mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
6178 lines
924 KiB
Plaintext
Executable File
6178 lines
924 KiB
Plaintext
Executable File
Br:cc-pVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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5 4 2
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14 11 6
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640100.000000000000 95938.000000000000 21833.000000000000 6181.900000000000 2015.700000000000 727.100000000000 283.280000000000 115.910000000000 36.124000000000 15.532000000000 4.785700000000 2.081700000000 0.420280000000 0.160690000000
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0.000198400000 -0.000062500000 0.000024800000 -0.000007600000 0.000000000000
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0.001540000000 -0.000481600000 0.000191900000 -0.000058800000 0.000000000000
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0.008009600000 -0.002546600000 0.001010000000 -0.000309200000 0.000000000000
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0.032734100000 -0.010411200000 0.004165900000 -0.001276600000 0.000000000000
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0.107448000000 -0.036517900000 0.014568300000 -0.004463400000 0.000000000000
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0.268894600000 -0.099629500000 0.040834500000 -0.012557500000 0.000000000000
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0.420441100000 -0.214131000000 0.089485900000 -0.027614500000 0.000000000000
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0.283804100000 -0.186091100000 0.087278600000 -0.027394500000 0.000000000000
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0.031545500000 0.462826100000 -0.293364400000 0.096409400000 0.000000000000
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-0.007426800000 0.644114100000 -0.566710900000 0.197687100000 0.000000000000
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0.002772800000 0.082550200000 0.510565800000 -0.226669300000 0.000000000000
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-0.001363500000 -0.014969400000 0.747721400000 -0.524116500000 0.000000000000
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0.000381200000 0.003528800000 0.042151200000 0.688986500000 0.000000000000
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-0.000161500000 -0.001490900000 -0.010661200000 0.534433100000 1.000000000000
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4340.800000000000 1028.900000000000 332.020000000000 125.160000000000 51.511000000000 22.281000000000 9.341700000000 4.013200000000 1.700200000000 0.471940000000 0.144210000000
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0.001444800000 -0.000581900000 0.000151800000 0.000000000000
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0.012128800000 -0.004906500000 0.001256300000 0.000000000000
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0.060807700000 -0.025251400000 0.006622400000 0.000000000000
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0.200935800000 -0.086944500000 0.022381600000 0.000000000000
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0.404741900000 -0.189342200000 0.050971700000 0.000000000000
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0.395715100000 -0.171088200000 0.041400900000 0.000000000000
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0.110221300000 0.236875500000 -0.070397000000 0.000000000000
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-0.000909000000 0.589840000000 -0.223254000000 0.000000000000
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0.002483200000 0.317194400000 -0.056417900000 0.000000000000
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-0.000574400000 0.017983300000 0.580807900000 0.000000000000
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0.000169100000 -0.001468300000 0.550813200000 1.000000000000
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104.830000000000 30.272000000000 10.649000000000 3.869600000000 1.323900000000 0.409800000000
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0.022658300000 0.000000000000
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0.134589500000 0.000000000000
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0.364718100000 0.000000000000
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0.490419600000 0.000000000000
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0.271388500000 0.000000000000
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0.000000000000 1.000000000000
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Br:cc-pVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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6 5 3 1
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20 13 9 1
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10639000.000000000000 1593400.000000000000 362610.000000000000 102700.000000000000 33501.000000000000 12093.000000000000 4715.900000000000 1955.600000000000 852.610000000000 387.670000000000 182.680000000000 88.245000000000 39.263000000000 19.234000000000 9.405700000000 4.160100000000 1.899500000000 0.604720000000 0.301140000000 0.125150000000
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0.000005900000 -0.000001900000 0.000000700000 -0.000000200000 0.000000000000 0.000000000000
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0.000046100000 -0.000014500000 0.000005700000 -0.000001800000 0.000000000000 0.000000000000
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0.000242200000 -0.000076100000 0.000030300000 -0.000009300000 0.000000000000 0.000000000000
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0.001022600000 -0.000321000000 0.000127500000 -0.000039100000 0.000000000000 0.000000000000
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0.003711300000 -0.001170900000 0.000465900000 -0.000142800000 0.000000000000 0.000000000000
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0.011978500000 -0.003796800000 0.001509600000 -0.000462800000 0.000000000000 0.000000000000
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0.034692700000 -0.011230700000 0.004485200000 -0.001375000000 0.000000000000 0.000000000000
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0.089123900000 -0.029927700000 0.011983500000 -0.003678400000 0.000000000000 0.000000000000
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0.193455700000 -0.071270600000 0.028957100000 -0.008898100000 0.000000000000 0.000000000000
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0.320901900000 -0.140313600000 0.058156600000 -0.017952900000 0.000000000000 0.000000000000
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0.329923300000 -0.203076300000 0.088813300000 -0.027573200000 0.000000000000 0.000000000000
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0.149412100000 -0.096098500000 0.044524400000 -0.014095300000 0.000000000000 0.000000000000
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0.014993800000 0.355808600000 -0.206038700000 0.067256100000 0.000000000000 0.000000000000
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-0.000916500000 0.592179200000 -0.512701700000 0.176692800000 0.000000000000 0.000000000000
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0.000438000000 0.221597700000 -0.150934900000 0.052886100000 0.000000000000 0.000000000000
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-0.000239800000 0.013764800000 0.678920300000 -0.307595500000 0.000000000000 0.000000000000
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0.000073600000 0.000839500000 0.581769700000 -0.470065800000 0.000000000000 0.000000000000
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-0.000036700000 -0.000045100000 0.046755500000 0.255876100000 1.000000000000 0.000000000000
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0.000023900000 -0.000008500000 -0.011182500000 0.698034100000 0.000000000000 0.000000000000
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-0.000005600000 -0.000012400000 0.002440200000 0.296725600000 0.000000000000 1.000000000000
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8676.500000000000 2055.900000000000 666.230000000000 253.100000000000 106.120000000000 47.242000000000 21.825000000000 9.968400000000 4.517100000000 1.998200000000 0.709880000000 0.281450000000 0.102040000000
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0.000435700000 -0.000174800000 0.000045100000 0.000000000000 0.000000000000
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0.003781500000 -0.001526300000 0.000396400000 0.000000000000 0.000000000000
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0.020478200000 -0.008339900000 0.002155500000 0.000000000000 0.000000000000
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0.079283400000 -0.033220300000 0.008672000000 0.000000000000 0.000000000000
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0.217847300000 -0.095418000000 0.024868000000 0.000000000000 0.000000000000
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0.387858500000 -0.182402600000 0.048547200000 0.000000000000 0.000000000000
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0.359435000000 -0.155830800000 0.039615600000 0.000000000000 0.000000000000
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0.112199500000 0.186789900000 -0.060574900000 0.000000000000 0.000000000000
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0.004387400000 0.542773300000 -0.187169900000 0.000000000000 0.000000000000
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0.001780900000 0.387330900000 -0.137775700000 0.000000000000 0.000000000000
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-0.000457600000 0.045306900000 0.292802100000 1.000000000000 0.000000000000
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0.000212200000 -0.004378400000 0.576089600000 0.000000000000 0.000000000000
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-0.000073400000 0.001811100000 0.307861700000 0.000000000000 1.000000000000
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403.830000000000 121.170000000000 46.345000000000 19.721000000000 8.862400000000 3.996200000000 1.763600000000 0.706190000000 0.263900000000
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0.001473200000 0.000000000000 0.000000000000
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0.012672500000 0.000000000000 0.000000000000
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0.058045100000 0.000000000000 0.000000000000
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0.170510300000 0.000000000000 0.000000000000
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0.318595800000 0.000000000000 0.000000000000
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0.384502300000 0.000000000000 0.000000000000
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0.273773700000 0.000000000000 0.000000000000
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0.074396700000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.551500000000
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1.000000000000
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Br:cc-pVQZ
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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7 6 4 2 1
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21 16 12 2 1
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16475000.000000000000 2466600.000000000000 561310.000000000000 158990.000000000000 51869.000000000000 18726.000000000000 7303.600000000000 3029.100000000000 1320.800000000000 600.030000000000 281.900000000000 135.540000000000 64.870000000000 32.129000000000 16.037000000000 7.784900000000 3.724700000000 1.758300000000 0.583310000000 0.278560000000 0.118290000000
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0.000003400000 -0.000001100000 0.000000400000 -0.000000100000 0.000000000000 0.000000000000 0.000000000000
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0.000026700000 -0.000008400000 0.000003300000 -0.000001000000 0.000000000000 0.000000000000 0.000000000000
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0.000140400000 -0.000044100000 0.000017500000 -0.000005400000 0.000000000000 0.000000000000 0.000000000000
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0.000592700000 -0.000186200000 0.000074000000 -0.000022700000 0.000000000000 0.000000000000 0.000000000000
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0.002156100000 -0.000678300000 0.000269700000 -0.000082700000 0.000000000000 0.000000000000 0.000000000000
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0.006995900000 -0.002212200000 0.000879900000 -0.000269400000 0.000000000000 0.000000000000 0.000000000000
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0.020564500000 -0.006575200000 0.002619800000 -0.000804200000 0.000000000000 0.000000000000 0.000000000000
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0.054589300000 -0.017932800000 0.007167100000 -0.002194900000 0.000000000000 0.000000000000 0.000000000000
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0.127522600000 -0.044332100000 0.017856100000 -0.005493900000 0.000000000000 0.000000000000 0.000000000000
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0.245978000000 -0.096347800000 0.039396000000 -0.012096000000 0.000000000000 0.000000000000 0.000000000000
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0.343650800000 -0.169681400000 0.071710200000 -0.022262300000 0.000000000000 0.000000000000 0.000000000000
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0.270253000000 -0.192076900000 0.085887700000 -0.026606300000 0.000000000000 0.000000000000 0.000000000000
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0.074479500000 0.020873100000 -0.010386100000 0.002758000000 0.000000000000 0.000000000000 0.000000000000
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0.000878700000 0.474499600000 -0.304013500000 0.101680300000 0.000000000000 0.000000000000 0.000000000000
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0.001575500000 0.521490700000 -0.493317800000 0.170413200000 0.000000000000 0.000000000000 0.000000000000
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-0.000760200000 0.134800100000 0.016089000000 -0.006222000000 0.000000000000 0.000000000000 0.000000000000
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0.000321100000 0.003661400000 0.714668600000 -0.345257000000 0.000000000000 0.000000000000 0.000000000000
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-0.000158600000 0.001884000000 0.490479500000 -0.423484000000 0.000000000000 0.000000000000 0.000000000000
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0.000065900000 -0.000458200000 0.033757300000 0.335472000000 1.000000000000 0.000000000000 0.000000000000
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-0.000037400000 0.000216500000 -0.006792500000 0.677972400000 0.000000000000 1.000000000000 0.000000000000
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0.000010000000 -0.000067800000 0.001691600000 0.252308000000 0.000000000000 0.000000000000 1.000000000000
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26607.000000000000 6298.200000000000 2045.200000000000 782.160000000000 331.630000000000 151.110000000000 72.392000000000 35.862000000000 18.134000000000 9.043000000000 4.450000000000 2.166100000000 0.996280000000 0.454430000000 0.194040000000 0.078997000000
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0.000061900000 -0.000024800000 0.000006400000 0.000000000000 0.000000000000 0.000000000000
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0.000549900000 -0.000221200000 0.000057200000 0.000000000000 0.000000000000 0.000000000000
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0.003162000000 -0.001273600000 0.000329700000 0.000000000000 0.000000000000 0.000000000000
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0.013797900000 -0.005617900000 0.001456200000 0.000000000000 0.000000000000 0.000000000000
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0.047981200000 -0.019860000000 0.005159100000 0.000000000000 0.000000000000 0.000000000000
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0.131571000000 -0.056553100000 0.014761700000 0.000000000000 0.000000000000 0.000000000000
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0.268586100000 -0.120947900000 0.031769400000 0.000000000000 0.000000000000 0.000000000000
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0.368347300000 -0.177309800000 0.047068000000 0.000000000000 0.000000000000 0.000000000000
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0.271136300000 -0.092147200000 0.022387100000 0.000000000000 0.000000000000 0.000000000000
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0.076222200000 0.218768300000 -0.072025400000 0.000000000000 0.000000000000 0.000000000000
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0.004674900000 0.485467000000 -0.162642900000 0.000000000000 0.000000000000 0.000000000000
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0.001256500000 0.372197000000 -0.149650300000 0.000000000000 0.000000000000 0.000000000000
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-0.000235700000 0.077690700000 0.106451700000 0.000000000000 0.000000000000 0.000000000000
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|
0.000133200000 0.000654100000 0.436026600000 1.000000000000 0.000000000000 0.000000000000
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-0.000068900000 0.001799800000 0.468052300000 0.000000000000 1.000000000000 0.000000000000
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0.000013800000 -0.000065500000 0.169151300000 0.000000000000 0.000000000000 1.000000000000
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1289.600000000000 389.750000000000 151.760000000000 67.223000000000 31.913000000000 15.857000000000 8.054500000000 4.088700000000 2.055600000000 0.995090000000 0.423130000000 0.177900000000
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0.000119000000 0.000000000000 0.000000000000 0.000000000000
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0.001155100000 0.000000000000 0.000000000000 0.000000000000
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0.006764800000 0.000000000000 0.000000000000 0.000000000000
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0.027301700000 0.000000000000 0.000000000000 0.000000000000
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0.080929800000 0.000000000000 0.000000000000 0.000000000000
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0.179401100000 0.000000000000 0.000000000000 0.000000000000
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0.284008600000 0.000000000000 0.000000000000 0.000000000000
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0.326679700000 0.000000000000 0.000000000000 0.000000000000
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0.258490000000 0.000000000000 0.000000000000 0.000000000000
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0.112894600000 1.000000000000 0.000000000000 0.000000000000
