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709 lines
31 KiB
Text
709 lines
31 KiB
Text
# $Id$
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basis "H_aug-cc-pvdz_fi_sf_fw" SPHERICAL
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H s
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1.3010000E+01 1.96897750695E-02
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1.9620000E+00 1.37990529721E-01
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4.4460000E-01 4.78155377513E-01
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1.2200000E-01 5.01220869178E-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_fi_sf_fw" SPHERICAL
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He s
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3.8360000E+01 2.38290644443E-02
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5.7700000E+00 1.54931618377E-01
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1.2400000E+00 4.69996871390E-01
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2.9760000E-01 5.12982075426E-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_fi_sf_fw" SPHERICAL
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B s
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4.5700000E+03 6.73064674579E-04 -1.33533359010E-04
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6.8590000E+02 5.38702179938E-03 -1.10456484844E-03
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1.5650000E+02 2.72640971492E-02 -5.47024332442E-03
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4.4470000E+01 1.01603755125E-01 -2.19797109944E-02
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1.4480000E+01 2.72236307115E-01 -5.98077896222E-02
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5.1310000E+00 4.48294181950E-01 -1.38821383056E-01
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1.8980000E+00 2.89843686575E-01 -1.31202100235E-01
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3.3290000E-01 1.42973081382E-02 5.39979387221E-01
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1.0430000E-01 -3.48059845964E-03 5.80273118426E-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 3.55025535721E-02
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1.2410000E+00 1.98055219738E-01
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3.3640000E-01 5.05138113092E-01
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9.5380000E-02 4.79607535344E-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_fi_sf_fw" SPHERICAL
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C s
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6.6650000E+03 6.68718072137E-04 -1.39630724924E-04
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1.0000000E+03 5.37665312701E-03 -1.16789627444E-03
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2.2800000E+02 2.72659955011E-02 -5.77719371624E-03
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6.4710000E+01 1.02051887724E-01 -2.34669035930E-02
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2.1060000E+01 2.75014488017E-01 -6.41653966380E-02
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7.4950000E+00 4.48451337941E-01 -1.50553355530E-01
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2.7970000E+00 2.84625652958E-01 -1.26941105595E-01
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5.2150000E-01 1.50958975887E-02 5.48348444635E-01
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1.5960000E-01 -3.16564840026E-03 5.76859318394E-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 3.79167223429E-02
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2.0020000E+00 2.08612453446E-01
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5.4560000E-01 4.97005118903E-01
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1.5170000E-01 4.82537316240E-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_fi_sf_fw" SPHERICAL
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N s
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9.0460000E+03 6.79621519877E-04 -1.46504821510E-04
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1.3570000E+03 5.45511650852E-03 -1.22946719879E-03
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3.0930000E+02 2.76674538914E-02 -6.07327545445E-03
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8.7730000E+01 1.03673364910E-01 -2.48026608134E-02
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2.8560000E+01 2.79107045226E-01 -6.78426744563E-02
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1.0210000E+01 4.48410566213E-01 -1.59178362178E-01
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3.8380000E+00 2.77593364941E-01 -1.21363460755E-01
