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709 lines
31 KiB
Text
709 lines
31 KiB
Text
# $Id$
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basis "H_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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H s
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1.3010000E+01 1.96897753121E-02
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1.9620000E+00 1.37990530014E-01
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4.4460000E-01 4.78155377919E-01
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1.2200000E-01 5.01220868481E-01
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H s
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1.2200000E-01 1.00000000000E+00
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H s
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2.9740000E-02 1.00000000000E+00
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H p
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7.2700000E-01 1.00000000000E+00
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H p
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1.4100000E-01 1.00000000000E+00
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end
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basis "He_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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He s
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3.8360000E+01 2.38290660819E-02
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5.7700000E+00 1.54931620221E-01
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1.2400000E+00 4.69996873457E-01
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2.9760000E-01 5.12982071494E-01
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He s
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2.9760000E-01 1.00000000000E+00
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He s
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7.2550000E-02 1.00000000000E+00
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He p
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1.2750000E+00 1.00000000000E+00
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He p
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2.4730000E-01 1.00000000000E+00
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end
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basis "B_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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B s
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4.5700000E+03 6.73072716265E-04 -1.33534979078E-04
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6.8590000E+02 5.38702664525E-03 -1.10456581392E-03
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1.5650000E+02 2.72641122428E-02 -5.47024623424E-03
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4.4470000E+01 1.01603772890E-01 -2.19797146381E-02
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1.4480000E+01 2.72236333261E-01 -5.98077935694E-02
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5.1310000E+00 4.48294179383E-01 -1.38821388709E-01
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1.8980000E+00 2.89843644149E-01 -1.31202073095E-01
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3.3290000E-01 1.42973010968E-02 5.39979436954E-01
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1.0430000E-01 -3.48059640508E-03 5.80273065277E-01
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B s
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1.0430000E-01 1.00000000000E+00
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B s
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3.1050000E-02 1.00000000000E+00
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B p
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6.0010000E+00 3.55025508625E-02
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1.2410000E+00 1.98055209295E-01
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3.3640000E-01 5.05138098909E-01
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9.5380000E-02 4.79607559529E-01
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B p
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9.5380000E-02 1.00000000000E+00
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B p
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2.3780000E-02 1.00000000000E+00
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B d
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3.4300000E-01 1.00000000000E+00
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B d
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9.0400000E-02 1.00000000000E+00
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end
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basis "C_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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C s
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6.6650000E+03 6.68730609369E-04 -1.39633397575E-04
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1.0000000E+03 5.37666042932E-03 -1.16789781961E-03
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2.2800000E+02 2.72660185072E-02 -5.77719844872E-03
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6.4710000E+01 1.02051914892E-01 -2.34669096150E-02
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2.1060000E+01 2.75014528350E-01 -6.41654037145E-02
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7.4950000E+00 4.48451333197E-01 -1.50553365053E-01
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2.7970000E+00 2.84625588762E-01 -1.26941061356E-01
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5.2150000E-01 1.50958865539E-02 5.48348524829E-01
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1.5960000E-01 -3.16564547406E-03 5.76859232050E-01
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C s
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1.5960000E-01 1.00000000000E+00
