3.50292700976E-01
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1.9355777E-01 3.20409985253E-05 1.95949467162E-03 2.48384290259E-02 6.36832344348E-01
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7.0596008E-02 -1.47442435246E-05 -8.87852123264E-04 -8.11912350977E-03 5.14523972701E-01
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Ga s
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7.0596008E-02 1.00000000000E+00
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Ga p
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3.2714219E+03 1.50771612901E-03 -5.73375892183E-04 9.49925717509E-05
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7.7535966E+02 1.26024283488E-02 -4.81154545767E-03 7.83618627031E-04
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2.4993491E+02 6.27244126659E-02 -2.45791498798E-02 4.08932569627E-03
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9.4018119E+01 2.04930301702E-01 -8.35290066265E-02 1.36519723597E-02
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3.8524277E+01 4.07729835983E-01 -1.79218806276E-01 3.04658027470E-02
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1.6545810E+01 3.93492359474E-01 -1.60485819317E-01 2.48264381531E-02
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6.8664206E+00 1.05111967633E-01 2.29448451004E-01 -4.17829238250E-02
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2.8641240E+00 -4.09421818043E-04 5.82518831551E-01 -1.27939467312E-01
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1.1169753E+00 2.06242864206E-03 3.41563442311E-01 -5.19760660442E-02
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2.2470133E-01 -3.16328963154E-04 1.79808675584E-02 4.51690752067E-01
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6.2393238E-02 1.14411800132E-04 -3.37087305737E-03 6.70185417138E-01
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Ga p
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6.2393238E-02 1.00000000000E+00
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Ga d
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1.0390634E+02 1.14734821085E-02
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3.0365848E+01 7.35768648388E-02
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1.0870176E+01 2.35298693846E-01
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4.1537816E+00 4.02370398741E-01
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1.5338298E+00 4.10530853139E-01
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5.1086317E-01 1.96652998961E-01
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1.8824906E-01 1.34976374772E-02
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Ga d
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1.8824906E-01 1.00000000000E+00
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end
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basis "Ge_dyall_nrpvdz(fi)" SPHERICAL
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Ge s
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9.1388053E+05 1.00647976744E-04 -3.12378812503E-05 1.20630632748E-05 -3.09908030139E-06
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1.3805237E+05 7.77751232596E-04 -2.42863963672E-04 9.33433396803E-05 -2.39495023453E-05
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3.1537052E+04 4.05730435372E-03 -1.26061031792E-03 4.88091098221E-04 -1.25475637773E-04
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8.9513157E+03 1.67569821272E-02 -5.30981613949E-03 2.03906539388E-03 -5.22945860645E-04
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2.9238580E+03 5.75985142242E-02 -1.84832775309E-02 7.20792363891E-03 -1.85546048589E-03
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1.0562276E+03 1.60704709987E-01 -5.61607195117E-02 2.17423029847E-02 -5.57963103625E-03
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4.1210101E+02 3.31232271035E-01 -1.32132621238E-01 5.33680127540E-02 -1.38147760798E-02
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1.7140646E+02 3.91486493434E-01 -2.29197081449E-01 9.35338379198E-02 -2.41372718764E-02
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7.5092652E+01 1.75336518114E-01 -9.62557493036E-02 4.89184455790E-02 -1.32097463667E-02
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2.7333373E+01 1.23265014869E-02 5.35407966106E-01 -3.40365448526E-01 9.41853627718E-02
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1.1768267E+01 -1.47583874941E-03 5.81869476289E-01 -4.97419348723E-01 1.42602243759E-01
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3.5864855E+00 4.09901896199E-04 6.02744422849E-02 5.98557456223E-01 -2.13593217841E-01
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1.4706489E+00 -2.06506478667E-04 -9.37206564960E-03 6.69757763495E-01 -3.99623183145E-01
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2.4544398E-01 5.07648158104E-05 2.21423436484E-03 2.84867506838E-02 6.61713446738E-01
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9.1029221E-02 -2.26500942230E-05 -9.78952033227E-04 -8.56714017095E-03 5.11816674221E-01
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Ge s
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9.1029221E-02 1.00000000000E+00
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Ge p
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3.5800255E+03 1.45062093340E-03 -5.59715773239E-04 1.10824721471E-04
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8.4853498E+02 1.21511400301E-02 -4.71124967694E-03 9.15091336438E-04
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2.7363781E+02 6.07493222753E-02 -2.41435025302E-02 4.80208334081E-03
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1.0301856E+02 2.00049599270E-01 -8.27958470499E-02 1.61425993189E-02
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4.2286313E+01 4.03166276301E-01 -1.79624283783E-01 3.65649943086E-02
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1.8212460E+01 3.97640684708E-01 -1.67197349914E-01 3.08255920420E-02
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7.6327897E+00 1.11603290655E-01 2.16572925324E-01 -4.70962548677E-02
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3.2113899E+00 2.63684700785E-04 5.82488325631E-01 -1.56823650558E-01
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1.2790971E+00 2.09379490548E-03 3.49785823298E-01 -6.15739485549E-02
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2.8187425E-01 -3.56892131780E-04 1.94914845087E-02 5.05983879119E-01
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8.1704068E-02 1.25331179460E-04 -3.26953769875E-03 6.19434810900E-01
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Ge p
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8.1704068E-02 1.00000000000E+00
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Ge d
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1.1947015E+02 1.05891566788E-02
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3.5069405E+01 6.95197858192E-02
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1.2639447E+01 2.28246712994E-01
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4.8896815E+00 4.02153593513E-01
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1.8455444E+00 4.15278556528E-01
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6.3606292E-01 1.89144012921E-01
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2.4040388E-01 1.11564652229E-02
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Ge d
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2.4040388E-01 1.00000000000E+00
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end
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basis "As_dyall_nrpvdz(fi)" SPHERICAL
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As s
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9.9012884E+05 9.82930377421E-05 -3.06038111872E-05 1.19412690288E-05 -3.29959323444E-06
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1.4968148E+05 7.59255813131E-04 -2.37857530063E-04 9.23996217045E-05 -2.55104593542E-05
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3.4205556E+04 3.96019946787E-03 -1.23422943887E-03 4.82782310269E-04 -1.33461060136E-04
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9.7108921E+03 1.63586723667E-02 -5.19954181251E-03 2.01841970247E-03 -5.57150303616E-04
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3.1725446E+03 5.62899111505E-02 -1.81073777040E-02 7.13226002571E-03 -1.97382252941E-03
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1.1463243E+03 1.57507450249E-01 -5.51294340269E-02 2.15785240287E-02 -5.96248744179E-03
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4.4743043E+02 3.26945114523E-01 -1.30239899562E-01 5.30938953172E-02 -1.47690816884E-02
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1.8623212E+02 3.92712023061E-01 -2.28476472417E-01 9.43363290385E-02 -2.62525544397E-02
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8.1634055E+01 1.82297281723E-01 -1.03748540553E-01 5.23579866852E-02 -1.50679635864E-02
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2.9515375E+01 1.35984288192E-02 5.28363997432E-01 -3.38561662131E-01 1.00677538097E-01
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|
1.2735187E+01 -1.80783828774E-03 5.88100572245E-01 -5.10024385673E-01 1.58897874019E-01
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3.9404718E+00 5.39226117316E-04 6.37972728291E-02 5.80186558391E-01 -2.26948443674E-01
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1.6488267E+00 -2.69964555786E-04 -1.01498589601E-02 6.88375107392E-01 -4.41696865208E-01
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3.0059023E-01 6.98997444727E-05 2.42245664145E-03 3.19400457499E-02 6.77407099421E-01
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|
1.1267937E-01 -3.02875530827E-05 -1.04744393546E-03 -8.87255109473E-03 5.15961911999E-01
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As s
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1.1267937E-01 1.00000000000E+00
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As p
|
|
3.8781881E+03 1.41482286442E-03 -5.53885897191E-04 1.23729824479E-04
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|