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7.4660000E-01 1.52430445985E-02 5.56086512116E-01
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2.2480000E-01 -2.81754846536E-03 5.72107059058E-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 3.96709087784E-02
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2.9170000E+00 2.16068239238E-01
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7.9730000E-01 4.92453874495E-01
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2.1850000E-01 4.83341791895E-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_fi_sf_fw" SPHERICAL
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O s
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1.1720000E+04 6.97840268836E-04 -1.54006225570E-04
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1.7590000E+03 5.55869482385E-03 -1.28657801761E-03
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4.0080000E+02 2.81813285556E-02 -6.35344062998E-03
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1.1370000E+02 1.05405911099E-01 -2.59480261411E-02
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3.7030000E+01 2.83558262032E-01 -7.11946489147E-02
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1.3270000E+01 4.48405560591E-01 -1.65901664634E-01
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5.0250000E+00 2.70210444310E-01 -1.16087410610E-01
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1.0130000E+00 1.53539582658E-02 5.60106928216E-01
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3.0230000E-01 -2.56655742271E-03 5.69941501341E-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 4.30749830468E-02
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3.8540000E+00 2.28742631272E-01
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1.0460000E+00 5.04989848947E-01
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2.7530000E-01 4.64951296296E-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_fi_sf_fw" SPHERICAL
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F s
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1.4710000E+04 7.20124051863E-04 -1.61664501451E-04
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2.2070000E+03 5.66963383231E-03 -1.33810002432E-03
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5.0280000E+02 2.87073498218E-02 -6.60122383103E-03
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1.4260000E+02 1.07216768896E-01 -2.69596716841E-02
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4.6470000E+01 2.87440025712E-01 -7.39720731799E-02
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1.6700000E+01 4.48183088216E-01 -1.71110167604E-01
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6.3560000E+00 2.63857397997E-01 -1.11132209955E-01
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1.3160000E+00 1.52472439845E-02 5.64399447170E-01
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3.8970000E-01 -2.32051473117E-03 5.66911818490E-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 4.50455529849E-02
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4.9770000E+00 2.35837212391E-01
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1.3470000E+00 5.08380650550E-01
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3.4710000E-01 4.58133206710E-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_fi_sf_fw" SPHERICAL
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Ne s
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1.7880000E+04 7.52958694556E-04 -1.71295731581E-04
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2.6830000E+03 5.82898422050E-03 -1.39669419161E-03
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6.1150000E+02 2.94341246971E-02 -6.87295226754E-03
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1.7350000E+02 1.09503360837E-01 -2.80068225753E-02
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5.6640000E+01 2.91674882414E-01 -7.65724401953E-02
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2.0420000E+01 4.47726304645E-01 -1.75632435894E-01
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7.8100000E+00 2.56923008784E-01 -1.05511119340E-01
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1.6530000E+00 1.49604938966E-02 5.68996108317E-01
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4.8690000E-01 -2.08747887749E-03 5.62887781753E-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 4.63094601606E-02
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6.2700000E+00 2.40349598413E-01
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1.6950000E+00 5.08578882265E-01