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0.017260500000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.340700000000 0.825700000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.649100000000
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1.000000000000
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Br:cc-pV5Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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8 7 5 3 2 1
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26 17 13 3 2 1
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165735150.000000000000 24774379.000000000000 5628202.000000000000 1591899.699999999953 518263.799999999988 186490.920000000013 72332.493000000002 29761.134999999998 12851.712000000000 5780.943000000000 2695.009800000000 1297.660400000000 643.634930000000 327.951940000000 170.922620000000 90.250141000000 46.292467000000 24.848661000000 13.347137000000 6.948258000000 3.625075000000 1.882153000000 0.910822000000 0.463957000000 0.216933000000 0.098406000000
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0.000000190000 -0.000000060000 0.000000020000 0.000000007000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000001490000 -0.000000470000 0.000000190000 -0.000000057000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000007880000 -0.000002470000 0.000000980000 -0.000000301000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000033390000 -0.000010480000 0.000004160000 -0.000001276000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000122310000 -0.000038400000 0.000015260000 -0.000004678000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000403210000 -0.000126600000 0.000050310000 -0.000015416000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001225640000 -0.000385450000 0.000153250000 -0.000046975000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003482350000 -0.001097610000 0.000436370000 -0.000133721000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009308560000 -0.002953790000 0.001175800000 -0.000360485000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023388300000 -0.007514600000 0.002994600000 -0.000917976000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054553000000 -0.018023000000 0.007211900000 -0.002212900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114947900000 -0.040025500000 0.016115100000 -0.004947300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.207922500000 -0.080291900000 0.032794300000 -0.010095100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295159600000 -0.137216600000 0.057430900000 -0.017732400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279876600000 -0.176943900000 0.077618700000 -0.024165300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.136975200000 -0.097703300000 0.045646400000 -0.014318000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021215400000 0.206763300000 -0.113117100000 0.036281200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000025400000 0.514841900000 -0.379559600000 0.128655200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000457000000 0.379920600000 -0.385149400000 0.135688800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000234800000 0.083012800000 0.123685100000 -0.051676400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000068580000 0.003215700000 0.640613800000 -0.303072400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000061160000 0.001712900000 0.470743600000 -0.407383800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
39391.529999999999 9325.222500000000 3028.994300000000 1159.514500000000 492.681310000000 225.174510000000 108.593260000000 54.336079000000 27.936650000000 14.539626000000 7.421307000000 3.730389000000 1.854127000000 0.845337000000 0.392152000000 0.172767000000 0.072908000000
|
|
|
|
0.000031200000 -0.000012500000 0.000003200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000278000000 -0.000111600000 0.000028800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001613800000 -0.000649900000 0.000168400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007204900000 -0.002915900000 0.000754300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026087300000 -0.010700900000 0.002780100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077297100000 -0.032495100000 0.008446200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180477500000 -0.079112300000 0.020737600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310612600000 -0.143525200000 0.037754200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345429700000 -0.165824800000 0.044206200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194851500000 -0.010659100000 -0.002177500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.040386000000 0.305066200000 -0.097953000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002309100000 0.481356300000 -0.169265600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000671500000 0.294276900000 -0.111749000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1850.635400000000 557.071250000000 216.486870000000 96.138850000000 46.126380000000 23.201164000000 12.055926000000 6.325545000000 3.304922000000 1.704253000000 0.839940000000 0.356953000000 0.152000000000
|
|
|
|
0.000053800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000540200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003301200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014355100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046116800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114787300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.214536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295313100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304093800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.255000000000 0.495500000000 0.962700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.439000000000 0.976800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.819300000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 1
|
|
15 12 7 1
|
|
|
|
640100.000000000000 95938.000000000000 21833.000000000000 6181.900000000000 2015.700000000000 727.100000000000 283.280000000000 115.910000000000 36.124000000000 15.532000000000 4.785700000000 2.081700000000 0.420280000000 0.160690000000 1.989300000000
|
|
|
|
0.000198400000 -0.000062500000 0.000024800000 -0.000007600000 0.000000000000 0.000000000000
|
|
0.001540000000 -0.000481600000 0.000191900000 -0.000058800000 0.000000000000 0.000000000000
|
|
0.008009600000 -0.002546600000 0.001010000000 -0.000309200000 0.000000000000 0.000000000000
|
|
0.032734100000 -0.010411200000 0.004165900000 -0.001276600000 0.000000000000 0.000000000000
|
|
0.107448000000 -0.036517900000 0.014568300000 -0.004463400000 0.000000000000 0.000000000000
|
|
0.268894600000 -0.099629500000 0.040834500000 -0.012557500000 0.000000000000 0.000000000000
|
|
0.420441100000 -0.214131000000 0.089485900000 -0.027614500000 0.000000000000 0.000000000000
|
|
0.283804100000 -0.186091100000 0.087278600000 -0.027394500000 0.000000000000 0.000000000000
|
|
0.031545500000 0.462826100000 -0.293364400000 0.096409400000 0.000000000000 0.000000000000
|
|
-0.007426800000 0.644114100000 -0.566710900000 0.197687100000 0.000000000000 0.000000000000
|
|
0.002772800000 0.082550200000 0.510565800000 -0.226669300000 0.000000000000 0.000000000000
|
|
-0.001363500000 -0.014969400000 0.747721400000 -0.524116500000 0.000000000000 0.000000000000
|
|
0.000381200000 0.003528800000 0.042151200000 0.688986500000 0.000000000000 0.000000000000
|
|
-0.000161500000 -0.001490900000 -0.010661200000 0.534433100000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4340.800000000000 1028.900000000000 332.020000000000 125.160000000000 51.511000000000 22.281000000000 9.341700000000 4.013200000000 1.700200000000 0.471940000000 0.144210000000 2.357500000000
|
|
|
|
0.001444800000 -0.000581900000 0.000151800000 0.000000000000 0.000000000000
|
|
0.012128800000 -0.004906500000 0.001256300000 0.000000000000 0.000000000000
|
|
0.060807700000 -0.025251400000 0.006622400000 0.000000000000 0.000000000000
|
|
0.200935800000 -0.086944500000 0.022381600000 0.000000000000 0.000000000000
|
|
0.404741900000 -0.189342200000 0.050971700000 0.000000000000 0.000000000000
|
|
0.395715100000 -0.171088200000 0.041400900000 0.000000000000 0.000000000000
|
|
0.110221300000 0.236875500000 -0.070397000000 0.000000000000 0.000000000000
|
|
-0.000909000000 0.589840000000 -0.223254000000 0.000000000000 0.000000000000
|
|
0.002483200000 0.317194400000 -0.056417900000 0.000000000000 0.000000000000
|
|
-0.000574400000 0.017983300000 0.580807900000 0.000000000000 0.000000000000
|
|
0.000169100000 -0.001468300000 0.550813200000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.830000000000 30.272000000000 10.649000000000 3.869600000000 1.323900000000 0.409800000000 2.231100000000
|
|
|
|
0.022658300000 0.000000000000 0.000000000000
|
|
0.134589500000 0.000000000000 0.000000000000
|
|
0.364718100000 0.000000000000 0.000000000000
|
|
0.490419600000 0.000000000000 0.000000000000
|
|
0.271388500000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.971400000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 5 3 1
|
|
22 15 11 3 1
|
|
|
|
10639000.000000000000 1593400.000000000000 362610.000000000000 102700.000000000000 33501.000000000000 12093.000000000000 4715.900000000000 1955.600000000000 852.610000000000 387.670000000000 182.680000000000 88.245000000000 39.263000000000 19.234000000000 9.405700000000 4.160100000000 1.899500000000 0.604720000000 0.301140000000 0.125150000000 9.608900000000 1.993700000000
|
|
|
|
0.000005900000 -0.000001900000 0.000000700000 -0.000000200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046100000 -0.000014500000 0.000005700000 -0.000001800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242200000 -0.000076100000 0.000030300000 -0.000009300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001022600000 -0.000321000000 0.000127500000 -0.000039100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003711300000 -0.001170900000 0.000465900000 -0.000142800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978500000 -0.003796800000 0.001509600000 -0.000462800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034692700000 -0.011230700000 0.004485200000 -0.001375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089123900000 -0.029927700000 0.011983500000 -0.003678400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193455700000 -0.071270600000 0.028957100000 -0.008898100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320901900000 -0.140313600000 0.058156600000 -0.017952900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329923300000 -0.203076300000 0.088813300000 -0.027573200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.149412100000 -0.096098500000 0.044524400000 -0.014095300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014993800000 0.355808600000 -0.206038700000 0.067256100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000916500000 0.592179200000 -0.512701700000 0.176692800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000438000000 0.221597700000 -0.150934900000 0.052886100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000239800000 0.013764800000 0.678920300000 -0.307595500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000073600000 0.000839500000 0.581769700000 -0.470065800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000036700000 -0.000045100000 0.046755500000 0.255876100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000023900000 -0.000008500000 -0.011182500000 0.698034100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000005600000 -0.000012400000 0.002440200000 0.296725600000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8676.500000000000 2055.900000000000 666.230000000000 253.100000000000 106.120000000000 47.242000000000 21.825000000000 9.968400000000 4.517100000000 1.998200000000 0.709880000000 0.281450000000 0.102040000000 12.677100000000 2.417600000000
|
|
|
|
0.000435700000 -0.000174800000 0.000045100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003781500000 -0.001526300000 0.000396400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020478200000 -0.008339900000 0.002155500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079283400000 -0.033220300000 0.008672000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217847300000 -0.095418000000 0.024868000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.387858500000 -0.182402600000 0.048547200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.359435000000 -0.155830800000 0.039615600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112199500000 0.186789900000 -0.060574900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004387400000 0.542773300000 -0.187169900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001780900000 0.387330900000 -0.137775700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000457600000 0.045306900000 0.292802100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000212200000 -0.004378400000 0.576089600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000073400000 0.001811100000 0.307861700000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
403.830000000000 121.170000000000 46.345000000000 19.721000000000 8.862400000000 3.996200000000 1.763600000000 0.706190000000 0.263900000000 6.742000000000 2.477100000000
|
|
|
|
0.001473200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012672500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058045100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170510300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318595800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384502300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.273773700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074396700000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.551500000000 10.729800000000 3.526900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.134000000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 7 5 3 1
|
|
24 19 15 5 3 1
|
|
|
|
16475000.000000000000 2466600.000000000000 561310.000000000000 158990.000000000000 51869.000000000000 18726.000000000000 7303.600000000000 3029.100000000000 1320.800000000000 600.030000000000 281.900000000000 135.540000000000 64.870000000000 32.129000000000 16.037000000000 7.784900000000 3.724700000000 1.758300000000 0.583310000000 0.278560000000 0.118290000000 36.994000000000 8.690000000000 2.041400000000
|
|
|
|
0.000003400000 -0.000001100000 0.000000400000 -0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000026700000 -0.000008400000 0.000003300000 -0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000140400000 -0.000044100000 0.000017500000 -0.000005400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000592700000 -0.000186200000 0.000074000000 -0.000022700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002156100000 -0.000678300000 0.000269700000 -0.000082700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006995900000 -0.002212200000 0.000879900000 -0.000269400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020564500000 -0.006575200000 0.002619800000 -0.000804200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054589300000 -0.017932800000 0.007167100000 -0.002194900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127522600000 -0.044332100000 0.017856100000 -0.005493900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245978000000 -0.096347800000 0.039396000000 -0.012096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343650800000 -0.169681400000 0.071710200000 -0.022262300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270253000000 -0.192076900000 0.085887700000 -0.026606300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074479500000 0.020873100000 -0.010386100000 0.002758000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000878700000 0.474499600000 -0.304013500000 0.101680300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001575500000 0.521490700000 -0.493317800000 0.170413200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000760200000 0.134800100000 0.016089000000 -0.006222000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000321100000 0.003661400000 0.714668600000 -0.345257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000158600000 0.001884000000 0.490479500000 -0.423484000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000065900000 -0.000458200000 0.033757300000 0.335472000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000037400000 0.000216500000 -0.006792500000 0.677972400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000010000000 -0.000067800000 0.001691600000 0.252308000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26607.000000000000 6298.200000000000 2045.200000000000 782.160000000000 331.630000000000 151.110000000000 72.392000000000 35.862000000000 18.134000000000 9.043000000000 4.450000000000 2.166100000000 0.996280000000 0.454430000000 0.194040000000 0.078997000000 9.994000000000 4.655300000000 2.168400000000
|
|
|
|
0.000061900000 -0.000024800000 0.000006400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000549900000 -0.000221200000 0.000057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003162000000 -0.001273600000 0.000329700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013797900000 -0.005617900000 0.001456200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047981200000 -0.019860000000 0.005159100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131571000000 -0.056553100000 0.014761700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268586100000 -0.120947900000 0.031769400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368347300000 -0.177309800000 0.047068000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271136300000 -0.092147200000 0.022387100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076222200000 0.218768300000 -0.072025400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004674900000 0.485467000000 -0.162642900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001256500000 0.372197000000 -0.149650300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000235700000 0.077690700000 0.106451700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000133200000 0.000654100000 0.436026600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000068900000 0.001799800000 0.468052300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013800000 -0.000065500000 0.169151300000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1289.600000000000 389.750000000000 151.760000000000 67.223000000000 31.913000000000 15.857000000000 8.054500000000 4.088700000000 2.055600000000 0.995090000000 0.423130000000 0.177900000000 8.925500000000 4.449300000000 2.217900000000
|
|
|
|