9.1923292E+02 1.18700129998E-02 -4.67187630627E-03 1.02328267778E-03
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|
2.9653422E+02 5.95293759021E-02 -2.40017838931E-02 5.38695003704E-03
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|
1.1171193E+02 1.97078676843E-01 -8.28118427839E-02 1.82152062308E-02
|
|
4.5919070E+01 4.00380809885E-01 -1.81014050544E-01 4.16203649358E-02
|
|
1.9822291E+01 3.99925802225E-01 -1.71947520822E-01 3.58077977595E-02
|
|
8.3580616E+00 1.15648800453E-01 2.10722550783E-01 -5.21266800120E-02
|
|
3.5455476E+00 6.01103399151E-04 5.82970473907E-01 -1.80686004518E-01
|
|
1.4421751E+00 2.15171515533E-03 3.51331220109E-01 -6.80935234075E-02
|
|
3.4488145E-01 -4.02705182765E-04 2.04796150351E-02 5.36891182628E-01
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1.0223631E-01 1.34567529375E-04 -2.93014115697E-03 5.92043892667E-01
|
|
As p
|
|
1.0223631E-01 1.00000000000E+00
|
|
As d
|
|
1.3541390E+02 9.92526002728E-03
|
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3.9884198E+01 6.64555785440E-02
|
|
1.4455230E+01 2.22869554762E-01
|
|
5.6468231E+00 4.02191675007E-01
|
|
2.1684931E+00 4.18922881482E-01
|
|
7.6647148E-01 1.82788337113E-01
|
|
2.9955128E-01 9.59010024550E-03
|
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As d
|
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2.9955128E-01 1.00000000000E+00
|
|
end
|
|
basis "Se_dyall_nrpvdz(fi)" SPHERICAL
|
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Se s
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1.0667710E+06 9.64066643199E-05 -3.01066076884E-05 1.18674945393E-05 -3.47164313019E-06
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|
1.6143425E+05 7.44283605403E-04 -2.33875094528E-04 9.18061815205E-05 -2.68451916323E-05
|
|
3.6909050E+04 3.88095675054E-03 -1.21308705684E-03 4.79309894870E-04 -1.40250599816E-04
|
|
1.0481550E+04 1.60318390787E-02 -5.11037414984E-03 2.00487155501E-03 -5.86251864576E-04
|
|
3.4250924E+03 5.52104870025E-02 -1.78033342590E-02 7.08214425193E-03 -2.07413425056E-03
|
|
1.2378650E+03 1.54855091258E-01 -5.42896696625E-02 2.14787395311E-02 -6.28933328893E-03
|
|
4.8332362E+02 3.23341277254E-01 -1.28721996246E-01 5.29668218806E-02 -1.55861558714E-02
|
|
2.0127190E+02 3.93671482846E-01 -2.27912442082E-01 9.51794989612E-02 -2.81064405677E-02
|
|
8.8241268E+01 1.88124754382E-01 -1.09985088040E-01 5.53869887664E-02 -1.67584832117E-02
|
|
3.1757311E+01 1.46910558179E-02 5.22113766068E-01 -3.37510610109E-01 1.06183572439E-01
|
|
1.3734599E+01 -2.09916510754E-03 5.93356308662E-01 -5.21702877591E-01 1.73706286056E-01
|
|
4.3098019E+00 6.59492443070E-04 6.70889847156E-02 5.64520676529E-01 -2.38160040965E-01
|
|
1.8368813E+00 -3.31427411735E-04 -1.08765291298E-02 7.04512906109E-01 -4.78397114439E-01
|
|
3.5907235E-01 8.88097107801E-05 2.59446605394E-03 3.52025448034E-02 6.88862301208E-01
|
|
1.3560545E-01 -3.74420263222E-05 -1.10009002475E-03 -9.07053985044E-03 5.22369089139E-01
|
|
Se s
|
|
1.3560545E-01 1.00000000000E+00
|
|
Se p
|
|
4.1450692E+03 1.40716288569E-03 -5.58835142121E-04 1.36420377106E-04
|
|
9.8251276E+02 1.18159358257E-02 -4.71749698724E-03 1.12918092755E-03
|
|
3.1701601E+02 5.93363734229E-02 -2.42751953516E-02 5.95515735090E-03
|
|
1.1948244E+02 1.96801707505E-01 -8.39322267632E-02 2.01855736685E-02
|
|
4.9159524E+01 4.00334467425E-01 -1.83905684860E-01 4.62636440862E-02
|
|
2.1253840E+01 3.99821799730E-01 -1.73959958385E-01 3.95621881643E-02
|
|
8.9720229E+00 1.15945445444E-01 2.15013750979E-01 -5.87789195371E-02
|
|
3.8349188E+00 3.33754395989E-04 5.84918353807E-01 -2.02315514770E-01
|
|
1.5928696E+00 2.26375182265E-03 3.43058527174E-01 -6.81972053691E-02
|
|
4.0949720E-01 -4.65274136696E-04 2.03816263718E-02 5.60368345929E-01
|
|
1.2336277E-01 1.47035482891E-04 -2.37005521331E-03 5.71149194229E-01
|
|
Se p
|
|
1.2336277E-01 1.00000000000E+00
|
|
Se d
|
|
1.5184662E+02 9.40210828057E-03
|
|
4.4844096E+01 6.40240890901E-02
|
|
1.6329953E+01 2.18576564714E-01
|
|
6.4304487E+00 4.02361742410E-01
|
|
2.5047084E+00 4.21804589113E-01
|
|
9.0283613E-01 1.77432479075E-01
|
|
3.6262766E-01 8.47841339699E-03
|
|
Se d
|
|
3.6262766E-01 1.00000000000E+00
|
|
end
|
|
basis "Br_dyall_nrpvdz(fi)" SPHERICAL
|
|
Br s
|
|
1.1459736E+06 9.47400684408E-05 -2.96702833592E-05 1.18114061679E-05 -3.61885428586E-06
|
|
1.7353187E+05 7.31174948992E-04 -2.30411984116E-04 9.13630380147E-05 -2.79912188427E-05
|
|
3.9686878E+04 3.81200419498E-03 -1.19486531494E-03 4.76739927122E-04 -1.46079799771E-04
|
|
1.1272537E+04 1.57485894548E-02 -5.03373173440E-03 1.99501451108E-03 -6.11338715782E-04
|
|
3.6841070E+03 5.42763465672E-02 -1.75435812115E-02 7.04622179981E-03 -2.16055038721E-03
|
|
1.3316920E+03 1.52558365283E-01 -5.35716529033E-02 2.14144736675E-02 -6.57324012121E-03
|
|
5.2008568E+02 3.20200255185E-01 -1.27444145109E-01 5.29241183266E-02 -1.62998015047E-02
|
|
2.1665150E+02 3.94470432867E-01 -2.27454987807E-01 9.60294086880E-02 -2.97612737801E-02
|
|
9.4976492E+01 1.93194579097E-01 -1.15382758330E-01 5.81450606167E-02 -1.83261611769E-02
|
|
3.4066263E+01 1.56657528276E-02 5.16447600388E-01 -3.36931475685E-01 1.10961658688E-01
|
|
1.4768345E+01 -2.36410683841E-03 5.97944220573E-01 -5.32634453831E-01 1.87360257412E-01
|
|
4.6940776E+00 7.74050454065E-04 7.01783095874E-02 5.51138375014E-01 -2.47972172794E-01
|
|
2.0343537E+00 -3.91755132684E-04 -1.15608004848E-02 7.18545986457E-01 -5.10794807934E-01
|
|
4.2078439E-01 1.07493393649E-04 2.73767349027E-03 3.82769137985E-02 6.98385250144E-01
|
|
1.5975240E-01 -4.41811446372E-05 -1.14130588656E-03 -9.18799803789E-03 5.29000431892E-01
|
|
Br s
|
|
1.5975240E-01 1.00000000000E+00
|
|
Br p
|
|
4.3576327E+03 1.43514109263E-03 -5.78024056267E-04 1.51117544817E-04
|
|
1.0329141E+03 1.20507152991E-02 -4.87599070517E-03 1.25076941233E-03
|
|
3.3330724E+02 6.04579845791E-02 -2.51029397374E-02 6.59675549597E-03
|
|
1.2565086E+02 2.00002982994E-01 -8.65446963252E-02 2.23193570071E-02
|
|
5.1719311E+01 4.03815435696E-01 -1.88812013318E-01 5.09310984641E-02
|
|
2.2375714E+01 3.96573195463E-01 -1.72153410642E-01 4.17786267789E-02
|
|
9.3985423E+00 1.11472248607E-01 2.33053597018E-01 -6.93084058359E-02
|
|
4.0404397E+00 -7.03281340972E-04 5.89255558300E-01 -2.23364527422E-01
|
|
1.7121907E+00 2.45440322990E-03 3.20950640777E-01 -5.83889155529E-02
|
|
4.7313496E-01 -5.59300973308E-04 1.86496669956E-02 5.81080523574E-01
|
|
1.4457418E-01 1.66813206631E-04 -1.53703687382E-03 5.50868218067E-01
|
|
Br p
|
|
1.4457418E-01 1.00000000000E+00
|
|
Br d
|
|
1.6883466E+02 8.97546440987E-03
|
|
4.9969888E+01 6.20250473988E-02
|
|
1.8271208E+01 2.15031996840E-01
|
|
7.2437188E+00 4.02602276272E-01
|
|
2.8553835E+00 4.24149357547E-01
|
|
1.0455916E+00 1.72866378226E-01
|
|
4.2920558E-01 7.64912874859E-03
|
|
Br d
|
|
4.2920558E-01 1.00000000000E+00
|
|
end
|
|
basis "Kr_dyall_nrpvdz(fi)" SPHERICAL
|
|
Kr s
|
|
1.2250042E+06 9.34318998771E-05 -2.93395415745E-05 1.17908430293E-05 -3.75441871747E-06
|
|
1.8570818E+05 7.20651723106E-04 -2.27707456534E-04 9.11661064389E-05 -2.90380628303E-05
|
|
4.2493870E+04 3.75575224724E-03 -1.18037429799E-03 4.75397221865E-04 -1.51364656951E-04
|
|
1.2073736E+04 1.55150032414E-02 -4.97183841074E-03 1.98976605612E-03 -6.34012432023E-04
|
|
3.9468860E+03 5.34992051543E-02 -1.73327129964E-02 7.02632075272E-03 -2.23828788426E-03
|
|
1.4269873E+03 1.50631986983E-01 -5.29834893582E-02 2.13893127700E-02 -6.82902788513E-03
|
|
5.5744619E+02 3.17528964587E-01 -1.26411340353E-01 5.29660572574E-02 -1.69424567543E-02
|
|
2.3227840E+02 3.95092497511E-01 -2.27107593385E-01 9.68855315476E-02 -3.12653375047E-02
|
|
1.0181315E+02 1.97483659405E-01 -1.19966493907E-01 6.06162032381E-02 -1.97648103240E-02
|
|
3.6439118E+01 1.65161722063E-02 5.11391682582E-01 -3.36787796324E-01 1.15209564105E-01
|
|
1.5834937E+01 -2.59885474741E-03 6.01895290477E-01 -5.42827752640E-01 2.00067989242E-01
|
|
5.0931235E+00 8.79904831689E-04 7.30424769067E-02 5.39742743118E-01 -2.56954212827E-01
|
|
2.2408569E+00 -4.48830418396E-04 -1.21880925097E-02 7.30801668313E-01 -5.39448741197E-01
|
|
4.8514964E-01 1.25119355429E-04 2.85028486768E-03 4.11422693791E-02 7.08138401002E-01
|
|
1.8483806E-01 -5.02340091376E-05 -1.17141706753E-03 -9.24963988610E-03 5.33855003728E-01
|
|
Kr s
|
|
1.8483806E-01 1.00000000000E+00
|
|
Kr p
|
|
4.4825976E+03 1.51467548580E-03 -6.18856770767E-04 1.69838246945E-04
|
|
1.0625470E+03 1.27031625342E-02 -5.20582805955E-03 1.40432625245E-03
|
|
3.4284472E+02 6.34700672015E-02 -2.67719416674E-02 7.38740373985E-03
|
|
1.2923924E+02 2.08114159094E-01 -9.13897330015E-02 2.48082083130E-02
|
|
5.3187916E+01 4.11817508512E-01 -1.96583284307E-01 5.57388711874E-02
|
|
2.3006320E+01 3.88242843284E-01 -1.64038710638E-01 4.14307705121E-02
|
|
9.5361183E+00 1.00977281333E-01 2.71670491288E-01 -8.69680236417E-02
|
|
4.0998345E+00 -2.43940104622E-03 5.97531144158E-01 -2.44222283417E-01
|
|
1.7600960E+00 2.70448070087E-03 2.77372476780E-01 -3.08282837771E-02
|
|
5.3015379E-01 -6.86928566826E-04 1.33180866646E-02 6.01656176900E-01
|
|
1.6465065E-01 2.09886751026E-04 -1.06574652114E-03 5.25374379195E-01
|
|
Kr p
|
|
1.6465065E-01 1.00000000000E+00
|
|
Kr d
|
|
1.8642455E+02 8.61805807428E-03
|
|
5.5276292E+01 6.03354569048E-02
|
|
2.0284322E+01 2.12022139159E-01
|
|
8.0887278E+00 4.02892156045E-01
|
|
3.2212537E+00 4.26062574251E-01
|
|
1.1950019E+00 1.69181928200E-01
|
|
4.6396550E-01 7.12239147391E-03
|
|
Kr d
|
|
4.6396550E-01 1.00000000000E+00
|
|
end
|
|
basis "In_dyall_nrpvdz(fi)" SPHERICAL
|
|
In s
|
|
6.1818555E+06 2.50157491103E-05 -8.07951822438E-06 3.54029874448E-06 -1.51551347369E-06 4.08174684314E-07
|
|
9.9258799E+05 1.87478846857E-04 -6.05461963003E-05 2.64801070848E-05 -1.13580375853E-05 3.06190471830E-06
|
|
2.3336234E+05 9.57468281132E-04 -3.09638175069E-04 1.35807936048E-04 -5.80900881773E-05 1.56395392375E-05
|
|
6.7422665E+04 3.94692305129E-03 -1.27939923122E-03 5.59373915535E-04 -2.40167126578E-04 6.47720058272E-05
|
|
2.2297753E+04 1.39565637366E-02 -4.56548812726E-03 2.00745675141E-03 -8.58112791306E-04 2.30938009504E-04
|
|
8.1301156E+03 4.32005564855E-02 -1.44267650222E-02 6.32729335774E-03 -2.72190007119E-03 7.34566480655E-04
|
|