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C s
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4.6900000E-02 1.00000000000E+00
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C p
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9.4390000E+00 3.79167189771E-02
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2.0020000E+00 2.08612441431E-01
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5.4560000E-01 4.97005104411E-01
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1.5170000E-01 4.82537342349E-01
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C p
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1.5170000E-01 1.00000000000E+00
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C p
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4.0410000E-02 1.00000000000E+00
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C d
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5.5000000E-01 1.00000000000E+00
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C d
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1.5100000E-01 1.00000000000E+00
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end
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basis "N_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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N s
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9.0460000E+03 6.79640673135E-04 -1.46509055560E-04
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1.3570000E+03 5.45512734587E-03 -1.22946958167E-03
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3.0930000E+02 2.76674883488E-02 -6.07328284250E-03
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8.7730000E+01 1.03673405609E-01 -2.48026702850E-02
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2.8560000E+01 2.79107105655E-01 -6.78426861111E-02
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1.0210000E+01 4.48410557116E-01 -1.59178376869E-01
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3.8380000E+00 2.77593270361E-01 -1.21363391529E-01
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7.4660000E-01 1.52430282113E-02 5.56086634015E-01
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2.2480000E-01 -2.81754443066E-03 5.72106926347E-01
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N s
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2.2480000E-01 1.00000000000E+00
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N s
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6.1240000E-02 1.00000000000E+00
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N p
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1.3550000E+01 3.96709045283E-02
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2.9170000E+00 2.16068224786E-01
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7.9730000E-01 4.92453858444E-01
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2.1850000E-01 4.83341822060E-01
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N p
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2.1850000E-01 1.00000000000E+00
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N p
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5.6110000E-02 1.00000000000E+00
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N d
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8.1700000E-01 1.00000000000E+00
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N d
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2.3000000E-01 1.00000000000E+00
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end
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basis "O_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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O s
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1.1720000E+04 6.97868054935E-04 -1.54012534405E-04
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1.7590000E+03 5.55871012474E-03 -1.28658147731E-03
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4.0080000E+02 2.81813776199E-02 -6.35345147605E-03
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1.1370000E+02 1.05405968897E-01 -2.59480400639E-02
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3.7030000E+01 2.83558347726E-01 -7.11946666664E-02
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1.3270000E+01 4.48405544731E-01 -1.65901685446E-01
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5.0250000E+00 2.70210312267E-01 -1.16087309265E-01
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1.0130000E+00 1.53539353031E-02 5.60107102424E-01
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3.0230000E-01 -2.56655210386E-03 5.69941309942E-01
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O s
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3.0230000E-01 1.00000000000E+00
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O s
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7.8960000E-02 1.00000000000E+00
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O p
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1.7700000E+01 4.30749775899E-02
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3.8540000E+00 2.28742613602E-01
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1.0460000E+00 5.04989831799E-01
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2.7530000E-01 4.64951331673E-01
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O p
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2.7530000E-01 1.00000000000E+00
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O p
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6.8560000E-02 1.00000000000E+00
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O d
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1.1850000E+00 1.00000000000E+00
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O d
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3.3200000E-01 1.00000000000E+00
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end