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4.3170000E-01 4.55643035946E-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_fi_sf_fw" SPHERICAL
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Al s
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6.4150000E+04 3.41926906977E-04 -8.86841941129E-05 2.05994690504E-05
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9.6170000E+03 2.37668170050E-03 -6.08536513752E-04 1.40069124725E-04
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2.1890000E+03 1.21442840513E-02 -3.22587789110E-03 7.46419518124E-04
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6.2050000E+02 4.78860222627E-02 -1.26595826726E-02 2.92377720646E-03
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2.0270000E+02 1.47931051450E-01 -4.26827473363E-02 9.92752251737E-03
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7.3150000E+01 3.31090919849E-01 -1.04038539443E-01 2.43581221191E-02
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2.8550000E+01 4.14412242077E-01 -1.96563668389E-01 4.75102949469E-02
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1.1770000E+01 1.87747353459E-01 -8.00752070198E-02 1.97030985402E-02
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3.3000000E+00 1.14599713177E-02 5.44156733585E-01 -1.60360605922E-01
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1.1730000E+00 -1.27696244915E-03 5.74924119598E-01 -3.09553461937E-01
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1.7520000E-01 4.22877290608E-04 2.82409609172E-02 6.24069126347E-01
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6.4730000E-02 -1.97919275956E-04 -9.33755028270E-03 5.16921247596E-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 4.20934479735E-03 -7.73337117411E-04
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6.0890000E+01 3.09959115391E-02 -5.51087921688E-03
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1.9140000E+01 1.29634595482E-01 -2.46122432862E-02
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6.8810000E+00 3.21005249122E-01 -5.81866425502E-02
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2.5740000E+00 4.53489628259E-01 -9.82402009131E-02
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9.5720000E-01 2.74777023169E-01 -2.57971897751E-02
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2.0990000E-01 1.91066584962E-02 4.63382850580E-01
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5.9860000E-02 -3.13444682749E-03 6.49391172010E-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_fi_sf_fw" SPHERICAL
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Si s
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7.8860000E+04 3.40002659813E-04 -9.03930582352E-05 2.32636542811E-05
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1.1820000E+04 2.25119609695E-03 -5.90096607034E-04 1.51179353453E-04
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2.6920000E+03 1.14042065773E-02 -3.10184722599E-03 7.95540547830E-04
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7.6340000E+02 4.49608724412E-02 -1.21664788641E-02 3.12983041832E-03
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2.4960000E+02 1.39534464395E-01 -4.11091118346E-02 1.05858871374E-02
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9.0280000E+01 3.17701885361E-01 -1.01416378367E-01 2.65275589141E-02
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3.5290000E+01 4.17045023767E-01 -1.96947248374E-01 5.25132159109E-02
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1.4510000E+01 2.08327117979E-01 -9.89684283959E-02 2.82910955240E-02
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4.0530000E+00 1.43058623687E-02 5.31141450307E-01 -1.80533502988E-01
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1.4820000E+00 -2.01919809712E-03 5.88612746935E-01 -3.44373920077E-01
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2.5170000E-01 6.18669564700E-04 3.25008549485E-02 6.30134519938E-01
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9.2430000E-02 -2.80380772657E-04 -9.50219842353E-03 5.30738362954E-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 4.09159292142E-03 -8.90853028925E-04
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7.4420000E+01 3.02578209801E-02 -6.33605947985E-03
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2.3480000E+01 1.27815176251E-01 -2.88745194987E-02
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8.4880000E+00 3.21199399111E-01 -6.88232436519E-02
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3.2170000E+00 4.55025992737E-01 -1.19720067174E-01
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1.2290000E+00 2.68123511421E-01 -1.64974743641E-02