3.1940394E+03 1.15154316984E-01 -4.05518041716E-02 1.80394420475E-02 -7.71673749391E-03 2.07618407758E-03
|
|
1.3308021E+03 2.48358867136E-01 -9.80054021064E-02 4.39376141631E-02 -1.90291742481E-02 5.14432842427E-03
|
|
5.8083914E+02 3.73293891954E-01 -1.88477167707E-01 8.87256116404E-02 -3.82316925193E-02 1.02888390200E-02
|
|
2.6110788E+02 2.90675307028E-01 -2.12634976575E-01 1.04996157360E-01 -4.69960196969E-02 1.28157556514E-02
|
|
1.1092332E+02 6.20859267018E-02 1.08060909486E-01 -6.02720870846E-02 2.98344067657E-02 -8.41548959996E-03
|
|
5.5090963E+01 -6.08842343995E-03 5.91134818145E-01 -4.97641868692E-01 2.36450151829E-01 -6.44070954270E-02
|
|
2.6741809E+01 3.02367190726E-03 4.30188030295E-01 -4.47216833733E-01 2.50871855245E-01 -7.18222776572E-02
|
|
1.0884417E+01 -1.44666952887E-03 5.11539713422E-02 6.26167150932E-01 -4.90835328705E-01 1.49894790789E-01
|
|
5.4099896E+00 7.22660830663E-04 -6.73668519935E-03 6.95430422020E-01 -7.55772331869E-01 2.35913751458E-01
|
|
1.9226636E+00 -2.62479675842E-04 1.75324212221E-03 6.23944771154E-02 7.42211476914E-01 -3.06812364177E-01
|
|
8.4611955E-01 1.08319132846E-04 -7.64364363967E-04 -7.11041198010E-03 6.80891191731E-01 -4.18520532761E-01
|
|
1.5282557E-01 -2.51734342556E-05 1.62770442681E-04 1.56430668886E-03 2.23967665529E-02 6.72056863130E-01
|
|
5.7487372E-02 1.09088395740E-05 -7.02415267882E-05 -6.56855692125E-04 -6.28439643778E-03 5.18949756197E-01
|
|
In s
|
|
5.7487372E-02 1.00000000000E+00
|
|
In p
|
|
1.6440455E+04 4.90307103246E-04 -2.22830157074E-04 9.07390440337E-05 -1.81897646733E-05
|
|
3.8962014E+03 4.25304587135E-03 -1.95137757712E-03 8.00182566282E-04 -1.59341502648E-04
|
|
1.2632211E+03 2.30689620501E-02 -1.06756835408E-02 4.36160242045E-03 -8.74845686255E-04
|
|
4.8070925E+02 8.89421029249E-02 -4.26680500119E-02 1.76490391424E-02 -3.51715288195E-03
|
|
2.0213936E+02 2.40441986491E-01 -1.21194767729E-01 5.02807907700E-02 -1.01206327946E-02
|
|
9.0551115E+01 4.05656606400E-01 -2.22824505459E-01 9.50974348864E-02 -1.89481157856E-02
|
|
4.2182041E+01 3.33286808780E-01 -1.38438430672E-01 5.20033337739E-02 -1.06806232872E-02
|
|
1.9133147E+01 8.45986460673E-02 3.23890845686E-01 -1.84123083674E-01 3.95413769894E-02
|
|
9.0232768E+00 -1.09541472880E-03 6.02590052180E-01 -4.02396548367E-01 8.34547349064E-02
|
|
4.2198517E+00 2.01235401448E-03 2.16058063009E-01 5.24038441541E-02 -1.50600177754E-02
|
|
1.8745165E+00 -9.16309280778E-04 8.70705763504E-03 6.76202400143E-01 -1.88464001066E-01
|
|
7.7046734E-01 2.41872307248E-04 1.64773514106E-03 4.15440856877E-01 -9.66435926494E-02
|
|
1.7176628E-01 -6.37910794664E-05 -2.18101257624E-04 2.16541774229E-02 4.76209732512E-01
|
|
5.1905454E-02 2.27329109946E-05 7.54667249984E-05 -3.73085938710E-03 6.50206565585E-01
|
|
In p
|
|
5.1905454E-02 1.00000000000E+00
|
|
In d
|
|
6.2300435E+02 3.69434526384E-03 -1.33626721503E-03
|
|
1.8732076E+02 3.04318793776E-02 -1.09008507014E-02
|
|
7.1331814E+01 1.29283583515E-01 -4.79153284092E-02
|
|
3.0276030E+01 3.20078961911E-01 -1.16857034286E-01
|
|
1.3408527E+01 4.41956287366E-01 -1.56860951658E-01
|
|
6.0685034E+00 2.69574658572E-01 2.05351783670E-02
|
|
2.5419127E+00 4.24380665118E-02 4.07295233827E-01
|
|
1.0106555E+00 -9.52966927010E-04 5.15844997884E-01
|
|
3.6067756E-01 6.65904270554E-04 2.28863436110E-01
|
|
1.4474263E-01 -2.38554940733E-04 1.14739090334E-02
|
|
In d
|
|
1.4474263E-01 1.00000000000E+00
|
|
end
|
|
basis "Sn_dyall_nrpvdz(fi)" SPHERICAL
|
|
Sn s
|
|
6.4375928E+06 2.48767448646E-05 -8.04618469713E-06 3.54186998018E-06 -1.53709312157E-06 4.49811816290E-07
|
|
1.0383878E+06 1.85994910875E-04 -6.01592940880E-05 2.64323741508E-05 -1.14924216081E-05 3.36561526008E-06
|
|
2.4467911E+05 9.48072661780E-04 -3.07025993699E-04 1.35277916411E-04 -5.86646717584E-05 1.71623580338E-05
|
|
7.0789551E+04 3.90319838997E-03 -1.26719125693E-03 5.56602883021E-04 -2.42227080232E-04 7.09619579444E-05
|
|
2.3433364E+04 1.37913534129E-02 -4.51707603342E-03 1.99520485873E-03 -8.64745708585E-04 2.52905600630E-04
|
|
8.5503193E+03 4.26766881392E-02 -1.42710213777E-02 6.28800594754E-03 -2.74159174553E-03 8.03616896248E-04
|
|
3.3610302E+03 1.13842900533E-01 -4.01098841310E-02 1.79227293149E-02 -7.77437718129E-03 2.27342231054E-03
|
|
1.4010106E+03 2.46139264808E-01 -9.71220906038E-02 4.37402686435E-02 -1.91979610640E-02 5.63624432581E-03
|
|
6.1171624E+02 3.72234393864E-01 -1.87346418092E-01 8.85576811988E-02 -3.87073022460E-02 1.13265744386E-02
|
|
2.7518385E+02 2.93404388829E-01 -2.14408783471E-01 1.06343174877E-01 -4.82037767525E-02 1.42638705186E-02
|
|
1.1771080E+02 6.43845869728E-02 9.75853192732E-02 -5.42353630002E-02 2.72773259005E-02 -8.33116101606E-03
|
|
5.8393493E+01 -5.78602957536E-03 5.87358854244E-01 -4.93647176974E-01 2.38258787542E-01 -7.07297719970E-02
|
|
2.8320884E+01 2.96994261645E-03 4.40458905953E-01 -4.62610852087E-01 2.62378194288E-01 -8.14460831941E-02
|
|
1.1540891E+01 -1.44729433736E-03 5.40712282361E-02 6.14790255827E-01 -4.89578724448E-01 1.62640949003E-01
|
|
5.7689027E+00 7.40376046024E-04 -7.38158957575E-03 7.05759376242E-01 -7.81375829832E-01 2.68238379611E-01
|
|
2.0912878E+00 -2.79962660694E-04 1.99787743381E-03 6.71292488087E-02 7.21845973645E-01 -3.30016721030E-01
|
|
9.4030149E-01 1.19040258335E-04 -8.85198814476E-04 -7.70555768263E-03 7.08532694625E-01 -4.78729207145E-01
|
|
1.8747335E-01 -2.88220030781E-05 1.97728521238E-04 1.71234928459E-03 2.54888628870E-02 7.05565641486E-01
|
|
7.1866989E-02 1.21084665024E-05 -8.23445781077E-05 -7.02397273178E-04 -6.52630239350E-03 5.14356243865E-01
|
|
Sn s
|
|
7.1866989E-02 1.00000000000E+00
|
|
Sn p
|
|
1.7581758E+04 4.69454743165E-04 -2.14630132010E-04 8.89752763574E-05 -2.07193835513E-05
|
|
4.1665640E+03 4.07654004051E-03 -1.88042416813E-03 7.85275181130E-04 -1.81358760700E-04
|
|
1.3510139E+03 2.21634119640E-02 -1.03146874881E-02 4.29003483550E-03 -9.99634783928E-04
|
|
5.1424285E+02 8.58717730058E-02 -4.13815202722E-02 1.74315222513E-02 -4.02892018170E-03
|
|
2.1634428E+02 2.34294328799E-01 -1.18656001198E-01 5.01149038984E-02 -1.17230403983E-02
|
|
9.6992683E+01 4.01955886380E-01 -2.21598429568E-01 9.63448505839E-02 -2.22552405211E-02
|
|
4.5242438E+01 3.40164637764E-01 -1.48285061671E-01 5.76553546564E-02 -1.38253735375E-02
|
|
2.0643220E+01 9.09329656638E-02 3.04783796186E-01 -1.77245382796E-01 4.46756262152E-02
|
|
9.7916751E+00 -6.77031401081E-04 6.04336478656E-01 -4.12116271296E-01 9.91355030721E-02
|
|
4.6306047E+00 2.10151211069E-03 2.32063194080E-01 2.75881118984E-02 -1.00540314813E-02
|
|
2.0667162E+00 -9.71569241243E-04 1.16172778467E-02 6.75293797359E-01 -2.25746928290E-01
|
|
8.6743783E-01 2.66718566793E-04 1.47951703907E-03 4.28760501477E-01 -1.14573867911E-01
|
|
2.0805008E-01 -7.32030682614E-05 -1.97768300228E-04 2.34506318600E-02 5.34663373576E-01
|
|
6.5347260E-02 2.60536738404E-05 6.33176472982E-05 -3.63009518749E-03 5.99340858987E-01
|
|
Sn p
|
|
6.5347260E-02 1.00000000000E+00
|
|
Sn d
|
|
6.7776448E+02 3.42980371721E-03 -1.29473809934E-03
|
|
2.0388124E+02 2.85332039022E-02 -1.06742076052E-02
|
|
7.7790236E+01 1.22891653025E-01 -4.75287137027E-02
|
|
3.3117423E+01 3.10547816132E-01 -1.18712181079E-01
|
|
1.4738689E+01 4.40579876732E-01 -1.64121983911E-01
|
|
6.7153723E+00 2.81364112066E-01 7.94979138456E-03
|
|
2.8521087E+00 4.81837765868E-02 4.04513532028E-01
|
|
1.1589205E+00 -1.01045500260E-03 5.23192330566E-01
|
|
4.2606221E-01 7.79933653462E-04 2.20284176238E-01
|
|
1.7864744E-01 -2.89496398383E-04 9.65879157880E-03
|
|
Sn d
|
|
1.7864744E-01 1.00000000000E+00
|
|
end
|
|
basis "Sb_dyall_nrpvdz(fi)" SPHERICAL
|
|
Sb s
|
|
6.7107030E+06 2.47153324631E-05 -8.00506601085E-06 3.53925940142E-06 -1.55634499962E-06 4.84427848877E-07
|
|
1.0862703E+06 1.84441896342E-04 -5.97455285718E-05 2.63667481900E-05 -1.16148737980E-05 3.61725773452E-06
|
|
2.5640000E+05 9.38784159339E-04 -3.04425127954E-04 1.34719456233E-04 -5.92004923731E-05 1.84226478270E-05
|
|
7.4260871E+04 3.86097973012E-03 -1.25536523295E-03 5.53856666956E-04 -2.44195330092E-04 7.60706120761E-05
|
|
2.4601083E+04 1.36341267951E-02 -4.47094549674E-03 1.98343477958E-03 -8.71138583902E-04 2.71034174137E-04
|
|
8.9816719E+03 4.21817940832E-02 -1.41239518791E-02 6.25086062854E-03 -2.76102177369E-03 8.60500164257E-04
|
|
3.5323161E+03 1.12603540958E-01 -3.96926020558E-02 1.78123618336E-02 -7.83050132006E-03 2.43631395620E-03
|
|
1.4730447E+03 2.44013236679E-01 -9.62794773611E-02 4.35504497551E-02 -1.93631191043E-02 6.04342590135E-03
|
|
6.4343929E+02 3.71141057820E-01 -1.86233129342E-01 8.83802418770E-02 -3.91600533473E-02 1.21970146422E-02
|
|
2.8967819E+02 2.95962021283E-01 -2.16022792720E-01 1.07598851993E-01 -4.93813499625E-02 1.55219569987E-02
|
|
1.2473353E+02 6.66638978598E-02 8.78078737981E-02 -4.85980149426E-02 2.48566406049E-02 -8.03812736131E-03
|
|
6.1774831E+01 -5.45686819026E-03 5.83680376150E-01 -4.89912910753E-01 2.39994787337E-01 -7.60010645949E-02
|
|
2.9934787E+01 2.91054244856E-03 4.49964424623E-01 -4.76933529580E-01 2.73637487720E-01 -9.01721967716E-02
|
|
1.2216404E+01 -1.44441840827E-03 5.68953288649E-02 6.03763422274E-01 -4.88588947879E-01 1.72742834903E-01
|
|
6.1392031E+00 7.54803462696E-04 -8.00600540906E-03 7.15580722569E-01 -8.06005097019E-01 2.97723743839E-01
|
|
2.2640528E+00 -2.95630233627E-04 2.24025156436E-03 7.17683557018E-02 7.04711695293E-01 -3.48879469152E-01
|
|
1.0380682E+00 1.28944293015E-04 -1.00674754321E-03 -8.30743435580E-03 7.32707212537E-01 -5.31138457463E-01
|
|
2.2318628E-01 -3.20174184946E-05 2.32054893548E-04 1.83274619800E-03 2.84404699536E-02 7.29586701933E-01
|
|
8.6676052E-02 1.30615893771E-05 -9.33974960113E-05 -7.38010015775E-04 -6.67476748678E-03 5.16277120154E-01
|
|
Sb s
|
|
8.6676052E-02 1.00000000000E+00
|
|
Sb p
|
|
1.8658389E+04 4.54846956459E-04 -2.09131514717E-04 8.81911811553E-05 -2.27637406130E-05
|
|
4.4216155E+03 3.95282785699E-03 -1.83292413836E-03 7.78755449360E-04 -1.99242813644E-04
|
|
1.4338233E+03 2.15285216496E-02 -1.00739948019E-02 4.26225369543E-03 -1.10089056237E-03
|
|
5.4586862E+02 8.37134725976E-02 -4.05311603124E-02 1.73706889410E-02 -4.44799190237E-03
|
|
2.2973687E+02 2.29936822751E-01 -1.17020933778E-01 5.02834951591E-02 -1.30411723289E-02
|
|
1.0306676E+02 3.99172022257E-01 -2.20994295425E-01 9.77840727435E-02 -2.50279203152E-02