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basis "F_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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F s
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1.4710000E+04 7.20163898254E-04 -1.61673728870E-04
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2.2070000E+03 5.66965525257E-03 -1.33810496849E-03
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5.0280000E+02 2.87074189048E-02 -6.60123944978E-03
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1.4260000E+02 1.07216850075E-01 -2.69596917444E-02
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4.6470000E+01 2.87440145590E-01 -7.39720993504E-02
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1.6700000E+01 4.48183062154E-01 -1.71110196359E-01
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6.3560000E+00 2.63857215559E-01 -1.11132064296E-01
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1.3160000E+00 1.52472123516E-02 5.64399691111E-01
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3.8970000E-01 -2.32050776740E-03 5.66911547858E-01
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F s
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3.8970000E-01 1.00000000000E+00
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F s
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9.8630000E-02 1.00000000000E+00
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F p
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2.2670000E+01 4.50455461243E-02
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4.9770000E+00 2.35837190928E-01
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1.3470000E+00 5.08380631281E-01
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3.4710000E-01 4.58133248658E-01
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F p
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3.4710000E-01 1.00000000000E+00
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F p
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8.5020000E-02 1.00000000000E+00
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F d
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1.6400000E+00 1.00000000000E+00
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F d
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4.6400000E-01 1.00000000000E+00
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end
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basis "Ne_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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Ne s
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1.7880000E+04 7.53011031531E-04 -1.71308039160E-04
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2.6830000E+03 5.82901182967E-03 -1.39670064940E-03
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6.1150000E+02 2.94342138712E-02 -6.87297280216E-03
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1.7350000E+02 1.09503465266E-01 -2.80068488982E-02
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5.6640000E+01 2.91675035413E-01 -7.65724750258E-02
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2.0420000E+01 4.47726265718E-01 -1.75632471793E-01
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7.8100000E+00 2.56922778438E-01 -1.05510928353E-01
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1.6530000E+00 1.49604543743E-02 5.68996419057E-01
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4.8690000E-01 -2.08747054829E-03 5.62887433120E-01
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Ne s
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4.8690000E-01 1.00000000000E+00
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Ne s
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1.2300000E-01 1.00000000000E+00
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Ne p
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2.8390000E+01 4.63094522432E-02
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6.2700000E+00 2.40349574253E-01
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1.6950000E+00 5.08578861616E-01
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4.3170000E-01 4.55643082428E-01
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Ne p
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4.3170000E-01 1.00000000000E+00
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Ne p
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1.0640000E-01 1.00000000000E+00
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Ne d
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2.2020000E+00 1.00000000000E+00
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Ne d
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6.3100000E-01 1.00000000000E+00
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end
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basis "Al_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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Al s
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6.4150000E+04 3.42030632824E-04 -8.87113334851E-05 2.06057295976E-05
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9.6170000E+03 2.37672098460E-03 -6.08546632987E-04 1.40071458810E-04
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2.1890000E+03 1.21444199424E-02 -3.22591319753E-03 7.46427583782E-04
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6.2050000E+02 4.78861617024E-02 -1.26596172794E-02 2.92378519846E-03
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2.0270000E+02 1.47931350774E-01 -4.26828297402E-02 9.92754023580E-03
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7.3150000E+01 3.31091106532E-01 -1.04038590809E-01 2.43581357843E-02
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2.8550000E+01 4.14412103679E-01 -1.96563699403E-01 4.75102917869E-02
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1.1770000E+01 1.87746915020E-01 -8.00747560290E-02 1.97030034266E-02
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3.3000000E+00 1.14599221955E-02 5.44157304610E-01 -1.60360876283E-01