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2.9640000E-01 1.89169858824E-02 4.97358973864E-01
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8.7680000E-02 -2.49878357902E-03 6.11467681753E-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_fi_sf_fw" SPHERICAL
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P s
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9.4840000E+04 3.43940124603E-04 -9.34129858893E-05 2.57721355749E-05
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1.4220000E+04 2.16870226643E-03 -5.80145176407E-04 1.59849797981E-04
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3.2360000E+03 1.08938533634E-02 -3.02286185892E-03 8.31251773168E-04
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9.1710000E+02 4.29167713090E-02 -1.18510746907E-02 3.28046222185E-03
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2.9950000E+02 1.34138366799E-01 -4.02381984288E-02 1.11012808685E-02
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1.0810000E+02 3.09969954598E-01 -1.00605194335E-01 2.83773413025E-02
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4.2180000E+01 4.18985282529E-01 -1.98546797202E-01 5.66204151543E-02
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1.7280000E+01 2.20619757898E-01 -1.10903958793E-01 3.48801997429E-02
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4.8580000E+00 1.61542040864E-02 5.23428928892E-01 -1.97033323617E-01
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1.8180000E+00 -2.51639829036E-03 5.96375694043E-01 -3.69168560892E-01
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3.3720000E-01 7.40419580398E-04 3.58700809493E-02 6.34647302949E-01
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1.2320000E-01 -3.27540439877E-04 -9.43373322282E-03 5.41767968525E-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 4.14455391780E-03 -1.00469417746E-03
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8.7330000E+01 3.06984463177E-02 -7.16087071827E-03
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2.7590000E+01 1.30279303533E-01 -3.28604682728E-02
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1.0000000E+01 3.27897165648E-01 -7.87123134971E-02
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3.8250000E+00 4.56422695503E-01 -1.36010081824E-01
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1.4940000E+00 2.52491905533E-01 -2.55627693991E-03
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3.9210000E-01 1.72486409802E-02 5.15937179961E-01
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1.1860000E-01 -1.57715403712E-03 5.87732876852E-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_fi_sf_fw" SPHERICAL
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S s
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1.1080000E+05 3.56852069680E-04 -9.87456950531E-05 2.87022410938E-05
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1.6610000E+04 2.14685038818E-03 -5.84685808076E-04 1.70120442865E-04
|
|
3.7810000E+03 1.06587705383E-02 -3.00915889835E-03 8.71932204542E-04
|
|
1.0710000E+03 4.19050009545E-02 -1.17812765467E-02 3.44482181174E-03
|
|
3.4980000E+02 1.31045971590E-01 -3.99638208667E-02 1.16131401489E-02
|
|
1.2630000E+02 3.05029674472E-01 -1.00633116306E-01 3.00322762654E-02
|
|
4.9260000E+01 4.19612489970E-01 -2.00413536355E-01 6.01624965302E-02
|
|
2.0160000E+01 2.28148255449E-01 -1.18803318216E-01 4.00271402587E-02
|
|
5.7200000E+00 1.75906513416E-02 5.18797212559E-01 -2.11247439894E-01
|
|
2.1820000E+00 -2.94011319781E-03 6.00814752877E-01 -3.88574996416E-01
|
|
4.3270000E-01 8.38616032923E-04 3.86037004744E-02 6.40434148874E-01
|
|
1.5700000E-01 -3.63326296273E-04 -9.20500684607E-03 5.49324609190E-01
|
|
S s
|
|
1.5700000E-01 1.00000000000E+00
|
|
S s
|
|
5.0700000E-02 1.00000000000E+00
|
|
S p
|
|
3.9970000E+02 4.71803473222E-03 -1.22587420820E-03
|
|
9.4190000E+01 3.47335612447E-02 -8.79698755592E-03
|
|
2.9750000E+01 1.45139129674E-01 -3.93492882916E-02
|
|
1.0770000E+01 3.54250214136E-01 -9.33948644012E-02
|
|
4.1190000E+00 4.58374912394E-01 -1.48065041463E-01
|
|
1.6250000E+00 2.05776775384E-01 3.22842399293E-02
|
|
4.7260000E-01 1.04249055255E-02 5.56320308828E-01
|
|
1.4070000E-01 1.55327445618E-04 5.39057030769E-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_fi_sf_fw" SPHERICAL
|
|
Cl s
|
|
1.2790000E+05 3.72339911232E-04 -1.04761933930E-04 3.16938887386E-05
|
|
1.9170000E+04 2.14216620010E-03 -5.92671924966E-04 1.79806318980E-04
|
|
4.3630000E+03 1.04919770057E-02 -3.00726854215E-03 9.07024992156E-04
|
|
1.2360000E+03 4.11061280532E-02 -1.17380388368E-02 3.57950895696E-03