|
|
4.8129938E+01 3.44859340541E-01 -1.55204531275E-01 6.20339201804E-02 -1.65013783884E-02
|
|
2.2059432E+01 9.56059891480E-02 2.91793421146E-01 -1.73670110186E-01 4.88492619939E-02
|
|
1.0511564E+01 -3.32509474573E-04 6.05403844365E-01 -4.21288282035E-01 1.12613420679E-01
|
|
5.0077316E+00 2.16862695403E-03 2.42752162247E-01 1.21656280933E-02 -6.49290584291E-03
|
|
2.2508710E+00 -1.02614700403E-03 1.36344944468E-02 6.75308560742E-01 -2.56404820138E-01
|
|
9.6476195E-01 2.93649149793E-04 1.39229737361E-03 4.35722170846E-01 -1.29497861139E-01
|
|
2.4817566E-01 -8.27135781053E-05 -1.94724756071E-04 2.50002354431E-02 5.67888843936E-01
|
|
7.9572785E-02 2.89544410272E-05 5.46676532638E-05 -3.31486726809E-03 5.73922702722E-01
|
|
Sb p
|
|
7.9572785E-02 1.00000000000E+00
|
|
Sb d
|
|
7.3194655E+02 3.22512492692E-03 -1.26349227647E-03
|
|
2.2026464E+02 2.70505867276E-02 -1.05095904984E-02
|
|
8.4178254E+01 1.17855135612E-01 -4.73029136089E-02
|
|
3.5926725E+01 3.02866493020E-01 -1.20492968857E-01
|
|
1.6054612E+01 4.39161618832E-01 -1.70523737575E-01
|
|
7.3561042E+00 2.90483757296E-01 -2.18200378265E-03
|
|
3.1617136E+00 5.30237408943E-02 4.03087530910E-01
|
|
1.3081358E+00 -1.00212074375E-03 5.29118053302E-01
|
|
4.9174938E-01 8.67172656643E-04 2.12503308708E-01
|
|
2.1587124E-01 -3.35402960212E-04 8.37962049277E-03
|
|
Sb d
|
|
2.1587124E-01 1.00000000000E+00
|
|
end
|
|
basis "Te_dyall_nrpvdz(fi)" SPHERICAL
|
|
Te s
|
|
6.9377066E+06 2.47110465108E-05 -8.01445638196E-06 3.55835338434E-06 -1.58455433484E-06 5.17761091815E-07
|
|
1.1297070E+06 1.83851226664E-04 -5.96390891818E-05 2.64314482117E-05 -1.17899801546E-05 3.85388834732E-06
|
|
2.6741383E+05 9.33529210129E-04 -3.03118028326E-04 1.34704548221E-04 -5.99455264331E-05 1.95846122123E-05
|
|
7.7588491E+04 3.83271358931E-03 -1.24797479532E-03 5.52941153031E-04 -2.46853019089E-04 8.07058565228E-05
|
|
2.5735899E+04 1.35185415573E-02 -4.43841809809E-03 1.97724045597E-03 -8.79480412462E-04 2.87298478891E-04
|
|
9.4048836E+03 4.17972517963E-02 -1.40134707073E-02 6.22845871783E-03 -2.78557367006E-03 9.11050808743E-04
|
|
3.7014848E+03 1.11603889351E-01 -3.93662138490E-02 1.77389149075E-02 -7.89812907389E-03 2.58046741760E-03
|
|
1.5445259E+03 2.42238965103E-01 -9.56020470586E-02 4.34274702543E-02 -1.95494450192E-02 6.40221404041E-03
|
|
6.7503625E+02 3.70124795843E-01 -1.85313208817E-01 8.82855951409E-02 -3.96283764957E-02 1.29662655076E-02
|
|
3.0416445E+02 2.98001643885E-01 -2.17303923710E-01 1.08693663387E-01 -5.04902596019E-02 1.66401380589E-02
|
|
1.3173100E+02 6.86408527660E-02 7.97224967073E-02 -4.39833112409E-02 2.28793217840E-02 -7.72219594000E-03
|
|
6.5147904E+01 -5.14926131568E-03 5.80278753309E-01 -4.86924201498E-01 2.41919288075E-01 -8.06493057257E-02
|
|
3.1554441E+01 2.85575589247E-03 4.57930039241E-01 -4.89316279731E-01 2.84138588032E-01 -9.81357629116E-02
|
|
1.2903581E+01 -1.44188038063E-03 5.94361085028E-02 5.94071329162E-01 -4.88700826263E-01 1.81432164723E-01
|
|
6.5171306E+00 7.67857580137E-04 -8.57332139997E-03 7.24149262868E-01 -8.28989811506E-01 3.25001552590E-01
|
|
2.4405764E+00 -3.10158382372E-04 2.46786894820E-03 7.61429515129E-02 6.90827188445E-01 -3.65471914789E-01
|
|
1.1389815E+00 1.38246805407E-04 -1.12325020812E-03 -8.88155265725E-03 7.53596371587E-01 -5.77592132308E-01
|
|
2.6013268E-01 -3.48841073124E-05 2.64563643431E-04 1.92670490755E-03 3.12412881891E-02 7.48900501609E-01
|
|
1.0199548E-01 1.38426205830E-05 -1.03071453740E-04 -7.65006925459E-04 -6.74437962040E-03 5.20586595145E-01
|
|
Te s
|
|
1.0199548E-01 1.00000000000E+00
|
|
Te p
|
|
1.9582961E+04 4.48613026591E-04 -2.07364473779E-04 8.88809045813E-05 -2.47709965669E-05
|
|
4.6406713E+03 3.90020916413E-03 -1.81795866213E-03 7.84960103808E-04 -2.16756218938E-04
|
|
1.5049248E+03 2.12619853461E-02 -1.00019303908E-02 4.30140424814E-03 -1.19962855584E-03
|
|
5.7301194E+02 8.28232134466E-02 -4.03048821794E-02 1.75561647243E-02 -4.85232571584E-03
|
|
2.4122150E+02 2.28194036942E-01 -1.16749226761E-01 5.10066176265E-02 -1.42871185093E-02
|
|
1.0827187E+02 3.98073797133E-01 -2.21559853034E-01 9.96672262009E-02 -2.75386585374E-02
|
|
5.0600474E+01 3.46667498853E-01 -1.58211724602E-01 6.45475318943E-02 -1.85570363770E-02
|
|
2.3242003E+01 9.74574108655E-02 2.88432112841E-01 -1.75745117156E-01 5.36681377592E-02
|
|
1.1111511E+01 -2.76953295541E-04 6.06571626639E-01 -4.30676364922E-01 1.24614572445E-01
|
|
5.3093866E+00 2.23141919845E-03 2.44864952773E-01 1.15250433799E-02 -6.87577141101E-03
|
|
2.4110319E+00 -1.08996737809E-03 1.39293026466E-02 6.78554911962E-01 -2.84891600001E-01
|
|
1.0554238E+00 3.25965306351E-04 1.46332498901E-03 4.32418555094E-01 -1.37132961531E-01
|
|
2.8896803E-01 -9.29507011024E-05 -2.32575800187E-04 2.56124940669E-02 5.93306210642E-01
|
|
9.4036305E-02 3.18904638547E-05 5.79555038901E-05 -2.80653373917E-03 5.55511574145E-01
|
|
Te p
|
|
9.4036305E-02 1.00000000000E+00
|
|
Te d
|
|
7.8625448E+02 3.05925787850E-03 -1.23831084053E-03
|
|
2.3668541E+02 2.58394656778E-02 -1.03795875738E-02
|
|
9.0580378E+01 1.13709300962E-01 -4.71567589465E-02
|
|
3.8742245E+01 2.96424457556E-01 -1.22150669476E-01
|
|
1.7374565E+01 4.37768733821E-01 -1.76275652671E-01
|
|
7.9998717E+00 2.97864009224E-01 -1.07198737750E-02
|
|
3.4744051E+00 5.72121559325E-02 4.02478295782E-01
|
|
1.4598575E+00 -9.53315769260E-04 5.34010977335E-01
|
|
5.5843638E-01 9.31166131385E-04 2.05592508823E-01
|
|
2.5455410E-01 -3.73577803769E-04 7.43846781551E-03
|
|
Te d
|
|
2.5455410E-01 1.00000000000E+00
|
|
end
|
|
basis "I_dyall_nrpvdz(fi)" SPHERICAL
|
|
I s
|
|
7.2380305E+06 2.45115472821E-05 -7.96007132105E-06 3.54850217973E-06 -1.59917230091E-06 5.43695391538E-07
|
|
1.1814160E+06 1.82144897358E-04 -5.91670398949E-05 2.63289737998E-05 -1.18848121328E-05 4.04149742312E-06
|
|
2.7997443E+05 9.23987451283E-04 -3.00396825520E-04 1.34033488372E-04 -6.03658592092E-05 2.05219409811E-05
|
|
8.1290890E+04 3.79103332734E-03 -1.23611437095E-03 5.49921679670E-04 -2.48436255313E-04 8.44915542666E-05
|
|
2.6977421E+04 1.33672541678E-02 -4.39370021958E-03 1.96517209213E-03 -8.84677432616E-04 3.00744435097E-04
|
|
9.8622148E+03 4.13316230334E-02 -1.38738694356E-02 6.19158486291E-03 -2.80206208527E-03 9.53233407768E-04
|
|
3.8825829E+03 1.10457321293E-01 -3.89799744615E-02 1.76342335678E-02 -7.94688128601E-03 2.70229453980E-03
|
|
1.6204869E+03 2.40292859147E-01 -9.48282659959E-02 4.32489328915E-02 -1.97003094811E-02 6.70974786600E-03
|
|
7.0841772E+02 3.69095296115E-01 -1.84301928586E-01 8.81247737559E-02 -4.00441157260E-02 1.36416121815E-02
|
|
3.1940826E+02 3.00288500979E-01 -2.18652940471E-01 1.09793377297E-01 -5.15928385324E-02 1.76715888123E-02
|
|
1.3911676E+02 7.08122402170E-02 7.13728058886E-02 -3.91597391339E-02 2.07482037757E-02 -7.23874555401E-03
|
|
6.8666860E+01 -4.80912227213E-03 5.76724065266E-01 -4.83677933126E-01 2.43502525867E-01 -8.46835928356E-02
|
|
3.3234943E+01 2.79452054279E-03 4.66046668239E-01 -5.01634191556E-01 2.94699261561E-01 -1.05754367787E-01
|
|
1.3611907E+01 -1.43515970323E-03 6.20553930630E-02 5.84249658162E-01 -4.88435030102E-01 1.88677457694E-01
|
|
6.9074740E+00 7.77784947492E-04 -9.16691375548E-03 7.32634086649E-01 -8.51393452757E-01 3.50893059030E-01
|
|
2.6212046E+00 -3.22946443519E-04 2.70601093683E-03 8.04514125534E-02 6.79108490995E-01 -3.80424219454E-01
|
|
1.2432214E+00 1.46778271399E-04 -1.24549674495E-03 -9.48183014808E-03 7.72039045312E-01 -6.19395048960E-01
|
|
2.9836641E-01 -3.74257034760E-05 2.97989274216E-04 2.00961286650E-03 3.39425730707E-02 7.65445290669E-01
|
|
1.1785645E-01 1.44725933182E-05 -1.12600030556E-04 -7.89916665064E-04 -6.76656622139E-03 5.25683801972E-01
|
|
I s
|
|
1.1785645E-01 1.00000000000E+00
|
|
I p
|
|
2.0268857E+04 4.52697122051E-04 -2.10289868499E-04 9.15425135626E-05 -2.70920688093E-05
|
|
4.8032261E+03 3.93536063811E-03 -1.84399244662E-03 8.08199806111E-04 -2.36926560293E-04
|
|
1.5576518E+03 2.14523604464E-02 -1.01433584304E-02 4.43076660393E-03 -1.31225762638E-03
|
|
5.9311947E+02 8.35197065911E-02 -4.08757542847E-02 1.80762788981E-02 -5.30437414138E-03
|
|
2.4971069E+02 2.29783004188E-01 -1.18254353230E-01 5.25024442164E-02 -1.56210721295E-02
|
|
1.1211036E+02 3.99260973654E-01 -2.23742969673E-01 1.02215315872E-01 -2.99885083372E-02
|
|
5.2412616E+01 3.44921278607E-01 -1.56312990725E-01 6.45937447651E-02 -1.97492485413E-02
|
|
2.4055080E+01 9.55537492548E-02 2.97751966351E-01 -1.85832548076E-01 6.05019268418E-02
|
|
1.1520683E+01 -6.54391042514E-04 6.08100102292E-01 -4.40395504704E-01 1.35618794267E-01
|
|
5.4890909E+00 2.29642992649E-03 2.35880595003E-01 3.16730322104E-02 -1.46275209233E-02
|
|
2.5275254E+00 -1.17114707650E-03 1.17278849447E-02 6.86734380959E-01 -3.13976290199E-01
|
|
1.1305384E+00 3.68673894376E-04 1.78694281078E-03 4.14121798113E-01 -1.33394732090E-01
|
|
3.2912018E-01 -1.05604058258E-04 -3.40560414123E-04 2.47341113814E-02 6.15826239736E-01
|
|
1.0845846E-01 3.53200887646E-05 8.13028273205E-05 -2.05418493211E-03 5.38315199891E-01
|
|
I p
|
|
1.0845846E-01 1.00000000000E+00
|
|
I d
|
|
8.4108949E+02 2.92054425022E-03 -1.21704087377E-03
|
|
2.5326571E+02 2.48193435216E-02 -1.02706174306E-02
|
|
9.7044728E+01 1.10193327023E-01 -4.70511793376E-02
|
|
4.1585768E+01 2.90872263923E-01 -1.23673805843E-01
|
|
1.8708897E+01 4.36425429079E-01 -1.81505476109E-01
|
|
8.6517703E+00 3.04029461641E-01 -1.81367063433E-02
|
|
3.7922777E+00 6.09059756472E-02 4.02388320767E-01
|
|
1.6149608E+00 -8.79610645845E-04 5.38131833372E-01
|
|
6.2652245E-01 9.77451921277E-04 1.99460996802E-01
|
|
2.9441199E-01 -4.04966115587E-04 6.71853146215E-03
|
|
I d
|
|
2.9441199E-01 1.00000000000E+00
|
|
end
|
|
basis "Xe_dyall_nrpvdz(fi)" SPHERICAL
|
|
Xe s
|
|
7.4862316E+06 2.44807124577E-05 -7.96008027174E-06 3.56228824525E-06 -1.62365887387E-06 5.70710771786E-07
|
|
1.2278526E+06 1.81473333688E-04 -5.90272566063E-05 2.63694164013E-05 -1.20380834140E-05 4.23151563131E-06
|
|
2.9165706E+05 9.18785081703E-04 -2.99072834234E-04 1.33959173839E-04 -6.10203897648E-05 2.14482812541E-05
|
|
8.4805059E+04 3.76447841927E-03 -1.22910514644E-03 5.48947968560E-04 -2.50804494199E-04 8.81639656206E-05
|
|
2.8171969E+04 1.32617113990E-02 -4.36398097394E-03 1.95940147910E-03 -8.92160995379E-04 3.13604188751E-04