0.000119000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001155100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006764800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.080929800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179401100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284008600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326679700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.258490000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112894600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017260500000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.340700000000 0.825700000000 14.738000000000 5.635100000000 2.154500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.649100000000 9.964800000000 2.394700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.598300000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
15 12 7
|
|
|
|
640100.000000000000 95938.000000000000 21833.000000000000 6181.900000000000 2015.700000000000 727.100000000000 283.280000000000 115.910000000000 36.124000000000 15.532000000000 4.785700000000 2.081700000000 0.420280000000 0.160690000000 0.056946000000
|
|
|
|
0.000198400000 -0.000062500000 0.000024800000 -0.000007600000 0.000000000000 0.000000000000
|
|
0.001540000000 -0.000481600000 0.000191900000 -0.000058800000 0.000000000000 0.000000000000
|
|
0.008009600000 -0.002546600000 0.001010000000 -0.000309200000 0.000000000000 0.000000000000
|
|
0.032734100000 -0.010411200000 0.004165900000 -0.001276600000 0.000000000000 0.000000000000
|
|
0.107448000000 -0.036517900000 0.014568300000 -0.004463400000 0.000000000000 0.000000000000
|
|
0.268894600000 -0.099629500000 0.040834500000 -0.012557500000 0.000000000000 0.000000000000
|
|
0.420441100000 -0.214131000000 0.089485900000 -0.027614500000 0.000000000000 0.000000000000
|
|
0.283804100000 -0.186091100000 0.087278600000 -0.027394500000 0.000000000000 0.000000000000
|
|
0.031545500000 0.462826100000 -0.293364400000 0.096409400000 0.000000000000 0.000000000000
|
|
-0.007426800000 0.644114100000 -0.566710900000 0.197687100000 0.000000000000 0.000000000000
|
|
0.002772800000 0.082550200000 0.510565800000 -0.226669300000 0.000000000000 0.000000000000
|
|
-0.001363500000 -0.014969400000 0.747721400000 -0.524116500000 0.000000000000 0.000000000000
|
|
0.000381200000 0.003528800000 0.042151200000 0.688986500000 0.000000000000 0.000000000000
|
|
-0.000161500000 -0.001490900000 -0.010661200000 0.534433100000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4340.800000000000 1028.900000000000 332.020000000000 125.160000000000 51.511000000000 22.281000000000 9.341700000000 4.013200000000 1.700200000000 0.471940000000 0.144210000000 0.041049000000
|
|
|
|
0.001444800000 -0.000581900000 0.000151800000 0.000000000000 0.000000000000
|
|
0.012128800000 -0.004906500000 0.001256300000 0.000000000000 0.000000000000
|
|
0.060807700000 -0.025251400000 0.006622400000 0.000000000000 0.000000000000
|
|
0.200935800000 -0.086944500000 0.022381600000 0.000000000000 0.000000000000
|
|
0.404741900000 -0.189342200000 0.050971700000 0.000000000000 0.000000000000
|
|
0.395715100000 -0.171088200000 0.041400900000 0.000000000000 0.000000000000
|
|
0.110221300000 0.236875500000 -0.070397000000 0.000000000000 0.000000000000
|
|
-0.000909000000 0.589840000000 -0.223254000000 0.000000000000 0.000000000000
|
|
0.002483200000 0.317194400000 -0.056417900000 0.000000000000 0.000000000000
|
|
-0.000574400000 0.017983300000 0.580807900000 0.000000000000 0.000000000000
|
|
0.000169100000 -0.001468300000 0.550813200000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.830000000000 30.272000000000 10.649000000000 3.869600000000 1.323900000000 0.409800000000 0.171900000000
|
|
|
|
0.022658300000 0.000000000000 0.000000000000
|
|
0.134589500000 0.000000000000 0.000000000000
|
|
0.364718100000 0.000000000000 0.000000000000
|
|
0.490419600000 0.000000000000 0.000000000000
|
|
0.271388500000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
21 14 10 2
|
|
|
|
10639000.000000000000 1593400.000000000000 362610.000000000000 102700.000000000000 33501.000000000000 12093.000000000000 4715.900000000000 1955.600000000000 852.610000000000 387.670000000000 182.680000000000 88.245000000000 39.263000000000 19.234000000000 9.405700000000 4.160100000000 1.899500000000 0.604720000000 0.301140000000 0.125150000000 0.045593000000
|
|
|
|
0.000005900000 -0.000001900000 0.000000700000 -0.000000200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046100000 -0.000014500000 0.000005700000 -0.000001800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242200000 -0.000076100000 0.000030300000 -0.000009300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001022600000 -0.000321000000 0.000127500000 -0.000039100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003711300000 -0.001170900000 0.000465900000 -0.000142800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978500000 -0.003796800000 0.001509600000 -0.000462800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034692700000 -0.011230700000 0.004485200000 -0.001375000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089123900000 -0.029927700000 0.011983500000 -0.003678400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193455700000 -0.071270600000 0.028957100000 -0.008898100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320901900000 -0.140313600000 0.058156600000 -0.017952900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329923300000 -0.203076300000 0.088813300000 -0.027573200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.149412100000 -0.096098500000 0.044524400000 -0.014095300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014993800000 0.355808600000 -0.206038700000 0.067256100000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000916500000 0.592179200000 -0.512701700000 0.176692800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000438000000 0.221597700000 -0.150934900000 0.052886100000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000239800000 0.013764800000 0.678920300000 -0.307595500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000073600000 0.000839500000 0.581769700000 -0.470065800000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000036700000 -0.000045100000 0.046755500000 0.255876100000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000023900000 -0.000008500000 -0.011182500000 0.698034100000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000005600000 -0.000012400000 0.002440200000 0.296725600000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8676.500000000000 2055.900000000000 666.230000000000 253.100000000000 106.120000000000 47.242000000000 21.825000000000 9.968400000000 4.517100000000 1.998200000000 0.709880000000 0.281450000000 0.102040000000 0.035142000000
|
|
|
|
0.000435700000 -0.000174800000 0.000045100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003781500000 -0.001526300000 0.000396400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020478200000 -0.008339900000 0.002155500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079283400000 -0.033220300000 0.008672000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217847300000 -0.095418000000 0.024868000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.387858500000 -0.182402600000 0.048547200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.359435000000 -0.155830800000 0.039615600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112199500000 0.186789900000 -0.060574900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004387400000 0.542773300000 -0.187169900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001780900000 0.387330900000 -0.137775700000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000457600000 0.045306900000 0.292802100000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000212200000 -0.004378400000 0.576089600000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000073400000 0.001811100000 0.307861700000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
403.830000000000 121.170000000000 46.345000000000 19.721000000000 8.862400000000 3.996200000000 1.763600000000 0.706190000000 0.263900000000 0.104700000000
|
|
|
|
0.001473200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012672500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058045100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170510300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318595800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384502300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.273773700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074396700000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.551500000000 0.258000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 5 3 2
|
|
22 17 13 3 2
|
|
|
|
16475000.000000000000 2466600.000000000000 561310.000000000000 158990.000000000000 51869.000000000000 18726.000000000000 7303.600000000000 3029.100000000000 1320.800000000000 600.030000000000 281.900000000000 135.540000000000 64.870000000000 32.129000000000 16.037000000000 7.784900000000 3.724700000000 1.758300000000 0.583310000000 0.278560000000 0.118290000000 0.044270000000
|
|
|
|
0.000003400000 -0.000001100000 0.000000400000 -0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000026700000 -0.000008400000 0.000003300000 -0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000140400000 -0.000044100000 0.000017500000 -0.000005400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000592700000 -0.000186200000 0.000074000000 -0.000022700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002156100000 -0.000678300000 0.000269700000 -0.000082700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006995900000 -0.002212200000 0.000879900000 -0.000269400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020564500000 -0.006575200000 0.002619800000 -0.000804200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054589300000 -0.017932800000 0.007167100000 -0.002194900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127522600000 -0.044332100000 0.017856100000 -0.005493900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245978000000 -0.096347800000 0.039396000000 -0.012096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343650800000 -0.169681400000 0.071710200000 -0.022262300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270253000000 -0.192076900000 0.085887700000 -0.026606300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074479500000 0.020873100000 -0.010386100000 0.002758000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000878700000 0.474499600000 -0.304013500000 0.101680300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001575500000 0.521490700000 -0.493317800000 0.170413200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000760200000 0.134800100000 0.016089000000 -0.006222000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000321100000 0.003661400000 0.714668600000 -0.345257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000158600000 0.001884000000 0.490479500000 -0.423484000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000065900000 -0.000458200000 0.033757300000 0.335472000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000037400000 0.000216500000 -0.006792500000 0.677972400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000010000000 -0.000067800000 0.001691600000 0.252308000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26607.000000000000 6298.200000000000 2045.200000000000 782.160000000000 331.630000000000 151.110000000000 72.392000000000 35.862000000000 18.134000000000 9.043000000000 4.450000000000 2.166100000000 0.996280000000 0.454430000000 0.194040000000 0.078997000000 0.030513000000
|
|
|
|
0.000061900000 -0.000024800000 0.000006400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000549900000 -0.000221200000 0.000057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003162000000 -0.001273600000 0.000329700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013797900000 -0.005617900000 0.001456200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047981200000 -0.019860000000 0.005159100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131571000000 -0.056553100000 0.014761700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268586100000 -0.120947900000 0.031769400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368347300000 -0.177309800000 0.047068000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271136300000 -0.092147200000 0.022387100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076222200000 0.218768300000 -0.072025400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004674900000 0.485467000000 -0.162642900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001256500000 0.372197000000 -0.149650300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000235700000 0.077690700000 0.106451700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000133200000 0.000654100000 0.436026600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000068900000 0.001799800000 0.468052300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000013800000 -0.000065500000 0.169151300000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1289.600000000000 389.750000000000 151.760000000000 67.223000000000 31.913000000000 15.857000000000 8.054500000000 4.088700000000 2.055600000000 0.995090000000 0.423130000000 0.177900000000 0.082900000000
|
|
|
|
0.000119000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001155100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006764800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.080929800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179401100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284008600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326679700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.258490000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112894600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017260500000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.340700000000 0.825700000000 0.174800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.649100000000 0.311000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 6 4 3 2
|
|
27 18 14 4 3 2
|
|
|
|
165735150.000000000000 24774379.000000000000 5628202.000000000000 1591899.699999999953 518263.799999999988 186490.920000000013 72332.493000000002 29761.134999999998 12851.712000000000 5780.943000000000 2695.009800000000 1297.660400000000 643.634930000000 327.951940000000 170.922620000000 90.250141000000 46.292467000000 24.848661000000 13.347137000000 6.948258000000 3.625075000000 1.882153000000 0.910822000000 0.463957000000 0.216933000000 0.098406000000 0.039106000000
|
|
|
|
0.000000190000 -0.000000060000 0.000000020000 0.000000007000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000001490000 -0.000000470000 0.000000190000 -0.000000057000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000007880000 -0.000002470000 0.000000980000 -0.000000301000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000033390000 -0.000010480000 0.000004160000 -0.000001276000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000122310000 -0.000038400000 0.000015260000 -0.000004678000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000403210000 -0.000126600000 0.000050310000 -0.000015416000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001225640000 -0.000385450000 0.000153250000 -0.000046975000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003482350000 -0.001097610000 0.000436370000 -0.000133721000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009308560000 -0.002953790000 0.001175800000 -0.000360485000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023388300000 -0.007514600000 0.002994600000 -0.000917976000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054553000000 -0.018023000000 0.007211900000 -0.002212900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114947900000 -0.040025500000 0.016115100000 -0.004947300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.207922500000 -0.080291900000 0.032794300000 -0.010095100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295159600000 -0.137216600000 0.057430900000 -0.017732400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279876600000 -0.176943900000 0.077618700000 -0.024165300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.136975200000 -0.097703300000 0.045646400000 -0.014318000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021215400000 0.206763300000 -0.113117100000 0.036281200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000025400000 0.514841900000 -0.379559600000 0.128655200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000457000000 0.379920600000 -0.385149400000 0.135688800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000234800000 0.083012800000 0.123685100000 -0.051676400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000068580000 0.003215700000 0.640613800000 -0.303072400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000061160000 0.001712900000 0.470743600000 -0.407383800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
39391.529999999999 9325.222500000000 3028.994300000000 1159.514500000000 492.681310000000 225.174510000000 108.593260000000 54.336079000000 27.936650000000 14.539626000000 7.421307000000 3.730389000000 1.854127000000 0.845337000000 0.392152000000 0.172767000000 0.072908000000 0.029052000000
|
|
|
|
0.000031200000 -0.000012500000 0.000003200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000278000000 -0.000111600000 0.000028800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001613800000 -0.000649900000 0.000168400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007204900000 -0.002915900000 0.000754300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026087300000 -0.010700900000 0.002780100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077297100000 -0.032495100000 0.008446200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180477500000 -0.079112300000 0.020737600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310612600000 -0.143525200000 0.037754200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345429700000 -0.165824800000 0.044206200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194851500000 -0.010659100000 -0.002177500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.040386000000 0.305066200000 -0.097953000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002309100000 0.481356300000 -0.169265600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000671500000 0.294276900000 -0.111749000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1850.635400000000 557.071250000000 216.486870000000 96.138850000000 46.126380000000 23.201164000000 12.055926000000 6.325545000000 3.304922000000 1.704253000000 0.839940000000 0.356953000000 0.152000000000 0.078100000000
|
|
|
|
0.000053800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000540200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003301200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014355100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046116800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114787300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.214536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295313100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304093800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.255000000000 0.495500000000 0.962700000000 0.138800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.439000000000 0.976800000000 0.219000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.819300000000 0.491000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 1