|
|
4.0360000E+02 1.28681851206E-01 -3.98199364645E-02 1.20414201659E-02
|
|
1.4570000E+02 3.01145524150E-01 -1.00793047599E-01 3.14104660239E-02
|
|
5.6810000E+01 4.19899328069E-01 -2.02193094385E-01 6.31463767822E-02
|
|
2.3230000E+01 2.34170344051E-01 -1.25106504376E-01 4.44118976642E-02
|
|
6.6440000E+00 1.87835249871E-02 5.15925284622E-01 -2.23626430173E-01
|
|
2.5750000E+00 -3.30280481141E-03 6.03492705168E-01 -4.03320764506E-01
|
|
5.3710000E-01 9.15827978790E-04 4.09463277683E-02 6.45643144249E-01
|
|
1.9380000E-01 -3.90615280883E-04 -8.96631095329E-03 5.54966266360E-01
|
|
Cl s
|
|
1.9380000E-01 1.00000000000E+00
|
|
Cl s
|
|
6.0800000E-02 1.00000000000E+00
|
|
Cl p
|
|
4.1760000E+02 5.56566469626E-03 -1.51919713885E-03
|
|
9.8330000E+01 4.05417300463E-02 -1.09750834316E-02
|
|
3.1040000E+01 1.65731246294E-01 -4.73104108777E-02
|
|
1.1190000E+01 3.87630348123E-01 -1.11068201863E-01
|
|
4.2490000E+00 4.56150426755E-01 -1.52794341253E-01
|
|
1.6240000E+00 1.51039622102E-01 9.02734034201E-02
|
|
5.3220000E-01 1.85115530562E-03 5.79095364681E-01
|
|
1.6200000E-01 1.87142853957E-03 4.83110587446E-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_fi_sf_fw" SPHERICAL
|
|
Ar s
|
|
1.4570000E+05 3.91321830506E-04 -1.11751172710E-04 3.49018744904E-05
|
|
2.1840000E+04 2.15560642913E-03 -6.04846482998E-04 1.89730166116E-04
|
|
4.9720000E+03 1.04094916948E-02 -3.02386712866E-03 9.41604790240E-04
|
|
1.4080000E+03 4.06179301525E-02 -1.17598798393E-02 3.70843520143E-03
|
|
4.5970000E+02 1.27158502203E-01 -3.98705398062E-02 1.24457048208E-02
|
|
1.6590000E+02 2.98538054213E-01 -1.01261432502E-01 3.26672706196E-02
|
|
6.4690000E+01 4.19892826670E-01 -2.04023045923E-01 6.57708086464E-02
|
|
2.6440000E+01 2.38265711115E-01 -1.29697581231E-01 4.80264800323E-02
|
|
7.6280000E+00 1.96151988908E-02 5.14637995234E-01 -2.34906224983E-01
|
|
2.9960000E+00 -3.55457580444E-03 6.04662867759E-01 -4.14517824832E-01
|
|
6.5040000E-01 9.58722024575E-04 4.29070762076E-02 6.50402749895E-01
|
|
2.3370000E-01 -4.04504078404E-04 -8.71122172146E-03 5.59190854571E-01
|
|
Ar s
|
|
2.3370000E-01 1.00000000000E+00
|
|
Ar s
|
|
7.0900000E-02 1.00000000000E+00
|
|
Ar p
|
|
4.5370000E+02 6.07057512889E-03 -1.70965725572E-03
|
|
1.0680000E+02 4.38930358033E-02 -1.24169937338E-02
|
|
3.3730000E+01 1.77853712585E-01 -5.24490154578E-02
|
|
1.2130000E+01 4.07163758471E-01 -1.23786757344E-01
|
|
4.5940000E+00 4.51365921544E-01 -1.50907500990E-01
|
|
1.6780000E+00 1.22182781107E-01 1.43399295139E-01
|
|
5.9090000E-01 -4.39806401966E-03 5.84013423851E-01
|
|
1.8520000E-01 2.03249525908E-03 4.37296695531E-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_fi_sf_fw" SPHERICAL
|
|
Ga s
|
|
4.8513000E+05 7.72095637412E-04 -2.47614579445E-04 9.48894378170E-05 -2.21927677244E-05
|
|
7.2719000E+04 2.91473240173E-03 -9.20801354912E-04 3.53867759159E-04 -8.31993024858E-05
|
|
1.6552000E+04 1.12274335004E-02 -3.62907182283E-03 1.38804258876E-03 -3.24800660992E-04
|
|
4.6878000E+03 3.97207268712E-02 -1.28194660381E-02 4.95655239019E-03 -1.16532199245E-03
|
|
1.5291000E+03 1.20110200949E-01 -4.18247030780E-02 1.60531326289E-02 -3.75958776803E-03
|
|
5.5181000E+02 2.82300783512E-01 -1.06220014542E-01 4.21358985743E-02 -9.93549857342E-03
|
|
2.1518000E+02 4.16000660269E-01 -2.18250134660E-01 8.74292573874E-02 -2.06016871099E-02
|
|
8.8174000E+01 2.62669486416E-01 -1.55899641672E-01 7.14587825075E-02 -1.72138618486E-02
|
|
2.7154000E+01 2.65125309362E-02 5.09435108919E-01 -3.17096558059E-01 7.95741486257E-02
|
|
1.1503000E+01 -5.98159504704E-03 6.05326723212E-01 -5.01511362615E-01 1.30823824748E-01
|
|
3.3018000E+00 1.94587609390E-03 6.28327124072E-02 6.23824438565E-01 -2.05672791652E-01
|
|
1.3314000E+00 -8.76197466262E-04 -1.11221298636E-02 6.38234177918E-01 -3.39761679376E-01
|
|
1.9316000E-01 2.13578971698E-04 2.51615656992E-03 2.40406754921E-02 6.69000755010E-01
|
|
7.0895000E-02 -1.00136732224E-04 -1.15675410819E-03 -8.05658315321E-03 4.79809037608E-01
|
|
Ga s
|
|
7.0895000E-02 1.00000000000E+00
|
|
Ga s
|
|
2.4348000E-02 1.00000000000E+00
|
|
Ga p
|
|
3.2486000E+03 2.12948674112E-03 -8.13970650014E-04 1.34699420803E-04
|
|
7.6997000E+02 1.42839506511E-02 -5.48461806185E-03 8.91452723936E-04
|
|
2.4820000E+02 6.69038175873E-02 -2.63950093317E-02 4.38896204215E-03
|
|
9.3364000E+01 2.10863010118E-01 -8.63354219117E-02 1.40740055550E-02
|
|
3.8251000E+01 4.10232760937E-01 -1.81119733238E-01 3.08088313052E-02
|
|
1.6422000E+01 3.86977035353E-01 -1.54119480950E-01 2.34416636451E-02
|
|
6.7918000E+00 1.00287274391E-01 2.42832266340E-01 -4.38087482696E-02
|
|