|
|
1.0306691E+04 4.09853045873E-02 -1.37743413554E-02 6.17134502584E-03 -2.82447621127E-03 9.93070539454E-04
|
|
4.0600052E+03 1.09560892483E-01 -3.86885917464E-02 1.75691201866E-02 -8.00842648720E-03 2.81620093656E-03
|
|
1.6954093E+03 2.38688189452E-01 -9.42189653457E-02 4.31389781480E-02 -1.98722239820E-02 6.99433783628E-03
|
|
7.4153833E+02 3.68118372217E-01 -1.83463733666E-01 8.80396092261E-02 -4.04714363534E-02 1.42628711571E-02
|
|
3.3460965E+02 3.02069494176E-01 -2.19706943984E-01 1.10751012107E-01 -5.26235922252E-02 1.86144970650E-02
|
|
1.4646776E+02 7.26836261313E-02 6.44728903699E-02 -3.52136396545E-02 1.90040943415E-02 -6.79981499482E-03
|
|
7.2176877E+01 -4.49618949482E-03 5.73491721709E-01 -4.81110059721E-01 2.45262439851E-01 -8.84040486181E-02
|
|
3.4921831E+01 2.73918149434E-03 4.72828249949E-01 -5.12352362245E-01 3.04538511359E-01 -1.12848982958E-01
|
|
1.4333400E+01 -1.42948895260E-03 6.44011844383E-02 5.75553402181E-01 -4.88958405338E-01 1.95228465170E-01
|
|
7.3058335E+00 7.86789212443E-04 -9.69372041815E-03 7.40164507597E-01 -8.72434538429E-01 3.75398957508E-01
|
|
2.8056460E+00 -3.34752505537E-04 2.92390273014E-03 8.45154875707E-02 6.69741486470E-01 -3.94647217460E-01
|
|
1.3504737E+00 1.54754484756E-04 -1.35980477687E-03 -1.00641592896E-02 7.88076298142E-01 -6.57061907953E-01
|
|
3.3787572E-01 -3.97168091576E-05 3.28992872604E-04 2.07608676304E-03 3.65252827047E-02 7.80399686422E-01
|
|
1.3424679E-01 1.49903762317E-05 -1.20756451777E-04 -8.10688997062E-04 -6.74756241457E-03 5.30685097028E-01
|
|
Xe s
|
|
1.3424679E-01 1.00000000000E+00
|
|
Xe p
|
|
2.0540896E+04 4.73259719483E-04 -2.20838056795E-04 9.76375834348E-05 -3.01270803148E-05
|
|
4.8678076E+03 4.11065795922E-03 -1.93664470645E-03 8.60927621330E-04 -2.63146033748E-04
|
|
1.5785183E+03 2.23716586477E-02 -1.06316006069E-02 4.71748265853E-03 -1.45680279510E-03
|
|
6.0102778E+02 8.67381800277E-02 -4.27392989373E-02 1.91761510135E-02 -5.86772819845E-03
|
|
2.5300735E+02 2.36600541738E-01 -1.22615797519E-01 5.53509244268E-02 -1.71771974830E-02
|
|
1.1358364E+02 4.03768022994E-01 -2.28372952101E-01 1.05869619189E-01 -3.23923238241E-02
|
|
5.3091284E+01 3.37338681669E-01 -1.46186734051E-01 6.04370081470E-02 -1.93048462325E-02
|
|
2.4247169E+01 8.80549484246E-02 3.26919527162E-01 -2.09710883294E-01 7.13488048308E-02
|
|
1.1604120E+01 -1.49768526009E-03 6.08345685360E-01 -4.48471730655E-01 1.44359633371E-01
|
|
5.4458761E+00 2.30614426815E-03 2.10680905632E-01 8.96928996564E-02 -3.80084111713E-02
|
|
2.5507978E+00 -1.25398081416E-03 5.71212072356E-03 7.02572545520E-01 -3.45605528697E-01
|
|
1.1652731E+00 4.23306381061E-04 2.55362857344E-03 3.67072218916E-01 -1.06056635307E-01
|
|
3.6544574E-01 -1.24017795903E-04 -5.59398302310E-04 1.97600941554E-02 6.38874021391E-01
|
|
1.2206411E-01 3.84427354480E-05 1.63132185376E-04 -1.81284235874E-03 5.16288373966E-01
|
|
Xe p
|
|
1.2206411E-01 1.00000000000E+00
|
|
Xe d
|
|
8.9674694E+02 2.80156438555E-03 -1.19833700383E-03
|
|
2.7009543E+02 2.39384616186E-02 -1.01742772272E-02
|
|
1.0360688E+02 1.07137078106E-01 -4.69616259231E-02
|
|
4.4473390E+01 2.85974474572E-01 -1.25058010988E-01
|
|
2.0065202E+01 4.35135348434E-01 -1.86298973081E-01
|
|
9.3154412E+00 3.09324903060E-01 -2.47469514238E-02
|
|
4.1168550E+00 6.42211741377E-02 4.02622138452E-01
|
|
1.7740540E+00 -7.91293815934E-04 5.41675023433E-01
|
|
6.9628139E-01 1.01202662697E-03 1.94014861216E-01
|
|
3.3578273E-01 -4.31886506641E-04 6.14893085476E-03
|
|
Xe d
|
|
3.3578273E-01 1.00000000000E+00
|
|
end
|
|
basis "Tl_dyall_nrpvdz(fi)" SPHERICAL
|
|
Tl s
|
|
1.8623969E+07 1.68647173488E-05 -5.62182727135E-06 2.67109338610E-06 -1.33679743712E-06 5.80547307473E-07 -1.66383606821E-07
|
|
3.6867955E+06 1.14440180776E-04 -3.81742454869E-05 1.81611484823E-05 -9.07652836528E-06 3.94465933598E-06 -1.13104175087E-06
|
|
9.6378590E+05 5.35200827698E-04 -1.78517662885E-04 8.47957760114E-05 -4.24569669217E-05 1.84342565292E-05 -5.28248259186E-06
|
|
2.9791376E+05 2.07087980249E-03 -6.92586123200E-04 3.29763244337E-04 -1.64742642407E-04 7.16172022339E-05 -2.05379713027E-05
|
|
1.0338698E+05 7.02260563358E-03 -2.35780632386E-03 1.12056726736E-03 -5.61511197499E-04 2.43745816200E-04 -6.98356547366E-05
|
|
3.9115255E+04 2.13346862582E-02 -7.26162771589E-03 3.46869802149E-03 -1.73296112514E-03 7.53715404197E-04 -2.16195052282E-04
|
|
1.5831221E+04 5.81212207234E-02 -2.03343891636E-02 9.72003192926E-03 -4.88177243757E-03 2.11912827106E-03 -6.07051234134E-04
|
|
6.7653929E+03 1.37896749016E-01 -5.15603784650E-02 2.50120262359E-02 -1.25291294846E-02 5.45651579590E-03 -1.56583641476E-03
|
|
3.0236823E+03 2.65467096971E-01 -1.13230724818E-01 5.57964635101E-02 -2.82790426306E-02 1.22901050188E-02 -3.52030611167E-03
|
|
1.4021816E+03 3.55756803167E-01 -1.98148307849E-01 1.02917272532E-01 -5.22620478411E-02 2.28780793634E-02 -6.57493817514E-03
|
|
6.6607727E+02 2.50551579457E-01 -1.95216271737E-01 1.08222233039E-01 -5.71283265457E-02 2.49202834425E-02 -7.12926955571E-03
|
|
3.0047853E+02 5.09737166732E-02 1.46097161478E-01 -9.97000431683E-02 5.69516891799E-02 -2.48896033308E-02 7.08563299406E-03
|
|
1.5516535E+02 -4.81009349767E-03 5.79697641171E-01 -5.63408336232E-01 3.29458155863E-01 -1.50227264745E-01 4.35744239475E-02
|
|
7.9776475E+01 2.66433884743E-03 4.12430165721E-01 -4.88225836577E-01 3.39402001017E-01 -1.57194657755E-01 4.52951852801E-02
|
|
3.7180980E+01 -1.48042783048E-03 5.56759009666E-02 6.47420121466E-01 -6.80013358643E-01 3.46386948318E-01 -1.01462678298E-01
|
|
1.9582277E+01 8.36652674097E-04 -6.06393662547E-03 7.22465599741E-01 -9.40746634093E-01 5.33352442575E-01 -1.61823915161E-01
|
|
8.6490359E+00 -4.11930213143E-04 2.05986719471E-03 9.74684521978E-02 6.77826507312E-01 -5.44667709592E-01 1.77090109834E-01
|
|
4.4732684E+00 2.09282323197E-04 -1.05829206894E-03 -9.26300413574E-03 8.57940159387E-01 -9.76490469690E-01 3.33330578047E-01
|
|
1.5727172E+00 -7.22801353888E-05 3.49462788507E-04 2.35675555381E-03 6.50893979559E-02 8.01607471051E-01 -3.72872456863E-01
|
|
7.2742584E-01 3.04568142620E-05 -1.39221447780E-04 -1.04722543267E-03 -9.11266762239E-03 6.88059878164E-01 -4.48293112416E-01
|
|
1.4401137E-01 -7.03205689937E-06 3.24543025919E-05 2.17268387157E-04 1.79881854117E-03 2.22892836604E-02 6.84486077940E-01
|
|
5.4696933E-02 2.93093126772E-06 -1.35272569340E-05 -9.00082993696E-05 -7.21610766152E-04 -5.74391037530E-03 5.29540578247E-01
|
|
Tl s
|
|
5.4696933E-02 1.00000000000E+00
|
|
Tl p
|
|
8.4903516E+04 1.72098453697E-04 -8.70148032347E-05 4.32025126966E-05 -1.76141393307E-05 3.78690255866E-06
|
|
2.0108565E+04 1.52146491409E-03 -7.68944809188E-04 3.82314093264E-04 -1.56819858616E-04 3.35844157669E-05
|
|
6.5288090E+03 8.60354795842E-03 -4.39988138615E-03 2.19042705558E-03 -8.93645729837E-04 1.92136548692E-04
|
|
2.4952142E+03 3.63317958000E-02 -1.88779987702E-02 9.44819212697E-03 -3.88139821147E-03 8.31393770346E-04
|
|
1.0578546E+03 1.16828284093E-01 -6.34392599998E-02 3.20342892324E-02 -1.31064398296E-02 2.81984252790E-03
|
|
4.8183325E+02 2.71243526580E-01 -1.56658909187E-01 8.05179296791E-02 -3.33181788932E-02 7.13704220808E-03
|
|
2.3099156E+02 3.94879023897E-01 -2.47109080287E-01 1.29388909101E-01 -5.31534685190E-02 1.14805711718E-02
|
|
1.1460187E+02 2.80734646725E-01 -9.18996786195E-02 3.43457144638E-02 -1.38670709783E-02 2.79951400983E-03
|
|
5.6345780E+01 6.33492371974E-02 4.13360668461E-01 -3.30488781951E-01 1.52574887643E-01 -3.28747438743E-02
|
|
2.8858154E+01 -5.86822670073E-04 5.61905854868E-01 -4.65763693192E-01 2.06692981583E-01 -4.57272373339E-02
|
|
1.4257420E+01 1.11079770865E-03 1.67093309247E-01 2.46699978542E-01 -1.59040372728E-01 3.80136272441E-02
|
|
7.1249109E+00 -6.96657924622E-04 2.73813594717E-03 7.28378358056E-01 -5.30942155433E-01 1.20267611631E-01
|
|
3.4904261E+00 2.98244118280E-04 2.63261493241E-03 2.59431271006E-01 -2.98899095918E-02 4.80307647957E-03
|
|
1.5777429E+00 -1.15462420426E-04 -1.01090285212E-03 1.07405868560E-02 7.22850229768E-01 -2.23034389036E-01
|
|
6.6465131E-01 4.02284149983E-05 2.58018668861E-04 1.18700234775E-03 4.38587304794E-01 -1.14362907475E-01
|
|
1.5479093E-01 -8.93963774886E-06 -6.73137176624E-05 -1.63546752181E-04 2.24330570167E-02 4.90448347891E-01
|
|
4.8201891E-02 3.18471482598E-06 2.39820674264E-05 5.17613427179E-05 -3.63649858952E-03 6.39941050470E-01
|
|
Tl p
|
|
4.8201891E-02 1.00000000000E+00
|
|
Tl d
|
|
4.4351057E+03 6.58500772465E-04 -3.41050833643E-04 1.13786104719E-04
|
|
1.3418293E+03 6.26968122060E-03 -3.28795959712E-03 1.10562073976E-03
|
|
5.2396706E+02 3.44059595753E-02 -1.81789819154E-02 6.09380078532E-03
|
|
2.3190630E+02 1.23315540218E-01 -6.69449009260E-02 2.26531628096E-02
|
|
1.1060211E+02 2.88837354381E-01 -1.58508085682E-01 5.34725284291E-02
|
|
5.4985007E+01 4.06777203037E-01 -2.10275021925E-01 7.06938033583E-02
|
|
2.8038853E+01 2.77550651689E-01 -7.34032847356E-03 -1.13884424152E-02
|
|
1.4122437E+01 6.84554739343E-02 3.98513596695E-01 -1.68810915133E-01
|
|
7.0047966E+00 3.35019650873E-03 5.04093054849E-01 -2.11228581649E-01
|
|
3.4026123E+00 6.21875705682E-04 1.94067853372E-01 8.90595209119E-02
|
|
1.5589903E+00 -1.62480755257E-04 1.55721718530E-02 4.68529334260E-01
|
|
6.6349200E-01 7.22118717880E-05 7.92254334994E-04 4.72674301332E-01
|
|
2.5380659E-01 -3.76882243446E-05 -2.84377089434E-04 1.67251828807E-01
|
|
1.3143792E-01 1.64723777223E-05 1.26133771701E-04 5.16583174606E-03
|
|
Tl d
|
|
1.3143792E-01 1.00000000000E+00
|
|
Tl f
|
|
4.6883901E+02 1.99695914156E-03
|
|
1.6331607E+02 1.73503873709E-02
|
|
6.9830068E+01 7.63321754844E-02
|
|
3.2496980E+01 2.06559866511E-01
|
|
1.5735686E+01 3.47427542168E-01
|
|
7.6001533E+00 3.76288367713E-01
|
|
3.5619156E+00 2.34188051487E-01
|
|
1.4998623E+00 6.07911923204E-02
|
|
end
|
|
basis "Pb_dyall_nrpvdz(fi)" SPHERICAL
|
|
Pb s
|
|
1.8891235E+07 1.69341826377E-05 -5.64932554427E-06 2.68677220104E-06 -1.34947396314E-06 5.93443980725E-07 -1.82942382657E-07
|
|
3.7642465E+06 1.14512230650E-04 -3.82181319967E-05 1.82099525721E-05 -9.13339778348E-06 4.03296447961E-06 -1.25275450105E-06
|
|
9.8776115E+05 5.33790610066E-04 -1.78168685826E-04 8.47376582826E-05 -4.25722060467E-05 1.87451845228E-05 -5.79424310240E-06
|
|