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1.1730000E+00 -1.27695628084E-03 5.74923462949E-01 -3.09553110296E-01
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1.7520000E-01 4.22875688998E-04 2.82408504991E-02 6.24069826910E-01
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6.4730000E-02 -1.97918534469E-04 -9.33751088399E-03 5.16920535368E-01
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Al s
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6.4730000E-02 1.00000000000E+00
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Al s
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2.3100000E-02 1.00000000000E+00
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Al p
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2.5880000E+02 4.20934396710E-03 -7.73336856766E-04
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6.0890000E+01 3.09959032645E-02 -5.51087701036E-03
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1.9140000E+01 1.29634570065E-01 -2.46122348129E-02
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6.8810000E+00 3.21005217213E-01 -5.81866284856E-02
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2.5740000E+00 4.53489618867E-01 -9.82401829944E-02
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9.5720000E-01 2.74777086284E-01 -2.57972220852E-02
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2.0990000E-01 1.91066808631E-02 4.63382625233E-01
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5.9860000E-02 -3.13445138614E-03 6.49391385053E-01
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Al p
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5.9860000E-02 1.00000000000E+00
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Al p
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1.5300000E-02 1.00000000000E+00
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Al d
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1.8900000E-01 1.00000000000E+00
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Al d
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5.3500000E-02 1.00000000000E+00
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end
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basis "Si_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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Si s
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7.8860000E+04 3.40129375820E-04 -9.04270434274E-05 2.32723624186E-05
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1.1820000E+04 2.25124202583E-03 -5.90108727169E-04 1.51182461274E-04
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2.6920000E+03 1.14043664918E-02 -3.10188980355E-03 7.95551372692E-04
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7.6340000E+02 4.49610323251E-02 -1.21665193537E-02 3.12984084543E-03
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2.4960000E+02 1.39534815606E-01 -4.11092103764E-02 1.05859109858E-02
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9.0280000E+01 3.17702118016E-01 -1.01416440844E-01 2.65275774314E-02
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3.5290000E+01 4.17044900685E-01 -1.96947297617E-01 5.25132170751E-02
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1.4510000E+01 2.08326573517E-01 -9.89678931113E-02 2.82909677151E-02
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4.0530000E+00 1.43057884821E-02 5.31142164908E-01 -1.80533875350E-01
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1.4820000E+00 -2.01918635257E-03 5.88611960136E-01 -3.44373454812E-01
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2.5170000E-01 6.18666421305E-04 3.25007141191E-02 6.30135376980E-01
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9.2430000E-02 -2.80379367679E-04 -9.50215417134E-03 5.30737496170E-01
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Si s
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9.2430000E-02 1.00000000000E+00
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Si s
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9.2430000E-02 1.00000000000E+00
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Si p
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3.1590000E+02 4.09159209969E-03 -8.90852757550E-04
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7.4420000E+01 3.02578121435E-02 -6.33605700356E-03
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2.3480000E+01 1.27815148622E-01 -2.88745100245E-02
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8.4880000E+00 3.21199363478E-01 -6.88232283847E-02
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3.2170000E+00 4.55025983950E-01 -1.19720050069E-01
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1.2290000E+00 2.68123578732E-01 -1.64975221549E-02
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2.9640000E-01 1.89170091432E-02 4.97358777858E-01
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8.7680000E-02 -2.49878784785E-03 6.11467879756E-01
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Si p
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8.7680000E-02 1.00000000000E+00
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Si p
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2.5000000E-02 1.00000000000E+00
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Si d
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2.7500000E-01 1.00000000000E+00
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Si d
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8.2300000E-02 1.00000000000E+00
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end
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basis "P_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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P s
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9.4840000E+04 3.44099301158E-04 -9.34565873883E-05 2.57841324084E-05
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1.4220000E+04 2.16875769932E-03 -5.80160116835E-04 1.59853912858E-04