|
|
16 13 8 1
|
|
|
|
640100.000000000000 95938.000000000000 21833.000000000000 6181.900000000000 2015.700000000000 727.100000000000 283.280000000000 115.910000000000 36.124000000000 15.532000000000 4.785700000000 2.081700000000 0.420280000000 0.160690000000 1.989300000000 0.056946000000
|
|
|
|
0.000198400000 -0.000062500000 0.000024800000 -0.000007600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001540000000 -0.000481600000 0.000191900000 -0.000058800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008009600000 -0.002546600000 0.001010000000 -0.000309200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.032734100000 -0.010411200000 0.004165900000 -0.001276600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.107448000000 -0.036517900000 0.014568300000 -0.004463400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268894600000 -0.099629500000 0.040834500000 -0.012557500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.420441100000 -0.214131000000 0.089485900000 -0.027614500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283804100000 -0.186091100000 0.087278600000 -0.027394500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031545500000 0.462826100000 -0.293364400000 0.096409400000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.007426800000 0.644114100000 -0.566710900000 0.197687100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002772800000 0.082550200000 0.510565800000 -0.226669300000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001363500000 -0.014969400000 0.747721400000 -0.524116500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000381200000 0.003528800000 0.042151200000 0.688986500000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000161500000 -0.001490900000 -0.010661200000 0.534433100000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4340.800000000000 1028.900000000000 332.020000000000 125.160000000000 51.511000000000 22.281000000000 9.341700000000 4.013200000000 1.700200000000 0.471940000000 0.144210000000 2.357500000000 0.041049000000
|
|
|
|
0.001444800000 -0.000581900000 0.000151800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012128800000 -0.004906500000 0.001256300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.060807700000 -0.025251400000 0.006622400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.200935800000 -0.086944500000 0.022381600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.404741900000 -0.189342200000 0.050971700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.395715100000 -0.171088200000 0.041400900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110221300000 0.236875500000 -0.070397000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000909000000 0.589840000000 -0.223254000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002483200000 0.317194400000 -0.056417900000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000574400000 0.017983300000 0.580807900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000169100000 -0.001468300000 0.550813200000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.830000000000 30.272000000000 10.649000000000 3.869600000000 1.323900000000 0.409800000000 2.231100000000 0.171900000000
|
|
|
|
0.022658300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.134589500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.364718100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.490419600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271388500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.971400000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 1
|
|
23 16 12 4 1
|
|
|
|
10639000.000000000000 1593400.000000000000 362610.000000000000 102700.000000000000 33501.000000000000 12093.000000000000 4715.900000000000 1955.600000000000 852.610000000000 387.670000000000 182.680000000000 88.245000000000 39.263000000000 19.234000000000 9.405700000000 4.160100000000 1.899500000000 0.604720000000 0.301140000000 0.125150000000 9.608900000000 1.993700000000 0.045593000000
|
|
|
|
0.000005900000 -0.000001900000 0.000000700000 -0.000000200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046100000 -0.000014500000 0.000005700000 -0.000001800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242200000 -0.000076100000 0.000030300000 -0.000009300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001022600000 -0.000321000000 0.000127500000 -0.000039100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003711300000 -0.001170900000 0.000465900000 -0.000142800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978500000 -0.003796800000 0.001509600000 -0.000462800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034692700000 -0.011230700000 0.004485200000 -0.001375000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089123900000 -0.029927700000 0.011983500000 -0.003678400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193455700000 -0.071270600000 0.028957100000 -0.008898100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320901900000 -0.140313600000 0.058156600000 -0.017952900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329923300000 -0.203076300000 0.088813300000 -0.027573200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.149412100000 -0.096098500000 0.044524400000 -0.014095300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014993800000 0.355808600000 -0.206038700000 0.067256100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000916500000 0.592179200000 -0.512701700000 0.176692800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000438000000 0.221597700000 -0.150934900000 0.052886100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000239800000 0.013764800000 0.678920300000 -0.307595500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000073600000 0.000839500000 0.581769700000 -0.470065800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000036700000 -0.000045100000 0.046755500000 0.255876100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000023900000 -0.000008500000 -0.011182500000 0.698034100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000005600000 -0.000012400000 0.002440200000 0.296725600000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 1.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8676.500000000000 2055.900000000000 666.230000000000 253.100000000000 106.120000000000 47.242000000000 21.825000000000 9.968400000000 4.517100000000 1.998200000000 0.709880000000 0.281450000000 0.102040000000 12.677100000000 2.417600000000 0.035142000000
|
|
|
|
0.000435700000 -0.000174800000 0.000045100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003781500000 -0.001526300000 0.000396400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020478200000 -0.008339900000 0.002155500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079283400000 -0.033220300000 0.008672000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217847300000 -0.095418000000 0.024868000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.387858500000 -0.182402600000 0.048547200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.359435000000 -0.155830800000 0.039615600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112199500000 0.186789900000 -0.060574900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004387400000 0.542773300000 -0.187169900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001780900000 0.387330900000 -0.137775700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000457600000 0.045306900000 0.292802100000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000212200000 -0.004378400000 0.576089600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000073400000 0.001811100000 0.307861700000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
403.830000000000 121.170000000000 46.345000000000 19.721000000000 8.862400000000 3.996200000000 1.763600000000 0.706190000000 0.263900000000 6.742000000000 2.477100000000 0.104700000000
|
|
|
|
0.001473200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012672500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058045100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170510300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318595800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384502300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.273773700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074396700000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.551500000000 10.729800000000 3.526900000000 0.258000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.134000000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 1
|
|
25 20 16 6 4 1
|
|
|
|
16475000.000000000000 2466600.000000000000 561310.000000000000 158990.000000000000 51869.000000000000 18726.000000000000 7303.600000000000 3029.100000000000 1320.800000000000 600.030000000000 281.900000000000 135.540000000000 64.870000000000 32.129000000000 16.037000000000 7.784900000000 3.724700000000 1.758300000000 0.583310000000 0.278560000000 0.118290000000 36.994000000000 8.690000000000 2.041400000000 0.044270000000
|
|
|
|
0.000003400000 -0.000001100000 0.000000400000 -0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000026700000 -0.000008400000 0.000003300000 -0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000140400000 -0.000044100000 0.000017500000 -0.000005400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000592700000 -0.000186200000 0.000074000000 -0.000022700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002156100000 -0.000678300000 0.000269700000 -0.000082700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006995900000 -0.002212200000 0.000879900000 -0.000269400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020564500000 -0.006575200000 0.002619800000 -0.000804200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054589300000 -0.017932800000 0.007167100000 -0.002194900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127522600000 -0.044332100000 0.017856100000 -0.005493900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245978000000 -0.096347800000 0.039396000000 -0.012096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343650800000 -0.169681400000 0.071710200000 -0.022262300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270253000000 -0.192076900000 0.085887700000 -0.026606300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074479500000 0.020873100000 -0.010386100000 0.002758000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000878700000 0.474499600000 -0.304013500000 0.101680300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001575500000 0.521490700000 -0.493317800000 0.170413200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000760200000 0.134800100000 0.016089000000 -0.006222000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000321100000 0.003661400000 0.714668600000 -0.345257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000158600000 0.001884000000 0.490479500000 -0.423484000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000065900000 -0.000458200000 0.033757300000 0.335472000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000037400000 0.000216500000 -0.006792500000 0.677972400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000010000000 -0.000067800000 0.001691600000 0.252308000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26607.000000000000 6298.200000000000 2045.200000000000 782.160000000000 331.630000000000 151.110000000000 72.392000000000 35.862000000000 18.134000000000 9.043000000000 4.450000000000 2.166100000000 0.996280000000 0.454430000000 0.194040000000 0.078997000000 9.994000000000 4.655300000000 2.168400000000 0.030513000000
|
|
|
|
0.000061900000 -0.000024800000 0.000006400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000549900000 -0.000221200000 0.000057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003162000000 -0.001273600000 0.000329700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013797900000 -0.005617900000 0.001456200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047981200000 -0.019860000000 0.005159100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131571000000 -0.056553100000 0.014761700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268586100000 -0.120947900000 0.031769400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368347300000 -0.177309800000 0.047068000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271136300000 -0.092147200000 0.022387100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076222200000 0.218768300000 -0.072025400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004674900000 0.485467000000 -0.162642900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001256500000 0.372197000000 -0.149650300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000235700000 0.077690700000 0.106451700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000133200000 0.000654100000 0.436026600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000068900000 0.001799800000 0.468052300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000013800000 -0.000065500000 0.169151300000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1289.600000000000 389.750000000000 151.760000000000 67.223000000000 31.913000000000 15.857000000000 8.054500000000 4.088700000000 2.055600000000 0.995090000000 0.423130000000 0.177900000000 8.925500000000 4.449300000000 2.217900000000 0.082900000000
|
|
|
|
0.000119000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001155100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006764800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.080929800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179401100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284008600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326679700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.258490000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112894600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017260500000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.340700000000 0.825700000000 0.174800000000 14.738000000000 5.635100000000 2.154500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.649100000000 0.311000000000 9.964800000000 2.394700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.598300000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
15 12 7
|
|
|
|
640100.000000000000 95938.000000000000 21833.000000000000 6181.900000000000 2015.700000000000 727.100000000000 283.280000000000 115.910000000000 36.124000000000 15.532000000000 4.785700000000 2.081700000000 0.420280000000 0.160690000000 0.056946000000
|
|
|
|
0.000198400000 -0.000062500000 0.000024800000 -0.000007600000 0.000000000000 0.000000000000
|
|
0.001540000000 -0.000481600000 0.000191900000 -0.000058800000 0.000000000000 0.000000000000
|
|
0.008009600000 -0.002546600000 0.001010000000 -0.000309200000 0.000000000000 0.000000000000
|
|
0.032734100000 -0.010411200000 0.004165900000 -0.001276600000 0.000000000000 0.000000000000
|
|
0.107448000000 -0.036517900000 0.014568300000 -0.004463400000 0.000000000000 0.000000000000
|
|
0.268894600000 -0.099629500000 0.040834500000 -0.012557500000 0.000000000000 0.000000000000
|
|
0.420441100000 -0.214131000000 0.089485900000 -0.027614500000 0.000000000000 0.000000000000
|
|
0.283804100000 -0.186091100000 0.087278600000 -0.027394500000 0.000000000000 0.000000000000
|
|
0.031545500000 0.462826100000 -0.293364400000 0.096409400000 0.000000000000 0.000000000000
|
|
-0.007426800000 0.644114100000 -0.566710900000 0.197687100000 0.000000000000 0.000000000000
|
|
0.002772800000 0.082550200000 0.510565800000 -0.226669300000 0.000000000000 0.000000000000
|
|
-0.001363500000 -0.014969400000 0.747721400000 -0.524116500000 0.000000000000 0.000000000000
|
|
0.000381200000 0.003528800000 0.042151200000 0.688986500000 0.000000000000 0.000000000000
|
|
-0.000161500000 -0.001490900000 -0.010661200000 0.534433100000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4340.800000000000 1028.900000000000 332.020000000000 125.160000000000 51.511000000000 22.281000000000 9.341700000000 4.013200000000 1.700200000000 0.471940000000 0.144210000000 0.041049000000
|
|
|
|
0.001444800000 -0.000581900000 0.000151800000 0.000000000000 0.000000000000
|
|
0.012128800000 -0.004906500000 0.001256300000 0.000000000000 0.000000000000
|
|
0.060807700000 -0.025251400000 0.006622400000 0.000000000000 0.000000000000
|
|
0.200935800000 -0.086944500000 0.022381600000 0.000000000000 0.000000000000
|
|
0.404741900000 -0.189342200000 0.050971700000 0.000000000000 0.000000000000
|
|
0.395715100000 -0.171088200000 0.041400900000 0.000000000000 0.000000000000
|
|
0.110221300000 0.236875500000 -0.070397000000 0.000000000000 0.000000000000
|
|
-0.000909000000 0.589840000000 -0.223254000000 0.000000000000 0.000000000000
|
|
0.002483200000 0.317194400000 -0.056417900000 0.000000000000 0.000000000000
|
|
-0.000574400000 0.017983300000 0.580807900000 0.000000000000 0.000000000000
|
|
0.000169100000 -0.001468300000 0.550813200000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.830000000000 30.272000000000 10.649000000000 3.869600000000 1.323900000000 0.409800000000 0.171900000000
|
|
|
|
0.022658300000 0.000000000000 0.000000000000
|
|
0.134589500000 0.000000000000 0.000000000000
|
|
0.364718100000 0.000000000000 0.000000000000
|
|
0.490419600000 0.000000000000 0.000000000000
|
|
0.271388500000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
21 14 10 2
|
|
|
|
10639000.000000000000 1593400.000000000000 362610.000000000000 102700.000000000000 33501.000000000000 12093.000000000000 4715.900000000000 1955.600000000000 852.610000000000 387.670000000000 182.680000000000 88.245000000000 39.263000000000 19.234000000000 9.405700000000 4.160100000000 1.899500000000 0.604720000000 0.301140000000 0.125150000000 0.045593000000
|
|
|
|