3.0607113E+05 2.06080905287E-03 -6.89597529563E-04 3.28794540241E-04 -1.64859502758E-04 7.27581892734E-05 -2.25693359425E-05
|
|
1.0638369E+05 6.97982967530E-03 -2.34495649983E-03 1.11595917919E-03 -5.61090576653E-04 2.47114471753E-04 -7.64461061089E-05
|
|
4.0284688E+04 2.11945859103E-02 -7.21727138452E-03 3.45213190579E-03 -1.73098622639E-03 7.64098714245E-04 -2.36922288582E-04
|
|
1.6314022E+04 5.77245078400E-02 -2.02046386607E-02 9.67096060909E-03 -4.87356883373E-03 2.14681218119E-03 -6.64320469401E-04
|
|
6.9754710E+03 1.36990760950E-01 -5.12170306925E-02 2.48771218152E-02 -1.25071465972E-02 5.52758189164E-03 -1.71413014166E-03
|
|
3.1190586E+03 2.64134656911E-01 -1.12587968151E-01 5.55475565129E-02 -2.82470151828E-02 1.24592404251E-02 -3.85616966417E-03
|
|
1.4469036E+03 3.55441677233E-01 -1.97474548804E-01 1.02665564846E-01 -5.23295462514E-02 2.32442462098E-02 -7.21718644173E-03
|
|
6.8753880E+02 2.52369767553E-01 -1.96601494719E-01 1.09092371071E-01 -5.77530151024E-02 2.55803145615E-02 -7.91227626163E-03
|
|
3.1103790E+02 5.22067009230E-02 1.39396034024E-01 -9.50052441117E-02 5.44566028657E-02 -2.41706465325E-02 7.44685547829E-03
|
|
1.6071157E+02 -4.73594134508E-03 5.77162813266E-01 -5.59259869464E-01 3.28229029070E-01 -1.51848321976E-01 4.75725316060E-02
|
|
8.2609017E+01 2.66342445339E-03 4.19019483998E-01 -4.98510477020E-01 3.46872837810E-01 -1.63341384572E-01 5.09775741401E-02
|
|
3.8481657E+01 -1.48903982073E-03 5.78224060262E-02 6.36584241751E-01 -6.70484133589E-01 3.47437267113E-01 -1.10296223175E-01
|
|
2.0302922E+01 8.51254242447E-04 -6.40791697275E-03 7.30818556721E-01 -9.57403636691E-01 5.51602405244E-01 -1.81006966420E-01
|
|
8.9977760E+00 -4.28023063544E-04 2.23506075008E-03 1.01350379083E-01 6.62370048819E-01 -5.41541465340E-01 1.90840654728E-01
|
|
4.6848731E+00 2.22651523306E-04 -1.16491205571E-03 -9.91672566572E-03 8.71489499134E-01 -1.01391298297E+00 3.78304100806E-01
|
|
1.6829695E+00 -8.02454187241E-05 4.00804634117E-04 2.61073296480E-03 7.02382210480E-02 7.83820415767E-01 -4.01582898495E-01
|
|
7.9659423E-01 3.48401541059E-05 -1.65039003415E-04 -1.18535998130E-03 -9.91120186972E-03 7.18293068128E-01 -5.13261526590E-01
|
|
1.7257048E-01 -8.29285351831E-06 3.95161180408E-05 2.54879622903E-04 1.96585469755E-03 2.51205549806E-02 7.23862113672E-01
|
|
6.6934672E-02 3.35344153545E-06 -1.60053708784E-05 -1.01771913115E-04 -7.68551387022E-04 -5.91002915455E-03 5.22710114995E-01
|
|
Pb s
|
|
6.6934672E-02 1.00000000000E+00
|
|
Pb p
|
|
8.9372874E+04 1.64446595419E-04 -8.32773840282E-05 4.15326304951E-05 -1.72614016569E-05 4.27613284425E-06
|
|
2.1166564E+04 1.45449248335E-03 -7.36336315938E-04 3.67512139840E-04 -1.53697470812E-04 3.78938252808E-05
|
|
6.8724860E+03 8.23515325654E-03 -4.21702407463E-03 2.10870643033E-03 -8.76976852833E-04 2.17261492687E-04
|
|
2.6268204E+03 3.48699040133E-02 -1.81373798469E-02 9.11129414476E-03 -3.81615598449E-03 9.41059743428E-04
|
|
1.1138311E+03 1.12752518548E-01 -6.12282380003E-02 3.10487196980E-02 -1.29493365490E-02 3.21046471445E-03
|
|
5.0750018E+02 2.64567602973E-01 -1.52713997622E-01 7.87418432975E-02 -3.32191573179E-02 8.19153706361E-03
|
|
2.4338980E+02 3.92923898169E-01 -2.46040362767E-01 1.29481834285E-01 -5.42399144471E-02 1.35073472323E-02
|
|
1.2081366E+02 2.89185691285E-01 -1.05524127925E-01 4.28094976780E-02 -1.78321490125E-02 4.17183826651E-03
|
|
5.9503848E+01 6.91240908677E-02 3.92601519300E-01 -3.14740583450E-01 1.48435275115E-01 -3.67849706850E-02
|
|
3.0566269E+01 -4.41994454540E-04 5.69825564687E-01 -4.79731509477E-01 2.18125529005E-01 -5.58320918607E-02
|
|
1.5242943E+01 1.28378569572E-03 1.82295582739E-01 2.04290580612E-01 -1.37816584886E-01 3.89202198573E-02
|
|
7.6526142E+00 -8.00083333584E-04 5.00595138498E-03 7.30483752483E-01 -5.43537831139E-01 1.41944334705E-01
|
|
3.7964556E+00 3.48697812177E-04 2.53270952034E-03 2.87091674150E-01 -7.05926923444E-02 1.83597268926E-02
|
|
1.7171991E+00 -1.36371785154E-04 -9.77515460353E-04 1.50344550711E-02 7.22308124216E-01 -2.65187698816E-01
|
|
7.3900065E-01 4.91496588595E-05 2.54159269258E-04 8.72883603008E-04 4.56838555192E-01 -1.37782770572E-01
|
|
1.8457538E-01 -1.15429049789E-05 -6.98502315721E-05 -1.09551556963E-04 2.45279941760E-02 5.48954849095E-01
|
|
5.9719133E-02 4.05936944388E-06 2.48632515226E-05 2.76037423955E-05 -3.55353399334E-03 5.91176400392E-01
|
|
Pb p
|
|
5.9719133E-02 1.00000000000E+00
|
|
Pb d
|
|
4.7253332E+03 6.08151802941E-04 -3.16990224772E-04 1.10397761765E-04
|
|
1.4298499E+03 5.81047461665E-03 -3.06586593267E-03 1.07707960359E-03
|
|
5.5853227E+02 3.21293872369E-02 -1.70772209449E-02 5.97661801588E-03
|
|
2.4742919E+02 1.16520264090E-01 -6.35975973000E-02 2.24825959301E-02
|
|
1.1817925E+02 2.78256720583E-01 -1.53793084382E-01 5.41851002539E-02
|
|
5.8874763E+01 4.03770605213E-01 -2.12318645054E-01 7.47817884601E-02
|
|
3.0125180E+01 2.90094902912E-01 -2.86348930365E-02 -3.50872872280E-03
|
|
1.5258381E+01 7.76009951958E-02 3.76398306017E-01 -1.68011372186E-01
|
|
7.6204479E+00 4.30505732466E-03 5.11857007557E-01 -2.27677473046E-01
|
|
3.7467572E+00 7.05680817605E-04 2.13864941300E-01 6.72619685011E-02
|
|
1.7364209E+00 -1.93050022477E-04 2.01352194275E-02 4.71547245691E-01
|
|
7.5444283E-01 8.91950149005E-05 5.79027644304E-04 4.82444150076E-01
|
|
2.9525074E-01 -4.79172901935E-05 -1.74039695767E-04 1.60063295282E-01
|
|
1.5871753E-01 2.14104149449E-05 7.30201435838E-05 4.41446717926E-03
|
|
Pb d
|
|
1.5871753E-01 1.00000000000E+00
|
|
Pb f
|
|
4.9541843E+02 1.90475353961E-03
|
|
1.7273353E+02 1.66685736481E-02
|
|
7.3972102E+01 7.41393455979E-02
|
|
3.4500223E+01 2.02864886482E-01
|
|
1.6763403E+01 3.45563400308E-01
|
|
8.1368947E+00 3.77972238565E-01
|
|
3.8410555E+00 2.36071864098E-01
|
|
1.6376618E+00 6.06821407877E-02
|
|
end
|
|
basis "Bi_dyall_nrpvdz(fi)" SPHERICAL
|
|
Bi s
|
|
1.9498282E+07 1.65553218007E-05 -5.52574968512E-06 2.63240852793E-06 -1.32662707746E-06 5.93065474740E-07 -1.94618078244E-07
|
|
3.9208587E+06 1.11576152680E-04 -3.72606331743E-05 1.77745032887E-05 -8.94587074947E-06 4.00176679173E-06 -1.31357231456E-06
|
|
1.0338384E+06 5.17853004823E-04 -1.72958025092E-04 8.23721407114E-05 -4.15299156368E-05 1.85624424563E-05 -6.09087390950E-06
|
|
3.2138407E+05 1.99463156474E-03 -6.67752036440E-04 3.18799716241E-04 -1.60392676855E-04 7.17658339975E-05 -2.35593652997E-05
|
|
1.1188309E+05 6.75016595766E-03 -2.26900362011E-03 1.08117947096E-03 -5.45511027869E-04 2.43781183432E-04 -7.99841154684E-05
|
|
4.2398017E+04 2.05152702141E-02 -6.98542202349E-03 3.34555022857E-03 -1.68333338000E-03 7.53505854336E-04 -2.47398223713E-04
|
|
1.7162883E+04 5.60543553456E-02 -1.96114235783E-02 9.39735677942E-03 -4.75178924610E-03 2.12365603901E-03 -6.96723035530E-04
|
|
7.3302154E+03 1.33770276751E-01 -4.98940617485E-02 2.42580583215E-02 -1.22382306671E-02 5.48496940098E-03 -1.80148221673E-03
|
|
3.2722913E+03 2.60322022499E-01 -1.10471240979E-01 5.45286633915E-02 -2.78165762689E-02 1.24480378197E-02 -4.08437130989E-03
|
|
1.5149646E+03 3.55621952890E-01 -1.95676609247E-01 1.01713385458E-01 -5.20212868156E-02 2.34304803735E-02 -7.70483287497E-03
|
|
7.1857076E+02 2.58311026360E-01 -2.00725848256E-01 1.11276048478E-01 -5.90341255816E-02 2.65412800882E-02 -8.70898754613E-03
|
|
3.2647365E+02 5.55641934137E-02 1.23195011259E-01 -8.32437021770E-02 4.79481051561E-02 -2.15829686565E-02 7.06083878162E-03
|
|
1.6838783E+02 -4.52191491473E-03 5.72830692323E-01 -5.49928726591E-01 3.23391826172E-01 -1.51632863174E-01 5.03012141298E-02
|
|
8.6269281E+01 2.63919987457E-03 4.33624586983E-01 -5.18824662863E-01 3.60274546818E-01 -1.72363976988E-01 5.71486764670E-02
|
|
3.9958942E+01 -1.48681492495E-03 6.20086053498E-02 6.17924358019E-01 -6.51805242531E-01 3.43309980859E-01 -1.15841442665E-01
|
|
2.1121935E+01 8.63801074964E-04 -7.18740725227E-03 7.44444596758E-01 -9.80378643803E-01 5.73366764341E-01 -1.99451622767E-01
|
|
9.3738387E+00 -4.43692939968E-04 2.58352051816E-03 1.06783281989E-01 6.40935668004E-01 -5.33003921709E-01 1.99434844283E-01
|
|
4.9119966E+00 2.36241177614E-04 -1.35788363909E-03 -1.08300639843E-02 8.88958900469E-01 -1.05419896021E+00 4.21363488840E-01
|
|
1.7939599E+00 -8.84519402201E-05 4.84244777689E-04 2.93695542630E-03 7.59813156853E-02 7.67617252808E-01 -4.24905576292E-01
|
|
8.6768710E-01 3.94940908680E-05 -2.06147068590E-04 -1.35787006689E-03 -1.09229039946E-02 7.45793843608E-01 -5.71018172750E-01
|
|
2.0140057E-01 -9.55588788499E-06 4.99612780515E-05 2.98840129300E-04 2.14048872708E-03 2.78972589477E-02 7.53313795847E-01
|
|
7.9292176E-02 3.75730199233E-06 -1.97046376816E-05 -1.15208658699E-04 -8.19493937354E-04 -6.02276042307E-03 5.22661556508E-01
|
|
Bi s
|
|
7.9292176E-02 1.00000000000E+00
|
|
Bi p
|
|
9.3319081E+04 1.59280419270E-04 -8.07877419326E-05 4.04650035521E-05 -1.71298022409E-05 4.68121410559E-06
|
|
2.2100796E+04 1.40924652219E-03 -7.14617922567E-04 3.58068034441E-04 -1.52534489631E-04 4.14734899976E-05
|
|
7.1759270E+03 7.98612689002E-03 -4.09520201039E-03 2.05656412286E-03 -8.71169097608E-04 2.38082909028E-04
|
|
2.7429812E+03 3.38798033580E-02 -1.76442658984E-02 8.89756421562E-03 -3.79596822563E-03 1.03233976601E-03
|
|
1.1632153E+03 1.09978393398E-01 -5.97539953783E-02 3.04273266861E-02 -1.29260189004E-02 3.53535063138E-03
|
|
5.3012637E+02 2.59954213768E-01 -1.50077078435E-01 7.76560340752E-02 -3.33705126862E-02 9.07536490715E-03
|
|
2.5431724E+02 3.91364555565E-01 -2.45265855635E-01 1.29679745744E-01 -5.53496286847E-02 1.52086089206E-02
|
|
1.2629361E+02 2.94883726202E-01 -1.14657158188E-01 4.85684579887E-02 -2.07051168487E-02 5.37213493856E-03
|
|
6.2303577E+01 7.32992096309E-02 3.78019122245E-01 -3.04332373058E-01 1.46464505271E-01 -4.00405296820E-02
|
|
3.2079318E+01 -2.80918663647E-04 5.74469262573E-01 -4.88933102787E-01 2.27323926979E-01 -6.43199849156E-02
|
|
1.6100910E+01 1.39923833381E-03 1.93258838720E-01 1.75640748631E-01 -1.24178073407E-01 3.94374628530E-02
|
|
8.1102960E+00 -8.72018314821E-04 6.79423076657E-03 7.31469600858E-01 -5.56066210330E-01 1.60850550838E-01
|
|
4.0554747E+00 3.87343972935E-04 2.45151878819E-03 3.05265843247E-01 -9.71236669096E-02 2.90987497879E-02
|
|
1.8453746E+00 -1.54694139938E-04 -9.67853717575E-04 1.80520689046E-02 7.23093592910E-01 -3.00442939844E-01