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3.2360000E+03 1.08940477317E-02 -3.02291469475E-03 8.31266210656E-04
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9.1710000E+02 4.29169609819E-02 -1.18511237342E-02 3.28047579018E-03
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2.9950000E+02 1.34138792660E-01 -4.02383196653E-02 1.11013125870E-02
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1.0810000E+02 3.09970241961E-01 -1.00605273317E-01 2.83773661417E-02
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4.2180000E+01 4.18985171469E-01 -1.98546863676E-01 5.66204200172E-02
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1.7280000E+01 2.20619071792E-01 -1.10903303096E-01 3.48800289947E-02
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4.8580000E+00 1.61541048054E-02 5.23429828507E-01 -1.97033824919E-01
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1.8180000E+00 -2.51638183193E-03 5.96374727833E-01 -3.69167945574E-01
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3.3720000E-01 7.40415203494E-04 3.58699003155E-02 6.34648362163E-01
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1.2320000E-01 -3.27538542833E-04 -9.43368261263E-03 5.41766900602E-01
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P s
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1.2320000E-01 1.00000000000E+00
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P s
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4.1700000E-02 1.00000000000E+00
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P p
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3.7050000E+02 4.14455303890E-03 -1.00469387344E-03
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8.7330000E+01 3.06984361906E-02 -7.16086772549E-03
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2.7590000E+01 1.30279271889E-01 -3.28604570396E-02
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1.0000000E+01 3.27897124602E-01 -7.87122953409E-02
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3.8250000E+00 4.56422689400E-01 -1.36010065979E-01
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1.4940000E+00 2.52491979700E-01 -2.55634066659E-03
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3.9210000E-01 1.72486648294E-02 5.15936993930E-01
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1.1860000E-01 -1.57715783410E-03 5.87733076170E-01
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P p
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1.1860000E-01 1.00000000000E+00
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P p
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3.4300000E-02 1.00000000000E+00
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P d
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3.7300000E-01 1.00000000000E+00
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P d
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1.1300000E-01 1.00000000000E+00
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end
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basis "S_aug-cc-pvdz_pt_sf_fw" SPHERICAL
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S s
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1.1080000E+05 3.57043326441E-04 -9.87990467900E-05 2.87177250895E-05
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1.6610000E+04 2.14691485193E-03 -5.84703495248E-04 1.70125581882E-04
|
|
3.7810000E+03 1.06589975985E-02 -3.00922174987E-03 8.71950330402E-04
|
|
1.0710000E+03 4.19052187967E-02 -1.17813337560E-02 3.44483850591E-03
|
|
3.4980000E+02 1.31046464916E-01 -3.99639636608E-02 1.16131797278E-02
|
|
1.2630000E+02 3.05030020577E-01 -1.00633210488E-01 3.00323072384E-02
|
|
4.9260000E+01 4.19612370229E-01 -2.00413617739E-01 6.01625049658E-02
|
|
2.0160000E+01 2.28147454820E-01 -1.18802548952E-01 4.00269262466E-02
|
|
5.7200000E+00 1.75905223093E-02 5.18798282538E-01 -2.11248068327E-01
|
|
2.1820000E+00 -2.94008956278E-03 6.00813621314E-01 -3.88574232689E-01
|
|
4.3270000E-01 8.38609687169E-04 3.86034824477E-02 6.40435391593E-01
|
|
1.5700000E-01 -3.63323620847E-04 -9.20495167294E-03 5.49323358305E-01
|
|
S s
|
|
1.5700000E-01 1.00000000000E+00
|
|
S s
|
|
5.0700000E-02 1.00000000000E+00
|
|
S p
|
|
3.9970000E+02 4.71803365954E-03 -1.22587382396E-03
|
|
9.4190000E+01 3.47335488819E-02 -8.79698368902E-03
|
|
2.9750000E+01 1.45139093002E-01 -3.93492745339E-02
|
|
1.0770000E+01 3.54250169102E-01 -9.33948426204E-02
|
|
4.1190000E+00 4.58374918283E-01 -1.48065031611E-01
|
|
1.6250000E+00 2.05776852511E-01 3.22841565376E-02
|
|
4.7260000E-01 1.04249240960E-02 5.56320143665E-01
|
|
1.4070000E-01 1.55325301248E-04 5.39057231212E-01
|
|
S p
|
|
1.4070000E-01 1.00000000000E+00
|
|
S p
|
|
3.9900000E-02 1.00000000000E+00
|
|
S d
|
|
4.7900000E-01 1.00000000000E+00
|
|
S d
|
|
1.5200000E-01 1.00000000000E+00
|
|
end
|
|
basis "Cl_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
Cl s
|
|
1.2790000E+05 3.72575525836E-04 -1.04828711631E-04 3.17140779561E-05
|
|
1.9170000E+04 2.14224320113E-03 -5.92693389810E-04 1.79812815350E-04
|
|
4.3630000E+03 1.04922494669E-02 -3.00734516593E-03 9.07048016573E-04
|
|
1.2360000E+03 4.11063844180E-02 -1.17381072014E-02 3.57952971246E-03
|
|
4.0360000E+02 1.28682438793E-01 -3.98201089255E-02 1.20414700599E-02
|
|
1.4570000E+02 3.01145940980E-01 -1.00793162305E-01 3.14105048180E-02
|
|
5.6810000E+01 4.19899205425E-01 -2.02193195533E-01 6.31463894066E-02
|
|
2.3230000E+01 2.34169379673E-01 -1.25105578752E-01 4.44116261327E-02
|
|
6.6440000E+00 1.87833612725E-02 5.15926584085E-01 -2.23627223867E-01
|
|
2.5750000E+00 -3.30277374425E-03 6.03491346884E-01 -4.03319802614E-01
|
|
5.3710000E-01 9.15819694525E-04 4.09460596458E-02 6.45644631423E-01
|
|
1.9380000E-01 -3.90611865966E-04 -8.96624957961E-03 5.54964769844E-01
|
|
Cl s
|
|
1.9380000E-01 1.00000000000E+00
|
|
Cl s
|
|
6.0800000E-02 1.00000000000E+00
|
|
Cl p
|
|
4.1760000E+02 5.56566326273E-03 -1.51919661876E-03
|
|
9.8330000E+01 4.05417140756E-02 -1.09750781821E-02
|
|
3.1040000E+01 1.65731202061E-01 -4.73103935507E-02
|
|