0.000005900000 -0.000001900000 0.000000700000 -0.000000200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046100000 -0.000014500000 0.000005700000 -0.000001800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242200000 -0.000076100000 0.000030300000 -0.000009300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001022600000 -0.000321000000 0.000127500000 -0.000039100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003711300000 -0.001170900000 0.000465900000 -0.000142800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978500000 -0.003796800000 0.001509600000 -0.000462800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034692700000 -0.011230700000 0.004485200000 -0.001375000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089123900000 -0.029927700000 0.011983500000 -0.003678400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193455700000 -0.071270600000 0.028957100000 -0.008898100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320901900000 -0.140313600000 0.058156600000 -0.017952900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329923300000 -0.203076300000 0.088813300000 -0.027573200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.149412100000 -0.096098500000 0.044524400000 -0.014095300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014993800000 0.355808600000 -0.206038700000 0.067256100000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000916500000 0.592179200000 -0.512701700000 0.176692800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000438000000 0.221597700000 -0.150934900000 0.052886100000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000239800000 0.013764800000 0.678920300000 -0.307595500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000073600000 0.000839500000 0.581769700000 -0.470065800000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000036700000 -0.000045100000 0.046755500000 0.255876100000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000023900000 -0.000008500000 -0.011182500000 0.698034100000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000005600000 -0.000012400000 0.002440200000 0.296725600000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8676.500000000000 2055.900000000000 666.230000000000 253.100000000000 106.120000000000 47.242000000000 21.825000000000 9.968400000000 4.517100000000 1.998200000000 0.709880000000 0.281450000000 0.102040000000 0.035142000000
|
|
|
|
0.000435700000 -0.000174800000 0.000045100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003781500000 -0.001526300000 0.000396400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020478200000 -0.008339900000 0.002155500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079283400000 -0.033220300000 0.008672000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217847300000 -0.095418000000 0.024868000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.387858500000 -0.182402600000 0.048547200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.359435000000 -0.155830800000 0.039615600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112199500000 0.186789900000 -0.060574900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004387400000 0.542773300000 -0.187169900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001780900000 0.387330900000 -0.137775700000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000457600000 0.045306900000 0.292802100000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000212200000 -0.004378400000 0.576089600000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000073400000 0.001811100000 0.307861700000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
403.830000000000 121.170000000000 46.345000000000 19.721000000000 8.862400000000 3.996200000000 1.763600000000 0.706190000000 0.263900000000 0.104700000000
|
|
|
|
0.001473200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012672500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.058045100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170510300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.318595800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384502300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.273773700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074396700000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.551500000000 0.258000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 5 3 2
|
|
22 17 13 3 2
|
|
|
|
16475000.000000000000 2466600.000000000000 561310.000000000000 158990.000000000000 51869.000000000000 18726.000000000000 7303.600000000000 3029.100000000000 1320.800000000000 600.030000000000 281.900000000000 135.540000000000 64.870000000000 32.129000000000 16.037000000000 7.784900000000 3.724700000000 1.758300000000 0.583310000000 0.278560000000 0.118290000000 0.044270000000
|
|
|
|
0.000003400000 -0.000001100000 0.000000400000 -0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000026700000 -0.000008400000 0.000003300000 -0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000140400000 -0.000044100000 0.000017500000 -0.000005400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000592700000 -0.000186200000 0.000074000000 -0.000022700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002156100000 -0.000678300000 0.000269700000 -0.000082700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006995900000 -0.002212200000 0.000879900000 -0.000269400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020564500000 -0.006575200000 0.002619800000 -0.000804200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054589300000 -0.017932800000 0.007167100000 -0.002194900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127522600000 -0.044332100000 0.017856100000 -0.005493900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245978000000 -0.096347800000 0.039396000000 -0.012096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343650800000 -0.169681400000 0.071710200000 -0.022262300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.270253000000 -0.192076900000 0.085887700000 -0.026606300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.074479500000 0.020873100000 -0.010386100000 0.002758000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000878700000 0.474499600000 -0.304013500000 0.101680300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001575500000 0.521490700000 -0.493317800000 0.170413200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000760200000 0.134800100000 0.016089000000 -0.006222000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000321100000 0.003661400000 0.714668600000 -0.345257000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000158600000 0.001884000000 0.490479500000 -0.423484000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000065900000 -0.000458200000 0.033757300000 0.335472000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000037400000 0.000216500000 -0.006792500000 0.677972400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000010000000 -0.000067800000 0.001691600000 0.252308000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26607.000000000000 6298.200000000000 2045.200000000000 782.160000000000 331.630000000000 151.110000000000 72.392000000000 35.862000000000 18.134000000000 9.043000000000 4.450000000000 2.166100000000 0.996280000000 0.454430000000 0.194040000000 0.078997000000 0.030513000000
|
|
|
|
0.000061900000 -0.000024800000 0.000006400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000549900000 -0.000221200000 0.000057200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003162000000 -0.001273600000 0.000329700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013797900000 -0.005617900000 0.001456200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047981200000 -0.019860000000 0.005159100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131571000000 -0.056553100000 0.014761700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268586100000 -0.120947900000 0.031769400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368347300000 -0.177309800000 0.047068000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271136300000 -0.092147200000 0.022387100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076222200000 0.218768300000 -0.072025400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004674900000 0.485467000000 -0.162642900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001256500000 0.372197000000 -0.149650300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000235700000 0.077690700000 0.106451700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000133200000 0.000654100000 0.436026600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000068900000 0.001799800000 0.468052300000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000013800000 -0.000065500000 0.169151300000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1289.600000000000 389.750000000000 151.760000000000 67.223000000000 31.913000000000 15.857000000000 8.054500000000 4.088700000000 2.055600000000 0.995090000000 0.423130000000 0.177900000000 0.082900000000
|
|
|
|
0.000119000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001155100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006764800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.027301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.080929800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179401100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284008600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326679700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.258490000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.112894600000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017260500000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.340700000000 0.825700000000 0.174800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.649100000000 0.311000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 6 4 3 2
|
|
27 18 14 4 3 2
|
|
|
|
165735200.000000000000 24774380.000000000000 5628202.000000000000 1591900.000000000000 518263.799999999988 186490.899999999994 72332.490000000005 29761.130000000001 12851.709999999999 5780.943000000000 2695.010000000000 1297.660000000000 643.634900000000 327.951900000000 170.922600000000 90.250140000000 46.292470000000 24.848660000000 13.347140000000 6.948258000000 3.625075000000 1.882153000000 0.910822000000 0.463957000000 0.216933000000 0.098406000000 0.039106000000
|
|
|
|
0.000000190000 -0.000000060000 0.000000020000 -0.000000007000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000001490000 -0.000000470000 0.000000190000 -0.000000057000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000007880000 -0.000002470000 0.000000980000 -0.000000301000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000033390000 -0.000010480000 0.000004160000 -0.000001276000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000122310000 -0.000038400000 0.000015260000 -0.000004678000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000403210000 -0.000126600000 0.000050310000 -0.000015416000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001225640000 -0.000385450000 0.000153250000 -0.000046975000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003482350000 -0.001097610000 0.000436370000 -0.000133721000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009308560000 -0.002953790000 0.001175800000 -0.000360485000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023388300000 -0.007514600000 0.002994600000 -0.000917976000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054553000000 -0.018023000000 0.007211900000 -0.002212900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114947900000 -0.040025500000 0.016115100000 -0.004947300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.207922500000 -0.080291900000 0.032794300000 -0.010095100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295159600000 -0.137216600000 0.057430900000 -0.017732400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.279876600000 -0.176943900000 0.077618700000 -0.024165300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.136975200000 -0.097703300000 0.045646400000 -0.014318000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021215400000 0.206763300000 -0.113117100000 0.036281200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000025400000 0.514841900000 -0.379559600000 0.128655200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000457000000 0.379920600000 -0.385149400000 0.135688800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000234800000 0.083012800000 0.123685100000 -0.051676400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000068580000 0.003215700000 0.640613800000 -0.303072400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000061160000 0.001712900000 0.470743600000 -0.407383800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000029050000 -0.000389700000 0.069073200000 -0.009039300000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000013660000 0.000155300000 -0.001306000000 0.545524900000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000005730000 -0.000085750000 0.001414800000 0.558265000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000001200000 0.000013120000 -0.000052450000 0.137890100000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
39391.529999999999 9325.222000000000 3028.994000000000 1159.514000000000 492.681300000000 225.174500000000 108.593300000000 54.336080000000 27.936650000000 14.539630000000 7.421307000000 3.730389000000 1.854127000000 0.845337000000 0.392152000000 0.172767000000 0.072908000000 0.029052000000
|
|
|
|
0.000031200000 -0.000012500000 0.000003200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000278000000 -0.000111600000 0.000028800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001613800000 -0.000649900000 0.000168400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007204900000 -0.002915900000 0.000754300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026087300000 -0.010700900000 0.002780100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077297100000 -0.032495100000 0.008446200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180477500000 -0.079112300000 0.020737600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310612600000 -0.143525200000 0.037754200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345429700000 -0.165824800000 0.044206200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194851500000 -0.010659100000 -0.002177500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.040386000000 0.305066200000 -0.097953000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002309100000 0.481356300000 -0.169265600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000671500000 0.294276900000 -0.111749000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000071700000 0.046701900000 0.178442200000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000035900000 -0.000258500000 0.449965800000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000027900000 0.001477900000 0.421559700000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000003100000 -0.000051300000 0.135038000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1850.635000000000 557.071200000000 216.486900000000 96.138850000000 46.126380000000 23.201160000000 12.055930000000 6.325545000000 3.304922000000 1.704253000000 0.839940000000 0.356953000000 0.152000000000 0.078100000000
|
|
|
|
0.000053800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000540200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003301200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014355100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046116800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114787300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.214536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295313100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304093800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.212131500000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079780400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010073600000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.255000000000 0.495500000000 0.962700000000 0.138800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.439000000000 0.976800000000 0.219000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.819300000000 0.491000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 1
|
|
25 20 16 6 4 1
|
|
|
|
16475000.000000000000 2466600.000000000000 561310.000000000000 158990.000000000000 51869.000000000000 18726.000000000000 7303.600000000000 3029.100000000000 1320.800000000000 600.030000000000 281.900000000000 135.540000000000 64.870000000000 32.129000000000 27.605000000000 16.037000000000 13.563000000000 7.784900000000 6.664000000000 3.724700000000 1.758300000000 0.583310000000 0.278560000000 0.118290000000 0.044270000000
|
|
|
|
0.000003400000 0.000000000000 -0.000001100000 0.000000000000 0.000000000000 0.000000400000 0.000000000000 0.000000000000 -0.000000100000 0.000000000000 0.000000000000
|
|
0.000026700000 0.000000000000 -0.000008400000 0.000000000000 0.000000000000 0.000003300000 0.000000000000 0.000000000000 -0.000001000000 0.000000000000 0.000000000000
|
|
0.000140400000 0.000000000000 -0.000044100000 0.000000000000 0.000000000000 0.000017500000 0.000000000000 0.000000000000 -0.000005400000 0.000000000000 0.000000000000
|
|
0.000592700000 0.000000000000 -0.000186200000 0.000000000000 0.000000000000 0.000074000000 0.000000000000 0.000000000000 -0.000022700000 0.000000000000 0.000000000000
|
|
0.002156100000 0.000000000000 -0.000678300000 0.000000000000 0.000000000000 0.000269700000 0.000000000000 0.000000000000 -0.000082700000 0.000000000000 0.000000000000
|
|
0.006995900000 0.000000000000 -0.002212200000 0.000000000000 0.000000000000 0.000879900000 0.000000000000 0.000000000000 -0.000269400000 0.000000000000 0.000000000000
|
|
0.020564500000 0.000000000000 -0.006575200000 0.000000000000 0.000000000000 0.002619800000 0.000000000000 0.000000000000 -0.000804200000 0.000000000000 0.000000000000
|
|
0.054589300000 0.000000000000 -0.017932800000 0.000000000000 0.000000000000 0.007167100000 0.000000000000 0.000000000000 -0.002194900000 0.000000000000 0.000000000000
|
|
0.127522600000 0.000000000000 -0.044332100000 0.000000000000 0.000000000000 0.017856100000 0.000000000000 0.000000000000 -0.005493900000 0.000000000000 0.000000000000
|
|
0.245978000000 0.000000000000 -0.096347800000 0.000000000000 0.000000000000 0.039396000000 0.000000000000 0.000000000000 -0.012096000000 0.000000000000 0.000000000000
|
|
0.343650800000 0.000000000000 -0.169681400000 0.000000000000 0.000000000000 0.071710200000 0.000000000000 0.000000000000 -0.022262300000 0.000000000000 0.000000000000
|
|
0.270253000000 0.000000000000 -0.192076900000 0.000000000000 0.000000000000 0.085887700000 0.000000000000 0.000000000000 -0.026606300000 0.000000000000 0.000000000000
|
|
0.074479500000 0.000000000000 0.020873100000 0.000000000000 0.000000000000 -0.010386100000 0.000000000000 0.000000000000 0.002758000000 0.000000000000 0.000000000000
|
|
0.000878700000 0.000000000000 0.474499600000 0.000000000000 0.000000000000 -0.304013500000 0.000000000000 0.000000000000 0.101680300000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001575500000 0.000000000000 0.521490700000 0.000000000000 0.000000000000 -0.493317800000 0.000000000000 0.000000000000 0.170413200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000760200000 0.000000000000 0.134800100000 0.000000000000 0.000000000000 0.016089000000 0.000000000000 0.000000000000 -0.006222000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000321100000 0.000000000000 0.003661400000 0.000000000000 0.000000000000 0.714668600000 0.000000000000 0.000000000000 -0.345257000000 0.000000000000 0.000000000000
|
|
-0.000158600000 0.000000000000 0.001884000000 0.000000000000 0.000000000000 0.490479500000 0.000000000000 0.000000000000 -0.423484000000 0.000000000000 0.000000000000
|
|
0.000065900000 0.000000000000 -0.000458200000 0.000000000000 0.000000000000 0.033757300000 1.000000000000 0.000000000000 0.335472000000 0.000000000000 0.000000000000
|
|