|
|
8.1145351E-01 5.75778779076E-05 2.57616106939E-04 6.83471722557E-04 4.67348805864E-01 -1.57433042561E-01
|
|
2.1670391E-01 -1.40680361269E-05 -7.31289896679E-05 -8.03401736612E-05 2.63121987156E-02 5.83677336944E-01
|
|
7.1643127E-02 4.80592872799E-06 2.56843771672E-05 1.02892254264E-05 -3.24807874552E-03 5.66499851620E-01
|
|
Bi p
|
|
7.1643127E-02 1.00000000000E+00
|
|
Bi d
|
|
4.9994645E+03 5.69833397497E-04 -2.98896289558E-04 1.08083415455E-04
|
|
1.5129918E+03 5.45982141341E-03 -2.89811385679E-03 1.05765133962E-03
|
|
5.9117292E+02 3.03751820167E-02 -1.62412174949E-02 5.90246686216E-03
|
|
2.6208464E+02 1.11212938503E-01 -6.10299857617E-02 2.24118090101E-02
|
|
1.2532668E+02 2.69733852029E-01 -1.50105445316E-01 5.49365734063E-02
|
|
6.2543761E+01 4.00762454816E-01 -2.13660516692E-01 7.83173729306E-02
|
|
3.2088902E+01 2.99801613521E-01 -4.50762867062E-02 3.08495859917E-03
|
|
1.6328440E+01 8.54154478341E-02 3.58263164679E-01 -1.67646974638E-01
|
|
8.2009946E+00 5.27109076586E-03 5.16980269675E-01 -2.41635982166E-01
|
|
4.0690229E+00 7.60689476622E-04 2.29618384726E-01 5.01875188905E-02
|
|
1.9049908E+00 -2.13913551418E-04 2.40583903722E-02 4.75456509716E-01
|
|
8.4234724E-01 1.01977874138E-04 4.16600419775E-04 4.89301718261E-01
|
|
3.3520472E-01 -5.68439657073E-05 -8.94005619749E-05 1.53240217997E-01
|
|
1.8800264E-01 2.62631591980E-05 2.85465984162E-05 3.85611062242E-03
|
|
Bi d
|
|
1.8800264E-01 1.00000000000E+00
|
|
Bi f
|
|
5.2248140E+02 1.82183954655E-03
|
|
1.8232745E+02 1.60498757503E-02
|
|
7.8190974E+01 7.21267785378E-02
|
|
3.6542751E+01 1.99418852163E-01
|
|
1.7812368E+01 3.43762206863E-01
|
|
8.6858904E+00 3.79517533198E-01
|
|
4.1275979E+00 2.37877705086E-01
|
|
1.7802383E+00 6.05962408057E-02
|
|
end
|
|
basis "Po_dyall_nrpvdz(fi)" SPHERICAL
|
|
Po s
|
|
1.9546190E+07 1.69895163870E-05 -5.67384752087E-06 2.70656258767E-06 -1.36862830259E-06 6.20263092968E-07 -2.13086918002E-07
|
|
3.9332379E+06 1.14487727930E-04 -3.82568267710E-05 1.82725451724E-05 -9.22834622302E-06 4.18493479702E-06 -1.43796080536E-06
|
|
1.0367216E+06 5.32092894588E-04 -1.77813251767E-04 8.47998032082E-05 -4.28981610746E-05 1.94379402982E-05 -6.67741574244E-06
|
|
3.2215221E+05 2.04846889455E-03 -6.86254419227E-04 3.28036791159E-04 -1.65614775809E-04 7.51221626308E-05 -2.58139909394E-05
|
|
1.1221618E+05 6.92338074317E-03 -2.32879955042E-03 1.11123905420E-03 -5.62562888887E-04 2.54862245022E-04 -8.75466386012E-05
|
|
4.2557661E+04 2.09982586037E-02 -7.15755947507E-03 3.43232827345E-03 -1.73307024456E-03 7.86452453531E-04 -2.70275524586E-04
|
|
1.7252894E+04 5.71647277556E-02 -2.00277947896E-02 9.61190897390E-03 -4.87672771256E-03 2.20951060307E-03 -7.58971046448E-04
|
|
7.3821013E+03 1.35765522041E-01 -5.07712614082E-02 2.47215865648E-02 -1.25171031331E-02 5.68742677662E-03 -1.95512949116E-03
|
|
3.3024650E+03 2.62374441419E-01 -1.11784673929E-01 5.52932583247E-02 -2.83058103758E-02 1.28419458290E-02 -4.41220640134E-03
|
|
1.5325983E+03 3.54989907597E-01 -1.96643639394E-01 1.02447814129E-01 -5.26017852958E-02 2.40224388346E-02 -8.26717037128E-03
|
|
7.2867906E+02 2.54748557542E-01 -1.98473423510E-01 1.10405152001E-01 -5.88014861793E-02 2.68036410859E-02 -9.21498620570E-03
|
|
3.3111346E+02 5.39222605049E-02 1.30333430972E-01 -8.88716848257E-02 5.12742007526E-02 -2.34250159087E-02 8.04813537916E-03
|
|
1.7120140E+02 -4.59813908036E-03 5.73636135643E-01 -5.54147543750E-01 3.27783954070E-01 -1.55980888866E-01 5.41453276821E-02
|
|
8.8003659E+01 2.65779044272E-03 4.27802176421E-01 -5.13196991282E-01 3.58529837685E-01 -1.74079457843E-01 6.05591492824E-02
|
|
4.1063204E+01 -1.50488352412E-03 6.09069624252E-02 6.20151289822E-01 -6.57553424882E-01 3.51788292292E-01 -1.24670242902E-01
|
|
2.1731252E+01 8.76917207022E-04 -6.82669238198E-03 7.43485003508E-01 -9.85630747467E-01 5.86665170758E-01 -2.13840824107E-01
|
|
9.7069952E+00 -4.57777547112E-04 2.48464277580E-03 1.08021769244E-01 6.36148092765E-01 -5.39304182960E-01 2.11579889254E-01
|
|
5.1168759E+00 2.47681916785E-04 -1.33160077659E-03 -1.09849832612E-02 8.95014623299E-01 -1.08456383074E+00 4.58976179224E-01
|
|
1.9065546E+00 -9.57504026217E-05 4.90783608840E-04 3.04759200725E-03 8.01093229518E-02 7.58649190681E-01 -4.47907357461E-01
|
|
9.3897470E-01 4.34936542000E-05 -2.12038385814E-04 -1.43199648195E-03 -1.14457350009E-02 7.68512721904E-01 -6.22251986205E-01
|
|
2.3072399E-01 -1.06044257740E-05 5.16642400924E-05 3.18932702656E-04 2.20614590347E-03 3.03568600437E-02 7.77921358543E-01
|
|
9.1850536E-02 4.05684458861E-06 -1.98751321868E-05 -1.18579350396E-04 -8.30461233491E-04 -6.00953334362E-03 5.25342842368E-01
|
|
Po s
|
|
9.1850536E-02 1.00000000000E+00
|
|
Po p
|
|
9.6351456E+04 1.57241920429E-04 -7.98808929932E-05 4.01749987985E-05 -1.73070711735E-05 5.09103108784E-06
|
|
2.2818732E+04 1.39141738441E-03 -7.06721763851E-04 3.55530780976E-04 -1.54113774381E-04 4.50940412542E-05
|
|
7.4090678E+03 7.88827107850E-03 -4.05123877983E-03 2.04282888508E-03 -8.80624030542E-04 2.59055943056E-04
|
|
2.8321889E+03 3.34929666309E-02 -1.74687419161E-02 8.84428910617E-03 -3.83956783252E-03 1.12373871496E-03
|
|
1.2011212E+03 1.08901676550E-01 -5.92437070177E-02 3.02911098491E-02 -1.30959252781E-02 3.85566725764E-03
|
|
5.4747430E+02 2.58178943222E-01 -1.49229898434E-01 7.75261662233E-02 -3.39020411159E-02 9.92259889796E-03
|
|
2.6269346E+02 3.90738337748E-01 -2.45237761734E-01 1.30231988399E-01 -5.65850293576E-02 1.67401763859E-02
|
|
1.3049771E+02 2.97035082082E-01 -1.18117813473E-01 5.08626881889E-02 -2.20709765032E-02 6.16521866179E-03
|
|
6.4436675E+01 7.49140146516E-02 3.73081588719E-01 -3.02110843025E-01 1.48186093995E-01 -4.36219492849E-02
|
|
3.3219180E+01 -2.22442977717E-04 5.76018807905E-01 -4.93484129836E-01 2.34118110134E-01 -7.14484874210E-02
|
|
1.6714108E+01 1.44984232273E-03 1.97151653221E-01 1.67131770375E-01 -1.22349169675E-01 4.23542050885E-02
|
|
8.4414248E+00 -9.09853000315E-04 7.29254348549E-03 7.33926100185E-01 -5.71323253673E-01 1.78651438855E-01
|
|
4.2359547E+00 4.14060435745E-04 2.47761945404E-03 3.09023550567E-01 -1.02811317004E-01 3.36781296544E-02
|
|
1.9518299E+00 -1.70783888585E-04 -1.01959669818E-03 1.86974729062E-02 7.28650114709E-01 -3.34222623002E-01
|
|
8.7687927E-01 6.52403360849E-05 2.81561189954E-04 7.36397968701E-04 4.66229897844E-01 -1.68673013967E-01
|
|
2.4871361E-01 -1.63908386146E-05 -8.05310920802E-05 -1.07344850030E-04 2.71129112150E-02 6.10925890767E-01
|
|
8.3543602E-02 5.40885488340E-06 2.78018489026E-05 1.02415689794E-05 -2.74229798660E-03 5.48496080942E-01
|
|
Po p
|
|
8.3543602E-02 1.00000000000E+00
|
|
Po d
|
|
5.2636705E+03 5.39234494275E-04 -2.84602041003E-04 1.06400399270E-04
|
|
1.5931671E+03 5.17886194968E-03 -2.76507029942E-03 1.04356077959E-03
|
|
6.2263993E+02 2.89604126127E-02 -1.55763269537E-02 5.85310332870E-03
|
|
2.7620407E+02 1.06892759557E-01 -5.89760321069E-02 2.23975166296E-02
|
|
1.3220457E+02 2.62637624361E-01 -1.47123638539E-01 5.56922634123E-02
|
|
6.6072729E+01 3.97884820744E-01 -2.14636737494E-01 8.14702785037E-02
|
|
3.3974724E+01 3.07589907273E-01 -5.83122523553E-02 8.78664274897E-03
|
|
1.7356332E+01 9.22216379652E-02 3.43040446263E-01 -1.67562378916E-01
|
|
8.7591977E+00 6.22450843176E-03 5.20564980893E-01 -2.53951746368E-01
|
|
4.3778371E+00 7.97193291349E-04 2.42473539190E-01 3.62764650286E-02
|
|
2.0684386E+00 -2.28411124731E-04 2.74510414629E-02 4.80012393525E-01
|
|
9.2868258E-01 1.11808403499E-04 2.90316961072E-04 4.94139986969E-01
|
|
3.7434380E-01 -6.48779969557E-05 -2.17644421849E-05 1.46931016284E-01
|
|
2.1893590E-01 3.11279523318E-05 -1.15417422621E-05 3.42205272289E-03
|
|
Po d
|
|
2.1893590E-01 1.00000000000E+00
|
|
Po f
|
|
5.4999882E+02 1.74716723551E-03
|
|
1.9208769E+02 1.54879828523E-02
|
|
8.2482513E+01 7.02794763160E-02
|
|
3.8622427E+01 1.96212254637E-01
|
|
1.8881405E+01 3.42036232338E-01
|
|
9.2464471E+00 3.80939293236E-01
|
|
4.4210741E+00 2.39588251818E-01
|
|
1.9271995E+00 6.05208424170E-02
|
|
end
|
|
basis "At_dyall_nrpvdz(fi)" SPHERICAL
|
|
At s
|
|
1.9726006E+07 1.72204053662E-05 -5.75434286639E-06 2.74847073947E-06 -1.39448005887E-06 6.40296226924E-07 -2.28383130823E-07
|
|
3.9827124E+06 1.15828861281E-04 -3.87264032573E-05 1.85201350999E-05 -9.38512113230E-06 4.31201523364E-06 -1.53815133026E-06
|
|
1.0525073E+06 5.36679213788E-04 -1.79454723180E-04 8.56926471699E-05 -4.34946791969E-05 1.99676394278E-05 -7.12196459101E-06
|
|
3.2776807E+05 2.06143283205E-03 -6.90981730212E-04 3.30711776429E-04 -1.67534094523E-04 7.69922985538E-05 -2.74650511699E-05
|
|
1.1435696E+05 6.95414287771E-03 -2.34067444687E-03 1.11835642287E-03 -5.68050922445E-04 2.60736691195E-04 -9.29966708804E-05
|
|
4.3431920E+04 2.10537913437E-02 -7.18077752424E-03 3.44781557688E-03 -1.74685797298E-03 8.03136764621E-04 -2.86518492021E-04
|
|
1.7630027E+04 5.72206030593E-02 -2.00625054822E-02 9.64137645082E-03 -4.90793440068E-03 2.25294434517E-03 -8.03587992876E-04
|
|
7.5529879E+03 1.35678696188E-01 -5.07711870218E-02 2.47535263450E-02 -1.25767685655E-02 5.78978199896E-03 -2.06599056448E-03
|
|
3.3831609E+03 2.61902452313E-01 -1.11661604827E-01 5.53086208566E-02 -2.84079097271E-02 1.30584646189E-02 -4.65926517014E-03
|
|
1.5719158E+03 3.54423569058E-01 -1.96296890881E-01 1.02397157178E-01 -5.27644036960E-02 2.44152016269E-02 -8.72071930380E-03
|
|
7.4826158E+02 2.55036684394E-01 -1.98840455375E-01 1.10764346324E-01 -5.91801404302E-02 2.73361681215E-02 -9.76563167176E-03
|
|
3.4110615E+02 5.44691441379E-02 1.26850664358E-01 -8.65464528179E-02 5.00960839686E-02 -2.31877382452E-02 8.29321382830E-03
|
|
1.7641289E+02 -4.46030694060E-03 5.71967297100E-01 -5.52036596022E-01 3.27805882294E-01 -1.58107903283E-01 5.69495666475E-02
|
|
9.0705036E+01 2.61875459044E-03 4.31412140367E-01 -5.19368123740E-01 3.63723306374E-01 -1.79103406625E-01 6.48348086997E-02
|
|
4.2370404E+01 -1.49147094469E-03 6.22810135446E-02 6.12789603147E-01 -6.52147400543E-01 3.54082283061E-01 -1.30686823925E-01
|
|
2.2456196E+01 8.75849927598E-04 -7.00769901813E-03 7.49061946001E-01 -9.98594732465E-01 6.03899168195E-01 -2.28664578342E-01
|
|
1.0068178E+01 -4.64871913505E-04 2.59897985295E-03 1.11157510493E-01 6.24456024326E-01 -5.39260309631E-01 2.19856329744E-01