1.1190000E+01 3.87630298251E-01 -1.11068174879E-01
|
|
4.2490000E+00 4.56150453296E-01 -1.52794346361E-01
|
|
1.6240000E+00 1.51039701339E-01 9.02732946575E-02
|
|
5.3220000E-01 1.85116564490E-03 5.79095223546E-01
|
|
1.6200000E-01 1.87142839570E-03 4.83110797672E-01
|
|
Cl p
|
|
1.6200000E-01 1.00000000000E+00
|
|
Cl p
|
|
4.6600000E-02 1.00000000000E+00
|
|
Cl d
|
|
6.0000000E-01 1.00000000000E+00
|
|
Cl d
|
|
1.9600000E-01 1.00000000000E+00
|
|
end
|
|
basis "Ar_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
Ar s
|
|
1.4570000E+05 3.91617551750E-04 -1.11836167201E-04 3.49284218663E-05
|
|
2.1840000E+04 2.15570024086E-03 -6.04873004412E-04 1.89738457981E-04
|
|
4.9720000E+03 1.04098254271E-02 -3.02396230560E-03 9.41634340907E-04
|
|
1.4080000E+03 4.06182385928E-02 -1.17599632453E-02 3.70846133137E-03
|
|
4.5970000E+02 1.27159216022E-01 -3.98707519936E-02 1.24457683361E-02
|
|
1.6590000E+02 2.98538563224E-01 -1.01261574415E-01 3.26673196733E-02
|
|
6.4690000E+01 4.19892693950E-01 -2.04023171348E-01 6.57708261521E-02
|
|
2.6440000E+01 2.38264532237E-01 -1.29696445889E-01 4.80261322782E-02
|
|
7.6280000E+00 1.96149915968E-02 5.14639594542E-01 -2.34907234059E-01
|
|
2.9960000E+00 -3.55453570356E-03 6.04661208300E-01 -4.14516601570E-01
|
|
6.5040000E-01 9.58711444598E-04 4.29067426590E-02 6.50404559763E-01
|
|
2.3370000E-01 -4.04499796178E-04 -8.71115168151E-03 5.59189032246E-01
|
|
Ar s
|
|
2.3370000E-01 1.00000000000E+00
|
|
Ar s
|
|
7.0900000E-02 1.00000000000E+00
|
|
Ar p
|
|
4.5370000E+02 6.07057338747E-03 -1.70965661474E-03
|
|
1.0680000E+02 4.38930161575E-02 -1.24169870647E-02
|
|
3.3730000E+01 1.77853660002E-01 -5.24489943898E-02
|
|
1.2130000E+01 4.07163702148E-01 -1.23786724356E-01
|
|
4.5940000E+00 4.51365966913E-01 -1.50907523347E-01
|
|
1.6780000E+00 1.22182865591E-01 1.43399159490E-01
|
|
5.9090000E-01 -4.39805991894E-03 5.84013303588E-01
|
|
1.8520000E-01 2.03249611947E-03 4.37296921227E-01
|
|
Ar p
|
|
1.8520000E-01 1.00000000000E+00
|
|
Ar p
|
|
5.3300000E-02 1.00000000000E+00
|
|
Ar d
|
|
7.3800000E-01 1.00000000000E+00
|
|
Ar d
|
|
2.4000000E-01 1.00000000000E+00
|
|
end
|
|
basis "Ga_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
Ga s
|
|
4.8513000E+05 7.74140531916E-04 -2.48268937139E-04 9.51399896887E-05 -2.22515843004E-05
|
|
7.2719000E+04 2.91519705948E-03 -9.20948653081E-04 3.53924301336E-04 -8.32127039860E-05
|
|
1.6552000E+04 1.12292280017E-02 -3.62964387779E-03 1.38826136605E-03 -3.24852715452E-04
|
|
4.6878000E+03 3.97220144857E-02 -1.28198578635E-02 4.95670374194E-03 -1.16535947616E-03
|
|
1.5291000E+03 1.20113567644E-01 -4.18258238819E-02 1.60535579498E-02 -3.75969652580E-03
|
|
5.5181000E+02 2.82302996288E-01 -1.06220714538E-01 4.21361915523E-02 -9.93558265716E-03
|
|
2.1518000E+02 4.16000565052E-01 -2.18250813582E-01 8.74294871026E-02 -2.06017989271E-02
|
|
8.8174000E+01 2.62663887935E-01 -1.55893935903E-01 7.14564544367E-02 -1.72133073427E-02
|
|
2.7154000E+01 2.65113446288E-02 5.09442978045E-01 -3.17102716527E-01 7.95757586234E-02
|
|
1.1503000E+01 -5.98135407177E-03 6.05318899795E-01 -5.01504323877E-01 1.30822654458E-01
|
|
3.3018000E+00 1.94580112974E-03 6.28308254688E-02 6.23834775469E-01 -2.05678719366E-01
|
|
1.3314000E+00 -8.76164868392E-04 -1.11218411320E-02 6.38224563417E-01 -3.39756282781E-01
|
|
1.9316000E-01 2.13571014843E-04 2.51609525047E-03 2.40398006581E-02 6.69010529942E-01
|
|
7.0895000E-02 -1.00133015598E-04 -1.15672606630E-03 -8.05628786794E-03 4.79799015124E-01
|
|
Ga s
|
|
7.0895000E-02 1.00000000000E+00
|
|
Ga s
|
|
2.4348000E-02 1.00000000000E+00
|
|
Ga p
|
|
3.2486000E+03 2.12949632409E-03 -8.13974267677E-04 1.34699780485E-04
|
|
7.6997000E+02 1.42839312411E-02 -5.48461040331E-03 8.91449906194E-04
|
|
2.4820000E+02 6.69037572154E-02 -2.63949841870E-02 4.38895026669E-03
|
|
9.3364000E+01 2.10862858413E-01 -8.63353489682E-02 1.40739686664E-02
|
|
3.8251000E+01 4.10232662923E-01 -1.81119667352E-01 3.08087663031E-02
|
|
1.6422000E+01 3.86977176471E-01 -1.54119669949E-01 2.34416559726E-02
|
|
6.7918000E+00 1.00287453244E-01 2.42831962678E-01 -4.38085967319E-02
|
|
2.8336000E+00 -7.10001314522E-04 5.82575803954E-01 -1.29364751134E-01
|
|
1.1062000E+00 2.02309251149E-03 3.29045178097E-01 -4.51827584815E-02
|
|
2.2250000E-01 -3.11091065869E-04 1.66054535424E-02 4.58981205995E-01
|
|
6.1772000E-02 1.12520297442E-04 -3.04951401013E-03 6.62388713086E-01
|
|
Ga p
|
|
6.1772000E-02 1.00000000000E+00
|
|
Ga p
|
|
1.5164000E-02 1.00000000000E+00
|
|
Ga d
|
|
6.5337000E+01 2.75511662302E-02
|
|
1.8497000E+01 1.50448519626E-01
|
|
6.3150000E+00 3.71876813035E-01
|
|
2.1635000E+00 4.76708609987E-01
|
|
6.6675000E-01 2.88864397121E-01
|
|
1.8840000E-01 3.10914351325E-02
|
|
Ga d
|
|
1.8840000E-01 1.00000000000E+00
|
|
Ga d
|
|
5.3700000E-02 1.00000000000E+00
|
|
end
|
|
basis "Ge_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
Ge s
|
|
5.2180000E+05 8.10932884367E-04 -2.61498743434E-04 1.01292005254E-04 -2.60832463292E-05
|
|
7.8214000E+04 2.99506163209E-03 -9.52243526061E-04 3.69605671405E-04 -9.56429009814E-05
|
|
1.7803000E+04 1.13419183945E-02 -3.68631936915E-03 1.42560741617E-03 -3.67304885360E-04
|
|
5.0419000E+03 3.97258066239E-02 -1.28936309243E-02 5.03486843961E-03 -1.30270317915E-03
|
|
1.6445000E+03 1.19633981551E-01 -4.18683954302E-02 1.62506865368E-02 -4.19179759955E-03
|
|
5.9343000E+02 2.80978224701E-01 -1.06220413392E-01 4.25428206603E-02 -1.10351750825E-02
|
|
2.3136000E+02 4.15574849313E-01 -2.18450945585E-01 8.85796941807E-02 -2.30154667449E-02
|
|
9.4762000E+01 2.64639757556E-01 -1.57657245208E-01 7.27010656143E-02 -1.92212913512E-02
|
|
2.9274000E+01 2.71763052146E-02 5.06084067270E-01 -3.18413005173E-01 8.79540155081E-02
|
|
1.2450000E+01 -6.23934093112E-03 6.06758986734E-01 -5.10136304535E-01 1.47905315089E-01
|
|
3.6463000E+00 2.10894112431E-03 6.59527016044E-02 6.04299268804E-01 -2.23566300733E-01
|
|
1.5025000E+00 -9.77037769215E-04 -1.19148513940E-02 6.58053613282E-01 -3.86192310223E-01
|
|
2.4503000E-01 2.52102044298E-04 2.79802940532E-03 2.74939105547E-02 6.90592204906E-01