-0.000037400000 0.000000000000 0.000216500000 0.000000000000 0.000000000000 -0.006792500000 0.000000000000 1.000000000000 0.677972400000 0.000000000000 0.000000000000
|
|
0.000010000000 0.000000000000 -0.000067800000 0.000000000000 0.000000000000 0.001691600000 0.000000000000 0.000000000000 0.252308000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26607.000000000000 6298.200000000000 2045.200000000000 782.160000000000 331.630000000000 151.110000000000 72.392000000000 35.862000000000 23.928000000000 18.134000000000 11.068000000000 9.043000000000 5.120000000000 4.450000000000 2.166100000000 0.996280000000 0.454430000000 0.194040000000 0.078997000000 0.030513000000
|
|
|
|
0.000061900000 0.000000000000 0.000000000000 0.000000000000 -0.000024800000 0.000000000000 0.000006400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000549900000 0.000000000000 0.000000000000 0.000000000000 -0.000221200000 0.000000000000 0.000057200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003162000000 0.000000000000 0.000000000000 0.000000000000 -0.001273600000 0.000000000000 0.000329700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013797900000 0.000000000000 0.000000000000 0.000000000000 -0.005617900000 0.000000000000 0.001456200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047981200000 0.000000000000 0.000000000000 0.000000000000 -0.019860000000 0.000000000000 0.005159100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131571000000 0.000000000000 0.000000000000 0.000000000000 -0.056553100000 0.000000000000 0.014761700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268586100000 0.000000000000 0.000000000000 0.000000000000 -0.120947900000 0.000000000000 0.031769400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368347300000 0.000000000000 0.000000000000 0.000000000000 -0.177309800000 0.000000000000 0.047068000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271136300000 0.000000000000 0.000000000000 0.000000000000 -0.092147200000 0.000000000000 0.022387100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076222200000 0.000000000000 0.000000000000 0.000000000000 0.218768300000 0.000000000000 -0.072025400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004674900000 0.000000000000 0.000000000000 0.000000000000 0.485467000000 0.000000000000 -0.162642900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001256500000 0.000000000000 0.000000000000 0.000000000000 0.372197000000 0.000000000000 -0.149650300000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000235700000 0.000000000000 0.000000000000 0.000000000000 0.077690700000 0.000000000000 0.106451700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000133200000 0.000000000000 0.000000000000 0.000000000000 0.000654100000 1.000000000000 0.436026600000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000068900000 0.000000000000 0.000000000000 0.000000000000 0.001799800000 0.000000000000 0.468052300000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000013800000 0.000000000000 0.000000000000 0.000000000000 -0.000065500000 0.000000000000 0.169151300000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1289.600000000000 389.750000000000 151.760000000000 67.223000000000 31.913000000000 15.857000000000 10.065000000000 8.054500000000 4.804000000000 4.088700000000 2.293000000000 2.055600000000 0.995090000000 0.423130000000 0.177900000000 0.082900000000
|
|
|
|
0.000000000000 0.000000000000 0.000119000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001155100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.006764800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.027301700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.080929800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.179401100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.284008600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.326679700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.258490000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.112894600000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.017260500000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.241000000000 5.289000000000 2.113000000000 0.825700000000 0.340700000000 0.174800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.241000000000 2.332000000000 0.649100000000 0.311000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.563000000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
8 7 7
|
|
|
|
2808.600000000000 421.180000000000 50.345700000000 17.913300000000 3.805310000000 1.749680000000 0.448555000000 0.164498000000
|
|
|
|
0.001606000000 -0.000635000000 0.000000000000 0.000000000000
|
|
0.008393000000 -0.003492000000 0.000000000000 0.000000000000
|
|
0.069578000000 -0.025195000000 0.000000000000 0.000000000000
|
|
-0.389908000000 0.150113000000 0.000000000000 0.000000000000
|
|
0.694497000000 -0.366226000000 0.000000000000 0.000000000000
|
|
0.491354000000 -0.383422000000 0.000000000000 0.000000000000
|
|
0.022637000000 0.714468000000 1.000000000000 0.000000000000
|
|
-0.003723000000 0.535253000000 0.000000000000 1.000000000000
|
|
|
|
105.752000000000 27.636800000000 6.596560000000 2.785220000000 1.078120000000 0.393537000000 0.127469000000
|
|
|
|
0.005341000000 -0.001308000000 0.000000000000
|
|
-0.083084000000 0.022921000000 0.000000000000
|
|
0.447766000000 -0.145029000000 0.000000000000
|
|
0.550617000000 -0.209037000000 0.000000000000
|
|
0.123500000000 0.093730000000 0.000000000000
|
|
-0.003771000000 0.605021000000 0.000000000000
|
|
0.002278000000 0.457123000000 1.000000000000
|
|
|
|
143.865000000000 46.116300000000 17.369400000000 6.951070000000 2.756070000000 1.011780000000 0.429100000000
|
|
|
|
0.010237000000 0.000000000000
|
|
0.076083000000 0.000000000000
|
|
0.229807000000 0.000000000000
|
|
0.403347000000 0.000000000000
|
|
0.409728000000 0.000000000000
|
|
0.162790000000 0.000000000000
|
|
0.006991000000 1.000000000000
|
|
|
|
Br:cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 1
|
|
10 11 9 1
|
|
|
|
9659.389999999999 1455.960000000000 325.914000000000 46.565700000000 18.246900000000 3.802010000000 1.786320000000 0.602714000000 0.284014000000 0.120271000000
|
|
|
|
0.000371000000 -0.000152000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002571000000 -0.001008000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008485000000 -0.003609000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078222000000 -0.027872000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.397149000000 0.151317000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.685864000000 -0.351497000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.486819000000 -0.410703000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034913000000 0.347316000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.006573000000 0.675491000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.001642000000 0.244008000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
492.187000000000 92.364200000000 27.071800000000 7.265390000000 3.484810000000 1.640480000000 0.648570000000 0.256407000000 0.095304000000 0.766600000000 0.118200000000
|
|
|
|
0.000472000000 -0.000158000000 0.000000000000 0.000000000000
|
|
0.005494000000 -0.001344000000 0.000000000000 0.000000000000
|
|
-0.088030000000 0.024616000000 0.000000000000 0.000000000000
|
|
0.343485000000 -0.112532000000 0.000000000000 0.000000000000
|
|
0.510208000000 -0.179775000000 0.000000000000 0.000000000000
|
|
0.248631000000 -0.073661000000 0.000000000000 0.000000000000
|
|
0.022201000000 0.348734000000 0.000000000000 0.000000000000
|
|
-0.000419000000 0.557948000000 0.000000000000 0.000000000000
|
|
0.000656000000 0.266456000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
338.996000000000 103.217000000000 42.363800000000 18.435600000000 8.372540000000 3.802220000000 1.686770000000 0.677520000000 0.255300000000
|
|
|
|
0.001524000000 0.000000000000 0.000000000000
|
|
0.015673000000 0.000000000000 0.000000000000
|
|
0.072400000000 0.000000000000 0.000000000000
|
|
0.186303000000 0.000000000000 0.000000000000
|
|
0.323881000000 0.000000000000 0.000000000000
|
|
0.374534000000 0.000000000000 0.000000000000
|
|
0.257418000000 0.000000000000 0.000000000000
|
|
0.068051000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.560600000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 2 1
|
|
14 11 12 2 1
|
|
|
|
78967.500000000000 11809.700000000001 2687.140000000000 760.036000000000 241.811000000000 38.491400000000 24.058600000000 14.358700000000 4.377370000000 2.351820000000 1.251050000000 0.529468000000 0.241896000000 0.106486000000
|
|
|
|
0.000028000000 -0.000011000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000214000000 -0.000086000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001056000000 -0.000435000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003688000000 -0.001457000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007934000000 -0.003381000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.152868000000 -0.057658000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.278602000000 0.112325000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.218850000000 0.075673000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.496005000000 -0.224920000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.552341000000 -0.406738000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170227000000 -0.144328000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008025000000 0.499984000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000015000000 0.608204000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000255000000 0.166259000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
503.632000000000 93.002300000000 42.510000000000 26.577800000000 7.580970000000 3.858870000000 1.943090000000 0.924209000000 0.417733000000 0.180853000000 0.075154000000
|
|
|
|
0.000464000000 -0.000129000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005456000000 -0.001747000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001307000000 0.001862000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.088724000000 0.023451000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300146000000 -0.098999000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.472200000000 -0.157799000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298291000000 -0.123260000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053777000000 0.153835000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001157000000 0.448984000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001164000000 0.438859000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000026000000 0.147148000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1097.720000000000 332.929000000000 130.800000000000 60.127100000000 29.743000000000 15.038100000000 7.731320000000 3.961930000000 2.004490000000 0.973276000000 0.414678000000 0.174700000000
|
|
|
|
0.000111000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001153000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007690000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035715000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.093032000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188566000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283543000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317911000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248149000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108184000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.016641000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.825500000000 0.340900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.658200000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 3 2 1
|
|
16 13 13 3 2 1
|
|
|
|
200938.000000000000 29988.799999999999 6825.560000000000 1940.520000000000 635.802000000000 224.404000000000 37.633300000000 23.521800000000 11.859500000000 7.406110000000 3.581420000000 1.833560000000 0.803016000000 0.462260000000 0.219612000000 0.099755000000
|
|
|
|
0.000009000000 -0.000003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067000000 -0.000028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000347000000 -0.000138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001338000000 -0.000556000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003912000000 -0.001532000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007526000000 -0.003243000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.164406000000 -0.061791000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.335515000000 0.133523000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.254766000000 0.083696000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175806000000 -0.057370000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.629417000000 -0.337801000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.450423000000 -0.378549000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.057087000000 0.037830000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006971000000 0.536477000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.002281000000 0.541365000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000202000000 0.131620000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1328.640000000000 312.536000000000 74.190000000000 37.605800000000 23.502600000000 8.469130000000 4.706870000000 2.556820000000 1.356470000000 0.646820000000 0.307888000000 0.142507000000 0.063702000000
|
|
|
|
0.000098000000 -0.000029000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000674000000 -0.000193000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008948000000 -0.002680000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.024985000000 0.008394000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.076388000000 0.020287000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.214113000000 -0.071679000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403353000000 -0.127933000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363140000000 -0.148178000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.138157000000 -0.001385000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014254000000 0.285446000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000657000000 0.444926000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000601000000 0.337632000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000055000000 0.088066000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1441.580000000000 437.691000000000 172.153000000000 78.212400000000 39.608200000000 20.344000000000 10.739200000000 5.707730000000 3.021940000000 1.576690000000 0.784411000000 0.335235000000 0.142500000000
|
|
|
|
0.000060000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000625000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004153000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021012000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062814000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135829000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.229132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293693000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.286346000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190019000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068694000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.008403000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.958300000000 0.497400000000 0.258200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.972100000000 0.439000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.831800000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
9 8 8
|
|
|
|
2808.600000000000 421.180000000000 50.345700000000 17.913300000000 3.805310000000 1.749680000000 0.448555000000 0.164498000000 0.050200000000
|
|
|
|
0.001606000000 -0.000635000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008393000000 -0.003492000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069578000000 -0.025195000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.389908000000 0.150113000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.694497000000 -0.366226000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.491354000000 -0.383422000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022637000000 0.714468000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.003723000000 0.535253000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.752000000000 27.636800000000 6.596560000000 2.785220000000 1.078120000000 0.393537000000 0.127469000000 0.039400000000
|
|
|
|
0.005341000000 -0.001308000000 0.000000000000 0.000000000000
|
|
-0.083084000000 0.022921000000 0.000000000000 0.000000000000
|
|
0.447766000000 -0.145029000000 0.000000000000 0.000000000000
|
|
0.550617000000 -0.209037000000 0.000000000000 0.000000000000
|
|
0.123500000000 0.093730000000 0.000000000000 0.000000000000
|
|
-0.003771000000 0.605021000000 0.000000000000 0.000000000000
|
|
0.002278000000 0.457123000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
143.865000000000 46.116300000000 17.369400000000 6.951070000000 2.756070000000 1.011780000000 0.429100000000 0.154800000000
|
|
|
|
0.010237000000 0.000000000000 0.000000000000
|
|
0.076083000000 0.000000000000 0.000000000000
|
|
0.229807000000 0.000000000000 0.000000000000
|
|
0.403347000000 0.000000000000 0.000000000000
|
|
0.409728000000 0.000000000000 0.000000000000
|
|
0.162790000000 0.000000000000 0.000000000000
|
|
0.006991000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 2
|
|
11 12 10 2
|
|
|
|
9659.389999999999 1455.960000000000 325.914000000000 46.565700000000 18.246900000000 3.802010000000 1.786320000000 0.602714000000 0.284014000000 0.120271000000 0.044500000000
|
|
|
|
0.000371000000 -0.000152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002571000000 -0.001008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008485000000 -0.003609000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078222000000 -0.027872000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.397149000000 0.151317000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.685864000000 -0.351497000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.486819000000 -0.410703000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034913000000 0.347316000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006573000000 0.675491000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001642000000 0.244008000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
492.187000000000 92.364200000000 27.071800000000 7.265390000000 3.484810000000 1.640480000000 0.648570000000 0.256407000000 0.095304000000 0.766600000000 0.118200000000 0.039600000000
|
|
|
|
0.000472000000 -0.000158000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005494000000 -0.001344000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.088030000000 0.024616000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343485000000 -0.112532000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.510208000000 -0.179775000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248631000000 -0.073661000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022201000000 0.348734000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000419000000 0.557948000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000656000000 0.266456000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