2.8336000E+00 -7.10010159008E-04 5.82575872512E-01 -1.29364979192E-01
|
|
1.1062000E+00 2.02308922814E-03 3.29044852449E-01 -4.51827696121E-02
|
|
2.2250000E-01 -3.11090314042E-04 1.66053197012E-02 4.58983435609E-01
|
|
6.1772000E-02 1.12520026624E-04 -3.04948471062E-03 6.62386726449E-01
|
|
Ga p
|
|
6.1772000E-02 1.00000000000E+00
|
|
Ga p
|
|
1.5164000E-02 1.00000000000E+00
|
|
Ga d
|
|
6.5337000E+01 2.75512133190E-02
|
|
1.8497000E+01 1.50448732364E-01
|
|
6.3150000E+00 3.71877088472E-01
|
|
2.1635000E+00 4.76708662007E-01
|
|
6.6675000E-01 2.88863918981E-01
|
|
1.8840000E-01 3.10911191963E-02
|
|
Ga d
|
|
1.8840000E-01 1.00000000000E+00
|
|
Ga d
|
|
5.3700000E-02 1.00000000000E+00
|
|
end
|
|
basis "Ge_aug-cc-pvdz_fi_sf_fw" SPHERICAL
|
|
Ge s
|
|
5.2180000E+05 8.08565086643E-04 -2.60737078584E-04 1.00997318545E-04 -2.60071069703E-05
|
|
7.8214000E+04 2.99453639544E-03 -9.52075973139E-04 3.69540711604E-04 -9.56259920114E-05
|
|
1.7803000E+04 1.13398745335E-02 -3.68566408258E-03 1.42535421735E-03 -3.67238746552E-04
|
|
5.0419000E+03 3.97243714590E-02 -1.28931911576E-02 5.03469724403E-03 -1.30265708044E-03
|
|
1.6445000E+03 1.19630188906E-01 -4.18671249157E-02 1.62501996703E-02 -4.19166266105E-03
|
|
5.9343000E+02 2.80975754551E-01 -1.06219625993E-01 4.25424926097E-02 -1.10350760963E-02
|
|
2.3136000E+02 4.15574911182E-01 -2.18450171672E-01 8.85794280986E-02 -2.30153372111E-02
|
|
9.4762000E+01 2.64646060930E-01 -1.57663668323E-01 7.27037374194E-02 -1.92219991958E-02
|
|
2.9274000E+01 2.71776620904E-02 5.06075168979E-01 -3.18406048613E-01 8.79520432479E-02
|
|
1.2450000E+01 -6.23961837203E-03 6.06767751342E-01 -5.10144197540E-01 1.47906837484E-01
|
|
3.6463000E+00 2.10903041957E-03 6.59548941843E-02 6.04287386163E-01 -2.23558990676E-01
|
|
1.5025000E+00 -9.77077725779E-04 -1.19151843556E-02 6.58064463665E-01 -3.86199102146E-01
|
|
2.4503000E-01 2.52112347177E-04 2.79810199701E-03 2.74950099305E-02 6.90581502411E-01
|
|
9.1594000E-02 -1.15230088139E-04 -1.25679527989E-03 -8.53324532445E-03 4.79456703760E-01
|
|
Ge s
|
|
9.1594000E-02 1.00000000000E+00
|
|
Ge s
|
|
3.3961000E-02 1.00000000000E+00
|
|
Ge p
|
|
3.5681000E+03 2.09210474026E-03 -8.11350551735E-04 1.60744091834E-04
|
|
8.4572000E+02 1.38255284177E-02 -5.39243061606E-03 1.04701257492E-03
|
|
2.7274000E+02 6.47781665493E-02 -2.59181306510E-02 5.16163988790E-03
|
|
1.0268000E+02 2.05439515668E-01 -8.54230859643E-02 1.66370674596E-02
|
|
4.2148000E+01 4.05098264591E-01 -1.81152795616E-01 3.69700313401E-02
|
|
1.8149000E+01 3.91780199508E-01 -1.61626910907E-01 2.93555493958E-02
|
|
7.5934000E+00 1.07519446605E-01 2.27282795485E-01 -4.89388707420E-02
|
|
3.1964000E+00 5.72809155049E-05 5.82490181796E-01 -1.58786548583E-01
|
|
1.2743000E+00 2.04978155368E-03 3.39912802197E-01 -5.42454596019E-02
|
|
2.8258000E-01 -3.54660277886E-04 1.86247769504E-02 4.98847931681E-01
|
|
8.4090000E-02 1.26787612416E-04 -3.11578180644E-03 6.20889818702E-01
|
|
Ge p
|
|
8.4090000E-02 1.00000000000E+00
|
|
Ge p
|
|
2.3945000E-02 1.00000000000E+00
|
|
Ge d
|
|
7.4762000E+01 2.60021093990E-02
|
|
2.1302000E+01 1.44990239588E-01
|
|
7.3436000E+00 3.68392484904E-01
|
|
2.5651000E+00 4.81770141921E-01
|
|
8.1970000E-01 2.81167580677E-01
|
|
2.4700000E-01 2.61353719933E-02
|
|
Ge d
|
|
2.4700000E-01 1.00000000000E+00
|
|
Ge d
|
|
7.7100000E-02 1.00000000000E+00
|
|
end
|
|
basis "As_aug-cc-pvdz_fi_sf_fw" SPHERICAL
|
|
As s
|
|
5.5958379E+05 8.46887198047E-04 -2.74542483105E-04 1.07490272528E-04 -2.97325290747E-05
|
|
8.3879330E+04 3.08024234654E-03 -9.85411217681E-04 3.86354518693E-04 -1.07345190525E-04
|
|
1.9092668E+04 1.14716275451E-02 -3.74868161917E-03 1.46579267233E-03 -4.05688348028E-04
|
|
5.4073925E+03 3.97771431690E-02 -1.29817901292E-02 5.12052566431E-03 -1.42241659509E-03
|
|
1.7637559E+03 1.19260792599E-01 -4.19448459290E-02 1.64628547940E-02 -4.56297171417E-03
|
|
6.3645672E+02 2.79821153854E-01 -1.06273579081E-01 4.29838074409E-02 -1.19659482297E-02
|
|
2.4808843E+02 4.15120900579E-01 -2.18670985011E-01 8.97397082492E-02 -2.50813242925E-02
|
|
1.0157851E+02 2.66355827520E-01 -1.59142813100E-01 7.38888760350E-02 -2.09192447840E-02
|
|
3.1475513E+01 2.78004012941E-02 5.03010413011E-01 -3.20072273579E-01 9.49317391623E-02
|
|
1.3437282E+01 -6.48800119745E-03 6.07941240995E-01 -5.18531480904E-01 1.62968038578E-01
|
|
4.0086900E+00 2.26913449402E-03 6.89236481520E-02 5.87670897700E-01 -2.38130420483E-01
|
|
1.6849290E+00 -1.07646100709E-03 -1.26598143024E-02 6.75274702168E-01 -4.25387121224E-01
|
|
3.0001900E-01 2.88161539460E-04 3.02603949319E-03 3.07160723844E-02 7.04306876187E-01
|
|
1.1358700E-01 -1.28574811812E-04 -1.33147806828E-03 -8.87142223767E-03 4.84615381253E-01