|
|
9.1594000E-02 -1.15225396510E-04 -1.25676292353E-03 -8.53290605752E-03 4.79445689850E-01
|
|
Ge s
|
|
9.1594000E-02 1.00000000000E+00
|
|
Ge s
|
|
3.3961000E-02 1.00000000000E+00
|
|
Ge p
|
|
3.5681000E+03 2.09211652547E-03 -8.11355065453E-04 1.60744798234E-04
|
|
8.4572000E+02 1.38255076033E-02 -5.39242217826E-03 1.04700976357E-03
|
|
2.7274000E+02 6.47781040735E-02 -2.59181039658E-02 5.16162884983E-03
|
|
1.0268000E+02 2.05439351662E-01 -8.54230051666E-02 1.66370329531E-02
|
|
4.2148000E+01 4.05098154846E-01 -1.81152718527E-01 3.69699734319E-02
|
|
1.8149000E+01 3.91780342420E-01 -1.61627105445E-01 2.93555607484E-02
|
|
7.5934000E+00 1.07519646792E-01 2.27282455295E-01 -4.89387237046E-02
|
|
3.1964000E+00 5.72944903751E-05 5.82490071695E-01 -1.58786337786E-01
|
|
1.2743000E+00 2.04978493582E-03 3.39913179602E-01 -5.42455541539E-02
|
|
2.8258000E-01 -3.54661177617E-04 1.86249355526E-02 4.98846096215E-01
|
|
8.4090000E-02 1.26787929637E-04 -3.11581561058E-03 6.20891528756E-01
|
|
Ge p
|
|
8.4090000E-02 1.00000000000E+00
|
|
Ge p
|
|
2.3945000E-02 1.00000000000E+00
|
|
Ge d
|
|
7.4762000E+01 2.60020621701E-02
|
|
2.1302000E+01 1.44990018315E-01
|
|
7.3436000E+00 3.68392186814E-01
|
|
2.5651000E+00 4.81770093681E-01
|
|
8.1970000E-01 2.81168091867E-01
|
|
2.4700000E-01 2.61356570880E-02
|
|
Ge d
|
|
2.4700000E-01 1.00000000000E+00
|
|
Ge d
|
|
7.7100000E-02 1.00000000000E+00
|
|
end
|
|
basis "As_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
As s
|
|
5.5958379E+05 8.49536798478E-04 -2.75399130994E-04 1.07825188773E-04 -2.98254506192E-05
|
|
8.3879330E+04 3.08081643744E-03 -9.85595490501E-04 3.86426680047E-04 -1.07365326530E-04
|
|
1.9092668E+04 1.14738787714E-02 -3.74940741779E-03 1.46607602839E-03 -4.05767675951E-04
|
|
5.4073925E+03 3.97786898102E-02 -1.29822673318E-02 5.12071291951E-03 -1.42247023431E-03
|
|
1.7637559E+03 1.19264924368E-01 -4.19462385317E-02 1.64633936783E-02 -4.56313022523E-03
|
|
6.3645672E+02 2.79823815968E-01 -1.06274434476E-01 4.29841625742E-02 -1.19660591940E-02
|
|
2.4808843E+02 4.15120878820E-01 -2.18671835618E-01 8.97400044549E-02 -2.50814676737E-02
|
|
1.0157851E+02 2.66348967010E-01 -1.59135820644E-01 7.38859128595E-02 -2.09183952485E-02
|
|
3.1475513E+01 2.77989054503E-02 5.03020133700E-01 -3.20079876711E-01 9.49340300277E-02
|
|
1.3437282E+01 -6.48769431629E-03 6.07931746258E-01 -5.18522902072E-01 1.62966187641E-01
|
|
4.0086900E+00 2.26903285689E-03 6.89211938070E-02 5.87684074246E-01 -2.38138964214E-01
|
|
1.6849290E+00 -1.07641445823E-03 -1.26594458743E-02 6.75262859841E-01 -4.25379072325E-01
|
|
3.0001900E-01 2.88149115601E-04 3.02595880836E-03 3.07147633389E-02 7.04318261288E-01
|
|
1.1358700E-01 -1.28569288651E-04 -1.33144292119E-03 -8.87105202030E-03 4.84603646547E-01
|
|
As s
|
|
1.1358700E-01 1.00000000000E+00
|
|
As s
|
|
4.1152000E-02 1.00000000000E+00
|
|
As p
|
|
3.8863564E+03 2.07616901641E-03 -8.16927617016E-04 1.82629184329E-04
|
|
9.2120201E+02 1.35177192288E-02 -5.35395719050E-03 1.17189566383E-03
|
|
2.9719319E+02 6.32732513262E-02 -2.56798672261E-02 5.77252927263E-03
|
|
1.1197508E+02 2.01504177960E-01 -8.50757722866E-02 1.86850971813E-02
|
|
4.6034621E+01 4.01239678376E-01 -1.81892339699E-01 4.19453528609E-02
|
|
1.9874194E+01 3.94939519619E-01 -1.67443456983E-01 3.43405686520E-02
|
|
8.3860880E+00 1.13032528829E-01 2.17230300793E-01 -5.29673903152E-02
|
|
3.5587280E+00 6.44393286955E-04 5.82668736295E-01 -1.82909859756E-01
|
|
1.4472820E+00 2.08181527778E-03 3.45532291397E-01 -6.07944089140E-02
|
|
3.4777900E-01 -3.95348634784E-04 2.02021724673E-02 5.19879294663E-01
|
|
1.0769900E-01 1.36442102632E-04 -2.95957469328E-03 6.00187011797E-01
|
|
As p
|
|
1.0769900E-01 1.00000000000E+00
|
|
As p
|
|
3.1268000E-02 1.00000000000E+00
|
|
As d
|
|
8.4424234E+01 2.48240819973E-02
|
|
2.4181589E+01 1.40846733976E-01
|
|
8.4017770E+00 3.65856818887E-01
|
|
2.9805020E+00 4.85919722463E-01
|
|
9.7900300E-01 2.74531739225E-01
|
|
3.0980000E-01 2.27525961041E-02
|
|
As d
|
|
3.0980000E-01 1.00000000000E+00
|
|
As d
|
|
1.0780000E-01 1.00000000000E+00
|
|
end
|
|
basis "Se_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
Se s
|
|
5.9899000E+05 8.89396027807E-04 -2.89798947858E-04 1.14656661598E-04 -3.35776731958E-05
|
|
8.9783000E+04 3.16998051443E-03 -1.02023914592E-03 4.04017236332E-04 -1.18804583418E-04
|
|
2.0435000E+04 1.16165021302E-02 -3.81619166532E-03 1.50834808932E-03 -4.41988719602E-04
|
|
5.7869000E+03 3.98652113439E-02 -1.30811522132E-02 5.21128971746E-03 -1.53206165634E-03
|
|
1.8873000E+03 1.18987117474E-01 -4.20527077279E-02 1.66858956195E-02 -4.89764395055E-03
|
|
6.8097000E+02 2.78810325540E-01 -1.06372403318E-01 4.34451975705E-02 -1.27956122308E-02
|
|
2.6539000E+02 4.14648532749E-01 -2.18904351993E-01 9.08883733122E-02 -2.69262817193E-02
|
|
1.0863000E+02 2.67852958681E-01 -1.60387643657E-01 7.50069317765E-02 -2.24272235013E-02
|
|
3.3760000E+01 2.83823213642E-02 5.00230012454E-01 -3.21985383445E-01 1.01102988339E-01
|
|
1.4465000E+01 -6.72500000598E-03 6.08881113625E-01 -5.26585675841E-01 1.76667787482E-01
|
|
4.3890000E+00 2.42461183474E-03 7.17254113056E-02 5.73446082396E-01 -2.50564396839E-01
|
|
1.8783000E+00 -1.17317925839E-03 -1.33511102764E-02 6.90324225386E-01 -4.60364851557E-01
|
|
3.5859000E-01 3.21056161152E-04 3.20318766596E-03 3.36946087059E-02 7.17797457298E-01
|
|
1.3649000E-01 -1.39630913715E-04 -1.37980446506E-03 -9.05929551145E-03 4.88868536190E-01
|
|
Se s
|
|
1.3649000E-01 1.00000000000E+00
|
|
Se s
|
|
4.8747000E-02 1.00000000000E+00
|
|
Se p
|
|
4.1356000E+03 2.12692879004E-03 -8.49207812505E-04 2.07091091580E-04
|
|
9.8034000E+02 1.36677012251E-02 -5.49243331031E-03 1.31351584738E-03
|
|
3.1635000E+02 6.37420254193E-02 -2.62628787274E-02 6.44102887506E-03
|
|
1.1925000E+02 2.02576961678E-01 -8.68334166471E-02 2.08522453205E-02
|
|
4.9068000E+01 4.02282290771E-01 -1.85409822158E-01 4.66630329387E-02
|
|
2.1212000E+01 3.93514360758E-01 -1.67888198057E-01 3.76656769557E-02
|
|
8.9462000E+00 1.11726141339E-01 2.26019266238E-01 -6.14055410824E-02