338.996000000000 103.217000000000 42.363800000000 18.435600000000 8.372540000000 3.802220000000 1.686770000000 0.677520000000 0.255300000000 0.100900000000
|
|
|
|
0.001524000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015673000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.072400000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186303000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.323881000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374534000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257418000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068051000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.560600000000 0.245400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 5 3 2
|
|
15 12 13 3 2
|
|
|
|
78967.500000000000 11809.700000000001 2687.140000000000 760.036000000000 241.811000000000 38.491400000000 24.058600000000 14.358700000000 4.377370000000 2.351820000000 1.251050000000 0.529468000000 0.241896000000 0.106486000000 0.040700000000
|
|
|
|
0.000028000000 -0.000011000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000214000000 -0.000086000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001056000000 -0.000435000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003688000000 -0.001457000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007934000000 -0.003381000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.152868000000 -0.057658000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.278602000000 0.112325000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.218850000000 0.075673000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.496005000000 -0.224920000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.552341000000 -0.406738000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170227000000 -0.144328000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008025000000 0.499984000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000015000000 0.608204000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000255000000 0.166259000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
503.632000000000 93.002300000000 42.510000000000 26.577800000000 7.580970000000 3.858870000000 1.943090000000 0.924209000000 0.417733000000 0.180853000000 0.075154000000 0.029500000000
|
|
|
|
0.000464000000 -0.000129000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005456000000 -0.001747000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001307000000 0.001862000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.088724000000 0.023451000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300146000000 -0.098999000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.472200000000 -0.157799000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298291000000 -0.123260000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053777000000 0.153835000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001157000000 0.448984000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001164000000 0.438859000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000026000000 0.147148000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1097.720000000000 332.929000000000 130.800000000000 60.127100000000 29.743000000000 15.038100000000 7.731320000000 3.961930000000 2.004490000000 0.973276000000 0.414678000000 0.174700000000 0.074700000000
|
|
|
|
0.000111000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001153000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007690000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035715000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.093032000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188566000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283543000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317911000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248149000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108184000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016641000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.825500000000 0.340900000000 0.161300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.658200000000 0.306700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 4 3 2
|
|
17 14 14 4 3 2
|
|
|
|
200938.000000000000 29988.799999999999 6825.560000000000 1940.520000000000 635.802000000000 224.404000000000 37.633300000000 23.521800000000 11.859500000000 7.406110000000 3.581420000000 1.833560000000 0.803016000000 0.462260000000 0.219612000000 0.099755000000 0.039100000000
|
|
|
|
0.000009000000 -0.000003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067000000 -0.000028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000347000000 -0.000138000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001338000000 -0.000556000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003912000000 -0.001532000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007526000000 -0.003243000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.164406000000 -0.061791000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.335515000000 0.133523000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.254766000000 0.083696000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175806000000 -0.057370000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.629417000000 -0.337801000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.450423000000 -0.378549000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.057087000000 0.037830000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006971000000 0.536477000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002281000000 0.541365000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000202000000 0.131620000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1328.640000000000 312.536000000000 74.190000000000 37.605800000000 23.502600000000 8.469130000000 4.706870000000 2.556820000000 1.356470000000 0.646820000000 0.307888000000 0.142507000000 0.063702000000 0.026900000000
|
|
|
|
0.000098000000 -0.000029000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000674000000 -0.000193000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008948000000 -0.002680000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.024985000000 0.008394000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.076388000000 0.020287000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.214113000000 -0.071679000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403353000000 -0.127933000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363140000000 -0.148178000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.138157000000 -0.001385000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014254000000 0.285446000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000657000000 0.444926000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000601000000 0.337632000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000055000000 0.088066000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1441.580000000000 437.691000000000 172.153000000000 78.212400000000 39.608200000000 20.344000000000 10.739200000000 5.707730000000 3.021940000000 1.576690000000 0.784411000000 0.335235000000 0.142500000000 0.065500000000
|
|
|
|
0.000060000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000625000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004153000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021012000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062814000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135829000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.229132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293693000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.286346000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190019000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068694000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008403000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.958300000000 0.497400000000 0.258200000000 0.128200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.972100000000 0.439000000000 0.212100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.831800000000 0.471800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
10 9 9 1
|
|
|
|
2808.600000000000 421.180000000000 50.345700000000 17.913300000000 3.805310000000 1.749680000000 0.448555000000 0.164498000000 1.834900000000 0.050200000000
|
|
|
|
0.001606000000 -0.000635000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008393000000 -0.003492000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.069578000000 -0.025195000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.389908000000 0.150113000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.694497000000 -0.366226000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.491354000000 -0.383422000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022637000000 0.714468000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003723000000 0.535253000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
105.752000000000 27.636800000000 6.596560000000 2.785220000000 1.078120000000 0.393537000000 0.127469000000 1.705000000000 0.039400000000
|
|
|
|
0.005341000000 -0.001308000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.083084000000 0.022921000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.447766000000 -0.145029000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.550617000000 -0.209037000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.123500000000 0.093730000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003771000000 0.605021000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002278000000 0.457123000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
143.865000000000 46.116300000000 17.369400000000 6.951070000000 2.756070000000 1.011780000000 0.429100000000 1.414700000000 0.154800000000
|
|
|
|
0.010237000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076083000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.229807000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403347000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.409728000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162790000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006991000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.019100000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pwCVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 6 4 1
|
|
13 14 12 4 1
|
|
|
|
9659.389999999999 1455.960000000000 325.914000000000 46.565700000000 18.246900000000 3.802010000000 1.786320000000 0.602714000000 0.284014000000 0.120271000000 7.074200000000 1.495400000000 0.044500000000
|
|
|
|
0.000371000000 -0.000152000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002571000000 -0.001008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008485000000 -0.003609000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.078222000000 -0.027872000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.397149000000 0.151317000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.685864000000 -0.351497000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.486819000000 -0.410703000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034913000000 0.347316000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006573000000 0.675491000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001642000000 0.244008000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
492.187000000000 92.364200000000 27.071800000000 7.265390000000 3.484810000000 1.640480000000 0.648570000000 0.256407000000 0.095304000000 0.766600000000 0.118200000000 10.164000000000 2.105700000000 0.039600000000
|
|
|
|
0.000472000000 -0.000158000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005494000000 -0.001344000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.088030000000 0.024616000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343485000000 -0.112532000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.510208000000 -0.179775000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248631000000 -0.073661000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022201000000 0.348734000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000419000000 0.557948000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000656000000 0.266456000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
338.996000000000 103.217000000000 42.363800000000 18.435600000000 8.372540000000 3.802220000000 1.686770000000 0.677520000000 0.255300000000 4.155700000000 1.832600000000 0.100900000000
|
|
|
|
0.001524000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015673000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.072400000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186303000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.323881000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.374534000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.257418000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068051000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.560600000000 8.313100000000 2.182900000000 0.245400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.536600000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pwCVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 8 6 4 1
|
|
19 15 16 6 4 1
|
|
|
|
78967.500000000000 11809.700000000001 2687.140000000000 760.036000000000 241.811000000000 38.491400000000 24.058600000000 14.358700000000 4.377370000000 2.351820000000 1.251050000000 0.529468000000 0.241896000000 0.106486000000 24.058600000000 6.521500000000 4.079000000000 2.551300000000 0.040700000000
|
|
|
|
0.000028000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000214000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001056000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003688000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007934000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.152868000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.278602000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.218850000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.496005000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.552341000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170227000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008025000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000015000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000255000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
503.632000000000 93.002300000000 42.510000000000 26.577800000000 7.580970000000 3.858870000000 1.943090000000 0.924209000000 0.417733000000 0.180853000000 0.075154000000 9.951800000000 4.647300000000 2.170200000000 0.029500000000
|
|
|
|
0.000464000000 -0.000129000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005456000000 -0.001747000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001307000000 0.001862000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.088724000000 0.023451000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.300146000000 -0.098999000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.472200000000 -0.157799000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.298291000000 -0.123260000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053777000000 0.153835000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001157000000 0.448984000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001164000000 0.438859000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000026000000 0.147148000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1097.720000000000 332.929000000000 130.800000000000 60.127100000000 29.743000000000 15.038100000000 7.731320000000 3.961930000000 2.004490000000 0.973276000000 0.414678000000 0.174700000000 8.909200000000 4.449200000000 2.221900000000 0.074700000000
|
|
|
|
0.000111000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001153000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007690000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.035715000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.093032000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188566000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.283543000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.317911000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.248149000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108184000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016641000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.825500000000 0.340900000000 14.696100000000 5.626400000000 2.154000000000 0.161300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.658200000000 9.964400000000 2.394400000000 0.306700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.598100000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pwCV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 12 10 8 6 4 1
|
|
22 20 18 8 6 4 1
|
|
|
|
200938.000000000000 29988.799999999999 6825.560000000000 1940.520000000000 635.802000000000 224.404000000000 37.633300000000 23.521800000000 11.859500000000 7.406110000000 3.581420000000 1.833560000000 0.803016000000 0.462260000000 0.219612000000 0.099755000000 37.633300000000 24.619500000000 13.131800000000 7.004300000000 3.736000000000 0.039100000000
|
|
|
|
0.000009000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000067000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000347000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001338000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003912000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007526000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.164406000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.335515000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.254766000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175806000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.629417000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.450423000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.057087000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.006971000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002281000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000202000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1328.640000000000 312.536000000000 74.190000000000 37.605800000000 23.502600000000 8.469130000000 4.706870000000 2.556820000000 1.356470000000 0.646820000000 0.307888000000 0.142507000000 0.063702000000 37.605800000000 0.646820000000 14.227300000000 8.234300000000 4.765700000000 2.758200000000 0.026900000000
|
|
|
|