|
|
5.3379916E+00 2.55964845819E-04 -1.41071533030E-03 -1.15006979324E-02 9.05539083144E-01 -1.11819734114E+00 4.96485180292E-01
|
|
2.0200471E+00 -1.01917107764E-04 5.35392080527E-04 3.25691234036E-03 8.48414783614E-02 7.50285877892E-01 -4.68487223653E-01
|
|
1.0120358E+00 4.71202838706E-05 -2.35674435218E-04 -1.55116411689E-03 -1.21949467649E-02 7.89389601341E-01 -6.69196794114E-01
|
|
2.6053564E-01 -1.15208796039E-05 5.73953129897E-05 3.48624859452E-04 2.29458064989E-03 3.28121689373E-02 7.99393231566E-01
|
|
1.0465173E-01 4.29929761147E-06 -2.15849627640E-05 -1.25305342280E-04 -8.53056440299E-04 -5.98613796391E-03 5.29066448035E-01
|
|
At s
|
|
1.0465173E-01 1.00000000000E+00
|
|
At p
|
|
9.7792322E+04 1.59850265782E-04 -8.13377126933E-05 4.10604655325E-05 -1.79833026495E-05 5.60417855457E-06
|
|
2.3160241E+04 1.41433350030E-03 -7.19499053505E-04 3.63483454547E-04 -1.60162025042E-04 4.96581003622E-05
|
|
7.5199645E+03 8.01526530162E-03 -4.12377609360E-03 2.08739123818E-03 -9.14912343259E-04 2.85199444870E-04
|
|
2.8745562E+03 3.40068239011E-02 -1.77699823226E-02 9.03537975250E-03 -3.98727182753E-03 1.23645022143E-03
|
|
1.2190808E+03 1.10380071043E-01 -6.01918887814E-02 3.09000867808E-02 -1.35847898999E-02 4.23863508028E-03
|
|
5.5565231E+02 2.60749389362E-01 -1.51133745573E-01 7.88860398053E-02 -3.50699944096E-02 1.08756727231E-02
|
|
2.6664081E+02 3.91706744070E-01 -2.46502826634E-01 1.31426962505E-01 -5.80854373850E-02 1.82167005767E-02
|
|
1.3248819E+02 2.93867143477E-01 -1.13111308847E-01 4.79053226380E-02 -2.09960926478E-02 6.16737299807E-03
|
|
6.5403652E+01 7.24545353374E-02 3.83283020613E-01 -3.12862960778E-01 1.56148671854E-01 -4.87496093484E-02
|
|
3.3703337E+01 -3.73052942626E-04 5.73401911229E-01 -4.91537451292E-01 2.37409493309E-01 -7.69540697021E-02
|
|
1.6898992E+01 1.40376535116E-03 1.89835912590E-01 1.89988618133E-01 -1.40400174317E-01 5.14555264017E-02
|
|
8.5529516E+00 -8.94918051695E-04 5.57010817166E-03 7.39585070132E-01 -5.91611890910E-01 1.96913195145E-01
|
|
4.2753326E+00 4.21284322371E-04 2.71345367234E-03 2.90606684666E-01 -7.34316007422E-02 2.50691273336E-02
|
|
2.0151725E+00 -1.83097378614E-04 -1.19520795996E-03 1.51294986571E-02 7.42458557037E-01 -3.70934457398E-01
|
|
9.2577719E-01 7.13638349601E-05 3.51067350450E-04 1.25498043669E-03 4.45057639791E-01 -1.64548490141E-01
|
|
2.7928990E-01 -1.83514281018E-05 -9.89135549305E-05 -2.46994009987E-04 2.60694214803E-02 6.35984094276E-01
|
|
9.5115911E-02 5.79778110791E-06 3.31683786000E-05 4.32673230574E-05 -1.93380046783E-03 5.30729603569E-01
|
|
At p
|
|
9.5115911E-02 1.00000000000E+00
|
|
At d
|
|
5.5212648E+03 5.14084477104E-04 -2.72975306740E-04 1.05141450696E-04
|
|
1.6712480E+03 4.94787730850E-03 -2.65684871257E-03 1.03321036849E-03
|
|
6.5327446E+02 2.77899550292E-02 -1.50338461503E-02 5.82060490219E-03
|
|
2.8995118E+02 1.03283554604E-01 -5.72898586645E-02 2.24195408504E-02
|
|
1.3890074E+02 2.56582498758E-01 -1.44651340252E-01 5.64347028371E-02
|
|
6.9509808E+01 3.95154147407E-01 -2.15396071412E-01 8.43322835432E-02
|
|
3.5810608E+01 3.14001410470E-01 -6.93048021291E-02 1.38337464478E-02
|
|
1.8357443E+01 9.82455005666E-02 3.29989011366E-01 -1.67647603590E-01
|
|
9.3035680E+00 7.15530189411E-03 5.23190231250E-01 -2.65090425806E-01
|
|
4.6785923E+00 8.21282240609E-04 2.53208252012E-01 2.45830597096E-02
|
|
2.2292239E+00 -2.38110021209E-04 3.04104914577E-02 4.84976568457E-01
|
|
1.0144143E+00 1.18773052470E-04 1.92160626867E-04 4.97576166912E-01
|
|
4.1311182E-01 -7.04139278955E-05 3.15889240432E-05 1.41166425947E-01
|
|
2.4798955E-01 3.46053529825E-05 -4.75094912839E-05 3.09563220309E-03
|
|
At d
|
|
2.4798955E-01 1.00000000000E+00
|
|
At f
|
|
5.7796309E+02 1.67967505372E-03
|
|
2.0201017E+02 1.49765136926E-02
|
|
8.6844615E+01 6.85813304481E-02
|
|
4.0738085E+01 1.93229980435E-01
|
|
1.9969773E+01 3.40393345651E-01
|
|
9.8180970E+00 3.82249603755E-01
|
|
4.7211989E+00 2.41194764289E-01
|
|
2.0783233E+00 6.04502762254E-02
|
|
end
|
|
basis "Rn_dyall_nrpvdz(fi)" SPHERICAL
|
|
Rn s
|
|
1.9658413E+07 1.75916782733E-05 -5.88167534985E-06 2.81281713097E-06 -1.43183866697E-06 6.65693204959E-07 -2.45055867714E-07
|
|
4.0026480E+06 1.17903704417E-04 -3.94426478616E-05 1.88858598830E-05 -9.60235524107E-06 4.46719186666E-06 -1.64443622917E-06
|
|
1.0626238E+06 5.44239770631E-04 -1.82085488443E-04 8.70593511613E-05 -4.43336426817E-05 2.06079651734E-05 -7.58628886002E-06
|
|
3.3192951E+05 2.08419525320E-03 -6.99031188816E-04 3.34972982960E-04 -1.70261160695E-04 7.92277349043E-05 -2.91647921604E-05
|
|
1.1607348E+05 7.01317177778E-03 -2.36199724322E-03 1.13000505914E-03 -5.75847798109E-04 2.67628986334E-04 -9.85228174615E-05
|
|
4.4167061E+04 2.11833022747E-02 -7.23012212854E-03 3.47577581891E-03 -1.76696489407E-03 8.22584465261E-04 -3.02812652002E-04
|
|
1.7957975E+04 5.74491836395E-02 -2.01588659150E-02 9.70078263146E-03 -4.95433751102E-03 2.30276354492E-03 -8.47802413571E-04
|
|
7.7044060E+03 1.35961380781E-01 -5.09293742032E-02 2.48625046475E-02 -1.26754397961E-02 5.90862507492E-03 -2.17549882665E-03
|
|
3.4550986E+03 2.62008614855E-01 -1.11841807561E-01 5.54814461460E-02 -2.85905704812E-02 1.33075811112E-02 -4.90157784247E-03
|
|
1.6069498E+03 3.54069450063E-01 -1.96380253581E-01 1.02585435316E-01 -5.30516008213E-02 2.48589808864E-02 -9.16059453183E-03
|
|
7.6562210E+02 2.54575620344E-01 -1.98630452602E-01 1.10864079541E-01 -5.94271340388E-02 2.77973240423E-02 -1.02577384624E-02
|
|
3.4938762E+02 5.44174385409E-02 1.26808426590E-01 -8.68211204064E-02 5.03931257362E-02 -2.36209650941E-02 8.74442618281E-03
|
|
1.8088289E+02 -4.45548039403E-03 5.71250285079E-01 -5.52129514994E-01 3.29320983023E-01 -1.60948929157E-01 5.97952131620E-02
|
|
9.3112575E+01 2.62837950806E-03 4.31777388410E-01 -5.21499464478E-01 3.66556319398E-01 -1.82921035771E-01 6.84966761896E-02
|
|
4.3638006E+01 -1.50507261788E-03 6.27731895222E-02 6.08763547734E-01 -6.50548615201E-01 3.58199402558E-01 -1.36880753016E-01
|
|
2.3157713E+01 8.89259854072E-04 -6.98062058396E-03 7.52380691926E-01 -1.00886411877E+00 6.19852770817E-01 -2.42338988309E-01
|
|
1.0429188E+01 -4.79276368376E-04 2.62707992188E-03 1.13604251016E-01 6.15586096903E-01 -5.41557889838E-01 2.27933948970E-01
|
|
5.5593870E+00 2.67868992092E-04 -1.44539304246E-03 -1.18713296626E-02 9.14156406532E-01 -1.14983822555E+00 5.32378989770E-01
|
|
2.1353495E+00 -1.09483198082E-04 5.63283279942E-04 3.41984723112E-03 8.92586352363E-02 7.44410315438E-01 -4.88504625280E-01
|
|
1.0863791E+00 5.13397527475E-05 -2.51333623771E-04 -1.64785152967E-03 -1.28591850248E-02 8.08075297005E-01 -7.12093626790E-01
|
|
2.9079783E-01 -1.25377507509E-05 6.09379288258E-05 3.72269903474E-04 2.35342553686E-03 3.51984505193E-02 8.19232077466E-01
|
|
1.1766979E-01 4.57266182852E-06 -2.24593923483E-05 -1.29469903214E-04 -8.67939239820E-04 -5.94533654887E-03 5.32652786417E-01
|
|
Rn s
|
|
1.1766979E-01 1.00000000000E+00
|
|
Rn p
|
|
9.5193214E+04 1.74690921689E-04 -8.90528352543E-05 4.51007865284E-05 -2.00915306336E-05 6.51898008372E-06
|
|
2.2545660E+04 1.54439378034E-03 -7.86883461437E-04 3.99399187549E-04 -1.78715679777E-04 5.76726586087E-05
|
|
7.3200908E+03 8.73319056226E-03 -4.50393317179E-03 2.28744042177E-03 -1.01973014516E-03 3.30891535996E-04
|
|
2.7977633E+03 3.68751154791E-02 -1.93264124564E-02 9.87718573330E-03 -4.42705062926E-03 1.42903431089E-03
|
|
1.1862938E+03 1.18453798144E-01 -6.49356085922E-02 3.34679648626E-02 -1.49689244160E-02 4.86207080606E-03
|
|
5.4049801E+02 2.74178541672E-01 -1.60021696644E-01 8.40898121125E-02 -3.79767686124E-02 1.22600009111E-02
|
|
2.5930854E+02 3.95765146072E-01 -2.50241399367E-01 1.33781867110E-01 -6.01929181665E-02 1.96620006770E-02
|
|
1.2884675E+02 2.76794179669E-01 -8.54231374573E-02 3.06615698249E-02 -1.29305109259E-02 3.74238600395E-03
|
|
6.3506083E+01 6.06456955819E-02 4.28671139180E-01 -3.55129421704E-01 1.79850128719E-01 -5.85899159040E-02
|
|
3.2585893E+01 -6.87032401506E-04 5.56418902842E-01 -4.66737298918E-01 2.28855299483E-01 -7.74233279089E-02
|
|
1.6039609E+01 1.04425139204E-03 1.57567493886E-01 2.91768236133E-01 -2.14161554067E-01 8.00507007879E-02
|
|
8.1031848E+00 -6.84742127936E-04 9.76278704626E-05 7.41952309008E-01 -6.12472144965E-01 2.13629776772E-01
|
|
3.8970369E+00 3.36884033187E-04 3.22120609421E-03 2.21407052910E-01 6.74333367120E-02 -3.20177820596E-02
|
|
1.9194845E+00 -1.64829220126E-04 -1.64536558335E-03 7.89186637018E-04 7.70068632128E-01 -4.17881406568E-01
|
|
9.0346782E-01 6.65975971126E-05 5.43379076921E-04 3.13716968699E-03 3.54336634594E-01 -1.04221099878E-01
|
|
3.0148183E-01 -1.80196477557E-05 -1.54664526608E-04 -7.25978722464E-04 1.74112688071E-02 6.66298213380E-01
|
|
1.0458067E-01 5.37691323908E-06 4.63939356390E-05 1.98449466549E-04 -1.17580211959E-03 4.97934602606E-01
|
|
Rn p
|
|
1.0458067E-01 1.00000000000E+00
|
|
Rn d
|
|
5.7732336E+03 4.93125841133E-04 -2.63396908718E-04 1.04217068201E-04
|
|
1.7476687E+03 4.75483233849E-03 -2.56745455622E-03 1.02573125598E-03
|
|
6.8325687E+02 2.68071520478E-02 -1.45850411116E-02 5.80109230133E-03
|
|
3.0340076E+02 1.00234306899E-01 -5.58929500305E-02 2.24716633972E-02
|
|
1.4544716E+02 2.51392557370E-01 -1.42603555242E-01 5.71724033693E-02
|
|
7.2868531E+01 3.92634990993E-01 -2.16046826442E-01 8.69716852883E-02
|
|
3.7603200E+01 3.19318341374E-01 -7.85148109093E-02 1.83114929943E-02
|
|
1.9334753E+01 1.03556003500E-01 3.18838470114E-01 -1.67950772780E-01
|
|
9.8360006E+00 8.04134263203E-03 5.25142475120E-01 -2.75291952148E-01
|
|
4.9729924E+00 8.37558822208E-04 2.62143803156E-01 1.47503269725E-02
|
|
2.3882953E+00 -2.45199404571E-04 3.29715780341E-02 4.90247779627E-01
|
|
1.0999688E+00 1.24364009065E-04 1.16897881276E-04 4.99848133370E-01
|
|
4.5172844E-01 -7.56368893207E-05 7.26452317749E-05 1.35890439138E-01
|
|
2.7870708E-01 3.82270974087E-05 -7.94833894914E-05 2.82324222146E-03
|
|
Rn d
|
|
2.7870708E-01 1.00000000000E+00
|
|
Rn f
|
|
6.0637638E+02 1.61840415640E-03
|
|
2.1209579E+02 1.45090630323E-02
|
|
9.1278064E+01 6.70143071109E-02
|
|
4.2889919E+01 1.90451066341E-01
|
|
2.1077433E+01 3.38831125750E-01
|
|
1.0400814E+01 3.83458022309E-01
|
|
5.0279317E+00 2.42705257686E-01
|
|
2.2335118E+00 6.03855708506E-02
|
|
end
|