|
|
3.8236000E+00 1.85647220457E-04 5.84842340928E-01 -2.03792543570E-01
|
|
1.5883000E+00 2.19295326833E-03 3.33220358280E-01 -5.98024428902E-02
|
|
4.0969000E-01 -4.51940366305E-04 1.93746836987E-02 5.59289767697E-01
|
|
1.2459000E-01 1.43241043527E-04 -2.19668800106E-03 5.68651804875E-01
|
|
Se p
|
|
1.2459000E-01 1.00000000000E+00
|
|
Se p
|
|
3.5492000E-02 1.00000000000E+00
|
|
Se d
|
|
9.4472000E+01 2.38492598136E-02
|
|
2.7180000E+01 1.37353878108E-01
|
|
9.5068000E+00 3.63634170595E-01
|
|
3.4168000E+00 4.89197556916E-01
|
|
1.1479000E+00 2.69528379861E-01
|
|
3.6820000E-01 2.05220597222E-02
|
|
Se d
|
|
3.6820000E-01 1.00000000000E+00
|
|
Se d
|
|
1.2830000E-01 1.00000000000E+00
|
|
end
|
|
basis "Br_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
Br s
|
|
6.4010000E+05 9.30483720041E-04 -3.04695533125E-04 1.21772888960E-04 -3.73417154735E-05
|
|
9.5938000E+04 3.26233123543E-03 -1.05612389609E-03 4.22306093283E-04 -1.29982678003E-04
|
|
2.1833000E+04 1.17677400558E-02 -3.88611892275E-03 1.55202431406E-03 -4.76213142227E-04
|
|
6.1819000E+03 3.99693695764E-02 -1.31850959964E-02 5.30382167858E-03 -1.63206210559E-03
|
|
2.0157000E+03 1.18763929614E-01 -4.21757202883E-02 1.69113286117E-02 -5.19879822873E-03
|
|
7.2710000E+02 2.77922281393E-01 -1.06505326031E-01 4.39155292117E-02 -1.35338275811E-02
|
|
2.8328000E+02 4.14213826562E-01 -2.19176175066E-01 9.20244471502E-02 -2.85786579832E-02
|
|
1.1591000E+02 2.69175833627E-01 -1.61418424321E-01 7.60487773846E-02 -2.37524879808E-02
|
|
3.6124000E+01 2.89115358542E-02 4.97791492173E-01 -3.24139976661E-01 1.06560087803E-01
|
|
1.5532000E+01 -6.94398727785E-03 6.09551469889E-01 -5.34161414835E-01 1.89128458257E-01
|
|
4.7857000E+00 2.57124914941E-03 7.43565720852E-02 5.61536684923E-01 -2.61663762286E-01
|
|
2.0817000E+00 -1.26506600411E-03 -1.40052592349E-02 7.03249524778E-01 -4.90621908022E-01
|
|
4.2028000E-01 3.51426221862E-04 3.35179136642E-03 3.64723391088E-02 7.28459318882E-01
|
|
1.6069000E-01 -1.49375884906E-04 -1.41852361813E-03 -9.18138318332E-03 4.93967112568E-01
|
|
Br s
|
|
1.6069000E-01 1.00000000000E+00
|
|
Br s
|
|
5.6946000E-02 1.00000000000E+00
|
|
Br p
|
|
4.3408000E+03 2.21723951018E-03 -8.98021749309E-04 2.34419684082E-04
|
|
1.0289000E+03 1.40836928465E-02 -5.73746871061E-03 1.47071635553E-03
|
|
3.3202000E+02 6.53659767062E-02 -2.73440284935E-02 7.17997545831E-03
|
|
1.2516000E+02 2.06669122257E-01 -8.99030290756E-02 2.31571867976E-02
|
|
5.1511000E+01 4.06249673058E-01 -1.90622719075E-01 5.13992270158E-02
|
|
2.2281000E+01 3.89222206208E-01 -1.64700390925E-01 3.94071832983E-02
|
|
9.3417000E+00 1.06484934396E-01 2.46928124764E-01 -7.32580580801E-02
|
|
4.0132000E+00 -9.03946263616E-04 5.88795099718E-01 -2.24454781455E-01
|
|
1.7002000E+00 2.37860349950E-03 3.08629072675E-01 -4.82127464024E-02
|
|
4.7194000E-01 -5.44114172955E-04 1.73462150337E-02 5.84457206498E-01
|
|
1.4421000E-01 1.61305016516E-04 -1.31393467521E-03 5.44662158050E-01
|
|
Br p
|
|
1.4421000E-01 1.00000000000E+00
|
|
Br p
|
|
4.1049000E-02 1.00000000000E+00
|
|
Br d
|
|
1.0483000E+02 2.30662531254E-02
|
|
3.0272000E+01 1.34540631870E-01
|
|
1.0649000E+01 3.61969994396E-01
|
|
3.8696000E+00 4.91893875578E-01
|
|
1.3239000E+00 2.65497922893E-01
|
|
4.0980000E-01 1.87892339130E-02
|
|
Br d
|
|
4.0980000E-01 1.00000000000E+00
|
|
Br d
|
|
1.7190000E-01 1.00000000000E+00
|
|
end
|
|
basis "Kr_aug-cc-pvdz_pt_sf_fw" SPHERICAL
|
|
Kr s
|
|
6.8135882E+05 9.74581802495E-04 -3.20680261447E-04 1.29402723042E-04 -4.12277129571E-05
|
|
1.0212648E+05 3.36413312508E-03 -1.09531071113E-03 4.42090081714E-04 -1.41315492946E-04
|
|
2.3243710E+04 1.19485996290E-02 -3.96628341019E-03 1.59984436560E-03 -5.10014526463E-04
|
|
6.5820073E+03 4.01518127508E-02 -1.33151234750E-02 5.40640307155E-03 -1.72774099598E-03
|
|
2.1464286E+03 1.18678442284E-01 -4.23493141369E-02 1.71522927154E-02 -5.47937729799E-03
|
|
7.7433782E+02 2.77157768653E-01 -1.06685929406E-01 4.43974560994E-02 -1.42056508815E-02
|
|
3.0167020E+02 4.13694900183E-01 -2.19450073464E-01 9.31266555915E-02 -3.00783551031E-02
|
|
1.2341184E+02 2.70260564894E-01 -1.62195885135E-01 7.69819669555E-02 -2.49231963378E-02
|
|
3.8567551E+01 2.93991352983E-02 4.95698107193E-01 -3.26494363517E-01 1.11498994468E-01
|
|
1.6637379E+01 -7.15161392347E-03 6.09970673797E-01 -5.41252760758E-01 2.00587504659E-01
|
|
5.1987950E+00 2.71215744677E-03 7.67836168757E-02 5.51647264726E-01 -2.71915663789E-01
|
|
2.2948140E+00 -1.35353982367E-03 -1.46078430274E-02 7.14334602850E-01 -5.17089237518E-01
|
|
4.8521100E-01 3.80035317672E-04 3.47477482263E-03 3.90661355236E-02 7.37320517723E-01
|
|
1.8627000E-01 -1.58245301624E-04 -1.44921007795E-03 -9.25699276685E-03 4.99229273775E-01
|
|
Kr s
|
|
1.8627000E-01 1.00000000000E+00
|
|
Kr s
|
|
6.5145000E-02 1.00000000000E+00
|
|
Kr p
|
|
4.4742699E+03 2.36606268254E-03 -9.72213284845E-04 2.66367333510E-04
|
|
1.0605790E+03 1.48842195978E-02 -6.14385186723E-03 1.65626195332E-03
|
|
3.4220812E+02 6.86079824228E-02 -2.91592207798E-02 8.03795520405E-03
|
|
1.2899842E+02 2.14675944842E-01 -9.47805690131E-02 2.56986958758E-02
|
|
5.3087222E+01 4.13533598038E-01 -1.97989803307E-01 5.60866756135E-02
|
|
2.2959425E+01 3.80669524915E-01 -1.56001084840E-01 3.87832641724E-02
|
|
9.5073000E+00 9.66666580481E-02 2.84566220074E-01 -9.09712230378E-02
|
|
4.0830550E+00 -2.43072910657E-03 5.95465414704E-01 -2.44297567720E-01
|
|
1.7504460E+00 2.59255145686E-03 2.66666833484E-01 -2.04793678333E-02
|
|
5.2919000E-01 -6.59711635306E-04 1.23465849227E-02 6.03791417284E-01
|
|
1.6436900E-01 2.00798444720E-04 -9.34122847393E-04 5.19558402923E-01
|
|
Kr p
|
|
1.6436900E-01 1.00000000000E+00
|
|
Kr p
|
|
4.6606000E-02 1.00000000000E+00
|
|
Kr d
|
|
1.1552532E+02 2.24184579531E-02
|
|
3.3465246E+01 1.32254456949E-01
|
|
1.1830459E+01 3.60622916216E-01
|
|
4.3397710E+00 4.94536863112E-01
|
|
1.5075240E+00 2.60615054649E-01
|
|
5.0300000E-01 1.73732367798E-02
|
|
Kr d
|
|
5.0300000E-01 1.00000000000E+00
|
|
Kr d
|
|
2.1550000E-01 1.00000000000E+00
|
|
end
|