|
|
As s
|
|
1.1358700E-01 1.00000000000E+00
|
|
As s
|
|
4.1152000E-02 1.00000000000E+00
|
|
As p
|
|
3.8863564E+03 2.07615513298E-03 -8.16922220130E-04 1.82628138338E-04
|
|
9.2120201E+02 1.35177411513E-02 -5.35396625117E-03 1.17189859714E-03
|
|
2.9719319E+02 6.32733141568E-02 -2.56798946854E-02 5.77254009363E-03
|
|
1.1197508E+02 2.01504350112E-01 -8.50758588366E-02 1.86851314726E-02
|
|
4.6034621E+01 4.01239795824E-01 -1.81892424788E-01 4.19454078489E-02
|
|
1.9874194E+01 3.94939378037E-01 -1.67443260554E-01 3.43405449315E-02
|
|
8.3860880E+00 1.13032313579E-01 2.17230668727E-01 -5.29675438386E-02
|
|
3.5587280E+00 6.44375883494E-04 5.82668876974E-01 -1.82910064730E-01
|
|
1.4472820E+00 2.08181179143E-03 3.45531877814E-01 -6.07942336088E-02
|
|
3.4777900E-01 -3.95347590756E-04 2.02019977198E-02 5.19880897590E-01
|
|
1.0769900E-01 1.36441748833E-04 -2.95953972173E-03 6.00185479491E-01
|
|
As p
|
|
1.0769900E-01 1.00000000000E+00
|
|
As p
|
|
3.1268000E-02 1.00000000000E+00
|
|
As d
|
|
8.4424234E+01 2.48241285149E-02
|
|
2.4181589E+01 1.40846958436E-01
|
|
8.4017770E+00 3.65857131122E-01
|
|
2.9805020E+00 4.85919763730E-01
|
|
9.7900300E-01 2.74531212575E-01
|
|
3.0980000E-01 2.27523395890E-02
|
|
As d
|
|
3.0980000E-01 1.00000000000E+00
|
|
As d
|
|
1.0780000E-01 1.00000000000E+00
|
|
end
|
|
basis "Se_aug-cc-pvdz_fi_sf_fw" SPHERICAL
|
|
Se s
|
|
5.9899000E+05 8.86347897307E-04 -2.88808581052E-04 1.14265471451E-04 -3.34627956868E-05
|
|
8.9783000E+04 3.16933494558E-03 -1.02003066428E-03 4.03934785441E-04 -1.18780264581E-04
|
|
2.0435000E+04 1.16139518167E-02 -3.81536495538E-03 1.50802204331E-03 -4.41892248719E-04
|
|
5.7869000E+03 3.98634960933E-02 -1.30806193854E-02 5.21107896531E-03 -1.53199823477E-03
|
|
1.8873000E+03 1.18982487538E-01 -4.20511377197E-02 1.66852822256E-02 -4.89745472229E-03
|
|
6.8097000E+02 2.78807376443E-01 -1.06371448077E-01 4.34448020350E-02 -1.27954852497E-02
|
|
2.6539000E+02 4.14648511562E-01 -2.18903392632E-01 9.08880356151E-02 -2.69261192408E-02
|
|
1.0863000E+02 2.67860636143E-01 -1.60395474110E-01 7.50103094324E-02 -2.24282546320E-02
|
|
3.3760000E+01 2.83840139998E-02 5.00219095513E-01 -3.21976832153E-01 1.01100281597E-01
|
|
1.4465000E+01 -6.72534777351E-03 6.08891697115E-01 -5.26595283129E-01 1.76670053987E-01
|
|
4.3890000E+00 2.42472984803E-03 7.17282263428E-02 5.73431081720E-01 -2.50554239900E-01
|
|
1.8783000E+00 -1.17323433762E-03 -1.33515260234E-02 6.90337523205E-01 -4.60374521318E-01
|
|
3.5859000E-01 3.21071153728E-04 3.20327760516E-03 3.36961848206E-02 7.17784990934E-01
|
|
1.3649000E-01 -1.39637410222E-04 -1.37984273322E-03 -9.05970612677E-03 4.88881412282E-01
|
|
Se s
|
|
1.3649000E-01 1.00000000000E+00
|
|
Se s
|
|
4.8747000E-02 1.00000000000E+00
|
|
Se p
|
|
4.1356000E+03 2.12691222834E-03 -8.49201280504E-04 2.07089657318E-04
|
|
9.8034000E+02 1.36677256576E-02 -5.49244358307E-03 1.31351919670E-03
|
|
3.1635000E+02 6.37420925264E-02 -2.62629086703E-02 6.44104064993E-03
|
|
1.1925000E+02 2.02577149664E-01 -8.68335133439E-02 2.08522828557E-02
|
|
4.9068000E+01 4.02282415997E-01 -1.85409915344E-01 4.66630906977E-02
|
|
2.1212000E+01 3.93514207144E-01 -1.67887981203E-01 3.76656386091E-02
|
|
8.9462000E+00 1.11725907619E-01 2.26019676512E-01 -6.14057156138E-02
|
|
3.8236000E+00 1.85630172158E-04 5.84842494130E-01 -2.03792762236E-01
|
|
1.5883000E+00 2.19294890880E-03 3.33219894796E-01 -5.98021664933E-02
|
|
4.0969000E-01 -4.51938974089E-04 1.93745013921E-02 5.59291254541E-01
|
|
1.2459000E-01 1.43240602743E-04 -2.19665552545E-03 5.68650321625E-01
|
|
Se p
|
|
1.2459000E-01 1.00000000000E+00
|
|
Se p
|
|
3.5492000E-02 1.00000000000E+00
|
|
Se d
|
|
9.4472000E+01 2.38493073970E-02
|
|
2.7180000E+01 1.37354113735E-01
|
|
9.5068000E+00 3.63634507180E-01
|
|
3.4168000E+00 4.89197593931E-01
|
|
1.1479000E+00 2.69527817244E-01
|
|
3.6820000E-01 2.05218175682E-02
|
|
Se d
|
|
3.6820000E-01 1.00000000000E+00
|
|
Se d
|
|
1.2830000E-01 1.00000000000E+00
|
|
end
|
|
basis "Br_aug-cc-pvdz_fi_sf_fw" SPHERICAL
|
|
Br s
|
|
6.4010000E+05 9.27134231771E-04 -3.03602012267E-04 1.21336637780E-04 -3.72076075120E-05
|
|
9.5938000E+04 3.26163751945E-03 -1.05589850983E-03 4.22216098209E-04 -1.29954924132E-04
|
|
2.1833000E+04 1.17649793346E-02 -3.88521923927E-03 1.55166597679E-03 -4.76102291067E-04
|
|
6.1819000E+03 3.99675522651E-02 -1.31845275095E-02 5.30359504393E-03 -1.63199117220E-03
|
|
2.0157000E+03 1.18758971158E-01 -4.21740290202E-02 1.69106616180E-02 -5.19858449989E-03
|
|
7.2710000E+02 2.77919161074E-01 -1.06504306948E-01 4.39151079378E-02 -1.35336896871E-02
|
|
2.8328000E+02 4.14213760040E-01 -2.19175143400E-01 9.20240805018E-02 -2.85784832559E-02
|
|
1.1591000E+02 2.69184041785E-01 -1.61426805793E-01 7.60524535873E-02 -2.37536686935E-02
|
|
3.6124000E+01 2.89133618858E-02 4.97779784177E-01 -3.24130781782E-01 1.06557058951E-01
|
|
1.5532000E+01 -6.94436218305E-03 6.09562746385E-01 -5.34171713393E-01 1.89131075103E-01
|
|
4.7857000E+00 2.57137893129E-03 7.43596478703E-02 5.61520394746E-01 -2.61652335117E-01
|
|
2.0817000E+00 -1.26512751391E-03 -1.40057054911E-02 7.03263796250E-01 -4.90632883930E-01
|
|
4.2028000E-01 3.51443174597E-04 3.35188590965E-03 3.64741333351E-02 7.28446228201E-01
|
|
1.6069000E-01 -1.49383063684E-04 -1.41856306437E-03 -9.18181524714E-03 4.93980656517E-01
|
|
Br s
|
|
1.6069000E-01 1.00000000000E+00
|
|
Br s
|
|
5.6946000E-02 1.00000000000E+00
|
|
Br p
|
|
4.3408000E+03 2.21722081018E-03 -8.98014270113E-04 2.34417885768E-04
|
|
1.0289000E+03 1.40837192593E-02 -5.73747999286E-03 1.47072007799E-03
|
|
3.3202000E+02 6.53660465710E-02 -2.73440602466E-02 7.17998795106E-03
|
|
1.2516000E+02 2.06669319780E-01 -8.99031332182E-02 2.31572268811E-02
|
|
5.1511000E+01 4.06249798188E-01 -1.90622814208E-01 5.13992850536E-02
|
|
2.2281000E+01 3.89222040824E-01 -1.64700154270E-01 3.94071297428E-02
|
|
9.3417000E+00 1.06484694315E-01 2.46928564886E-01 -7.32582538629E-02
|
|
4.0132000E+00 -9.03958680509E-04 5.88795236329E-01 -2.24454992981E-01
|
|
1.7002000E+00 2.37859783460E-03 3.08628582718E-01 -4.82123791127E-02
|
|
4.7194000E-01 -5.44112265541E-04 1.73460400200E-02 5.84458550929E-01
|
|
1.4421000E-01 1.61304437406E-04 -1.31390728244E-03 5.44660753752E-01
|
|
Br p
|
|
1.4421000E-01 1.00000000000E+00
|
|
Br p
|
|
4.1049000E-02 1.00000000000E+00
|
|
Br d
|
|
1.0483000E+02 2.30663000917E-02
|
|
3.0272000E+01 1.34540869805E-01
|
|
1.0649000E+01 3.61970341282E-01
|
|
3.8696000E+00 4.91893908431E-01
|
|
1.3239000E+00 2.65497340035E-01
|
|
4.0980000E-01 1.87890151944E-02
|
|
Br d
|
|
4.0980000E-01 1.00000000000E+00
|
|
Br d
|
|
1.7190000E-01 1.00000000000E+00
|
|
end
|
|
basis "Kr_aug-cc-pvdz_fi_sf_fw" SPHERICAL
|
|
Kr s
|
|
6.8135882E+05 9.70747830996E-04 -3.19422679702E-04 1.28896212824E-04 -4.10659849920E-05
|
|
1.0212648E+05 3.36335591024E-03 -1.09505668916E-03 4.41987712648E-04 -1.41282736212E-04
|
|
2.3243710E+04 1.19454835818E-02 -3.96526261172E-03 1.59943392530E-03 -5.09882785754E-04
|
|
6.5820073E+03 4.01498052508E-02 -1.33144911935E-02 5.40614905477E-03 -1.72765888328E-03
|
|
2.1464286E+03 1.18672906204E-01 -4.23474145950E-02 1.71515367567E-02 -5.47912735775E-03
|
|
7.7433782E+02 2.77154333651E-01 -1.06684798540E-01 4.43969889470E-02 -1.42054957637E-02
|
|
3.0167020E+02 4.13694783534E-01 -2.19448919071E-01 9.31262417512E-02 -3.00781601058E-02
|
|
1.2341184E+02 2.70269709097E-01 -1.62205239065E-01 7.69861344814E-02 -2.49245925477E-02
|
|
3.8567551E+01 2.94011840732E-02 4.95685028969E-01 -3.26484056646E-01 1.11495484243E-01
|
|
1.6637379E+01 -7.15203335650E-03 6.09983200373E-01 -5.41264281426E-01 2.00590623249E-01
|
|
5.1987950E+00 2.71230499048E-03 7.67871094763E-02 5.51628855150E-01 -2.71902359087E-01
|
|
2.2948140E+00 -1.35361062796E-03 -1.46083401009E-02 7.14350567867E-01 -5.17102114714E-01
|
|
4.8521100E-01 3.80054987304E-04 3.47487733004E-03 3.90682463647E-02 7.37306143534E-01
|
|
1.8627000E-01 -1.58253459586E-04 -1.44925216602E-03 -9.25746479985E-03 4.99244167890E-01
|
|
Kr s
|
|
1.8627000E-01 1.00000000000E+00
|
|
Kr s
|
|
6.5145000E-02 1.00000000000E+00
|
|
Kr p
|
|
4.4742699E+03 2.36604091244E-03 -9.72204458148E-04 2.66365076138E-04
|
|
1.0605790E+03 1.48842499321E-02 -6.14386502454E-03 1.65626634732E-03
|
|
3.4220812E+02 6.86080602857E-02 -2.91592567809E-02 8.03796937302E-03
|
|
1.2899842E+02 2.14676162763E-01 -9.47806872794E-02 2.56987413632E-02
|
|
5.3087222E+01 4.13533724324E-01 -1.97989900783E-01 5.60867359807E-02
|
|
2.2959425E+01 3.80669331813E-01 -1.56000805602E-01 3.87831892458E-02
|
|
9.5073000E+00 9.66664050841E-02 2.84566716298E-01 -9.09714583646E-02
|
|
4.0830550E+00 -2.43073310819E-03 5.95465502461E-01 -2.44297758857E-01
|
|
1.7504460E+00 2.59254342182E-03 2.66666302508E-01 -2.04788854476E-02
|
|
5.2919000E-01 -6.59708738757E-04 1.23464222011E-02 6.03792683385E-01
|
|
1.6436900E-01 2.00797584731E-04 -9.34099251492E-04 5.19556992039E-01
|
|
Kr p
|
|
1.6436900E-01 1.00000000000E+00
|
|
Kr p
|
|
4.6606000E-02 1.00000000000E+00
|
|
Kr d
|
|
1.1552532E+02 2.24185067166E-02
|
|
3.3465246E+01 1.32254708217E-01
|
|
1.1830459E+01 3.60623291379E-01
|
|
4.3397710E+00 4.94536886952E-01
|
|
1.5075240E+00 2.60614446565E-01
|
|
5.0300000E-01 1.73730170646E-02
|
|
Kr d
|
|
5.0300000E-01 1.00000000000E+00
|
|
Kr d
|
|
2.1550000E-01 1.00000000000E+00
|
|
end
|