0.000098000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000674000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008948000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.024985000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.076388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.214113000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403353000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.363140000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.138157000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014254000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000657000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000601000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000055000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1441.580000000000 437.691000000000 172.153000000000 78.212400000000 39.608200000000 20.344000000000 10.739200000000 5.707730000000 3.021940000000 1.576690000000 0.784411000000 0.335235000000 0.142500000000 15.962100000000 9.428400000000 5.569100000000 3.289500000000 0.065500000000
|
|
|
|
0.000060000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000625000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004153000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021012000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062814000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.135829000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.229132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.293693000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.286346000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190019000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.068694000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008403000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.958300000000 0.497400000000 0.258200000000 21.820500000000 10.114300000000 4.688200000000 2.173100000000 0.128200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.972100000000 0.439000000000 14.217500000000 5.926700000000 2.470600000000 0.212100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.831800000000 12.704300000000 2.733500000000 0.471800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.881900000000
|
|
|
|
1.000000000000
|
|
|
|
Br:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
1
|
|
0
|
|
2
|
|
3
|
|
|
|
5.447178000000 0.824547200000 0.183191600000
|
|
|
|
0.156285000000 0.000000000000
|
|
0.904691000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
8 7 2
|
|
15 13 5
|
|
|
|
439700.000000000000 66030.000000000000 15140.000000000000 4317.000000000000 1414.000000000000 523.900000000000 523.900000000000 207.700000000000 86.540000000000 30.520000000000 12.980000000000 4.412000000000 1.862000000000 0.393200000000 0.140000000000
|
|
|
|
0.000813000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006285000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031920000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.128800000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.394600000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.541300000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.183100000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.617600000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.253800000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2957.000000000000 700.300000000000 224.600000000000 82.590000000000 33.190000000000 14.200000000000 14.200000000000 7.438000000000 3.526000000000 1.595000000000 0.846200000000 0.318600000000 0.109600000000
|
|
|
|
0.022260000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180200000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.862400000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.344000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.507100000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.259000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.079650000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.373400000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.604900000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
134.800000000000 36.390000000000 12.160000000000 4.341000000000 1.535000000000
|
|
|
|
0.018310000000 0.000000000000
|
|
0.135000000000 0.000000000000
|
|
0.426100000000 0.000000000000
|
|
0.604300000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
22 16 5
|
|
|
|
113718.199999999997 17074.439999999999 3889.576000000000 1097.096000000000 352.062400000000 120.700200000000 2471.138000000000 589.383800000000 191.873800000000 72.953390000000 30.058390000000 12.529270000000 109.641100000000 38.589480000000 16.378180000000 7.221836000000 3.263697000000 1.465499000000 2.103651000000 0.754705000000 0.300514000000 0.109071000000
|
|
|
|
0.001717696000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013167440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.065045530000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.226950500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.476835700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.358367700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.002243687000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.029948530000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.125600900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.000983278600 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.601314100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.491398300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.005975683000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.055421220000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.268120000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.154360600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.720630600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.331643700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.302902900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.215265900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.963394100000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2471.138000000000 589.383800000000 191.873800000000 72.953390000000 30.058390000000 12.529270000000 109.641100000000 38.589480000000 16.378180000000 7.221836000000 3.263697000000 1.465499000000 2.103651000000 0.754705000000 0.300514000000 0.109071000000
|
|
|
|
0.003790182000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029959790000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131822800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.343270800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.464234500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.207938700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.006907483000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.030414320000 0.000000000000 0.000000000000
|
|
0.000000000000 0.046027250000 0.000000000000 0.000000000000
|
|
0.000000000000 0.365068900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.494923200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.209039400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.028267140000 0.000000000000
|
|
0.000000000000 0.000000000000 0.350306500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.718244600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
62.255140000000 17.312840000000 5.607915000000 1.746486000000 0.436600000000
|
|
|
|
0.077042290000 0.000000000000 0.000000000000
|
|
0.370738400000 0.000000000000 0.000000000000
|
|
0.709762800000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
8 7 3
|
|
15 13 6
|
|
|
|
439700.000000000000 66030.000000000000 15140.000000000000 4317.000000000000 1414.000000000000 523.900000000000 523.900000000000 207.700000000000 86.540000000000 30.520000000000 12.980000000000 4.412000000000 1.862000000000 0.393200000000 0.140000000000
|
|
|
|
0.000813000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006285000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031920000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.128800000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.394600000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.541300000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.183100000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.617600000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.253800000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2957.000000000000 700.300000000000 224.600000000000 82.590000000000 33.190000000000 14.200000000000 14.200000000000 7.438000000000 3.526000000000 1.595000000000 0.846200000000 0.318600000000 0.109600000000
|
|
|
|
0.022260000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.180200000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.862400000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.344000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.507100000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.259000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.079650000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.373400000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.604900000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
134.800000000000 36.390000000000 12.160000000000 4.341000000000 1.535000000000 0.451000000000
|
|
|
|
0.018310000000 0.000000000000 0.000000000000
|
|
0.135000000000 0.000000000000 0.000000000000
|
|
0.426100000000 0.000000000000 0.000000000000
|
|
0.604300000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
14 10 6
|
|
|
|
113286.387759999998 17009.626303000001 3870.184256700000 1093.035722700000 356.397217970000 123.125396430000 236.740840070000 28.468661070000 11.883443722000 21.269633312000 3.612922684100 1.662664896900 0.348237932320 0.130190313940
|
|
|
|
0.001428303778 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010950417496 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054421006604 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190479076950 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.390246427370 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.308144325140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.112280656710 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.647759623120 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.442355759860 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.226425763230 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.738237120080 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.426838686940 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1560.280188100000 368.478592050000 117.229788490000 42.648909248000 16.087225096000 8.635281005800 3.561366550200 1.529262660900 0.530642948480 0.157027589650
|
|
|
|
0.008716666907 0.000000000000 0.000000000000 0.000000000000
|
|
0.066243637420 0.000000000000 0.000000000000 0.000000000000
|
|
0.264956103850 0.000000000000 0.000000000000 0.000000000000
|
|
0.538391605870 0.000000000000 0.000000000000 0.000000000000
|
|
0.365793878880 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.342487873660 0.000000000000 0.000000000000
|
|
0.000000000000 0.575006782130 0.000000000000 0.000000000000
|
|
0.000000000000 0.243303941720 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.855186420000 30.281143688000 10.651394267000 3.869945623300 1.324087676200 0.389000000000
|
|
|
|
0.022650147581 0.000000000000 0.000000000000
|
|
0.134554832300 0.000000000000 0.000000000000
|
|
0.364744545370 0.000000000000 0.000000000000
|
|
0.490445870560 0.000000000000 0.000000000000
|
|
0.000000000000 0.271372890400 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
14 10 6
|
|
|
|
113286.387759999998 17009.626303000001 3870.184256700000 1093.035722700000 356.397217970000 123.125396430000 236.740840070000 28.468661070000 11.883443722000 21.269633312000 3.612922684100 1.662664896900 0.348237932320 0.130190313940
|
|
|
|
0.001428303778 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010950417496 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054421006604 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190479076950 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.390246427370 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.308144325140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.112280656710 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.647759623120 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.442355759860 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.226425763230 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.738237120080 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.426838686940 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1560.280188100000 368.478592050000 117.229788490000 42.648909248000 16.087225096000 8.635281005800 3.561366550200 1.529262660900 0.530642948480 0.157027589650
|
|
|
|
0.008716666907 0.000000000000 0.000000000000 0.000000000000
|
|
0.066243637420 0.000000000000 0.000000000000 0.000000000000
|
|
0.264956103850 0.000000000000 0.000000000000 0.000000000000
|
|
0.538391605870 0.000000000000 0.000000000000 0.000000000000
|
|
0.365793878880 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.342487873660 0.000000000000 0.000000000000
|
|
0.000000000000 0.575006782130 0.000000000000 0.000000000000
|
|
0.000000000000 0.243303941720 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.855186420000 30.281143688000 10.651394267000 3.869945623300 1.324087676200 0.389000000000
|
|
|
|
0.022650147581 0.000000000000 0.000000000000
|
|
0.134554832300 0.000000000000 0.000000000000
|
|
0.364744545370 0.000000000000 0.000000000000
|
|
0.490445870560 0.000000000000 0.000000000000
|
|
0.000000000000 0.271372890400 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
17 13 8 1
|
|
|
|
565073.252560000052 84701.723178999993 19276.271900000000 5456.428457600000 1776.950350000000 639.193982760000 248.788239610000 98.678305494000 606.078245680000 188.455984840000 31.497144506000 13.736008320000 21.203212766000 3.761642017800 1.773593396200 0.451974136640 0.166133770990
|
|
|
|
0.000236603147 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001834833251 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009546584986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038877142153 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127183142310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304376621910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.444909404970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.243816430580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.026527158709 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.124845848090 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.564686835590 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.555552685640 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.249409204930 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.712131197430 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3019.695572300000 715.354811260000 229.983287510000 86.167844615000 34.667870802000 14.113870307000 57.085653082000 8.819384584000 3.934030287200 1.799883038400 0.668994105120 0.271362382310 0.100837902430
|
|
|
|
0.002497104980 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020419267596 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.096897148309 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.280539012520 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.446063904730 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244100739230 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.021855950710 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.327070753200 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.578552295200 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.335709876980 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
168.853702570000 49.977949919000 18.274913338000 7.245569463100 2.856231502500 1.045962114400 0.568656550000 0.220314900000
|
|
|
|
0.008966398199 0.000000000000 0.000000000000 0.000000000000
|
|
0.062062059316 0.000000000000 0.000000000000 0.000000000000
|
|
0.214747323840 0.000000000000 0.000000000000 0.000000000000
|
|
0.403353367460 0.000000000000 0.000000000000 0.000000000000
|
|
0.422088130800 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.178748132670 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.570833120000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
17 13 8 1
|
|
|
|
565073.252560000052 84701.723178999993 19276.271900000000 5456.428457600000 1776.950350000000 639.193982760000 248.788239610000 98.678305494000 606.078245680000 188.455984840000 31.497144506000 13.736008320000 21.203212766000 3.761642017800 1.773593396200 0.451974136640 0.166133770990
|
|
|
|
0.000236603147 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001834833251 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009546584986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038877142153 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127183142310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304376621910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.444909404970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.243816430580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.026527158709 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.124845848090 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.564686835590 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.555552685640 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.249409204930 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.712131197430 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3019.695572300000 715.354811260000 229.983287510000 86.167844615000 34.667870802000 14.113870307000 57.085653082000 8.819384584000 3.934030287200 1.799883038400 0.668994105120 0.271362382310 0.100837902430
|
|
|
|
0.002497104980 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020419267596 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.096897148309 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.280539012520 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.446063904730 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244100739230 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.021855950710 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.327070753200 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.578552295200 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.335709876980 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
168.853702570000 49.977949919000 18.274913338000 7.245569463100 2.856231502500 1.045962114400 0.568656550000 0.220314900000
|
|
|
|
0.008966398199 0.000000000000 0.000000000000 0.000000000000
|
|
0.062062059316 0.000000000000 0.000000000000 0.000000000000
|
|
0.214747323840 0.000000000000 0.000000000000 0.000000000000
|
|
0.403353367460 0.000000000000 0.000000000000 0.000000000000
|
|
0.422088130800 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.178748132670 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.570833120000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 7 4 2 1
|
|
24 20 10 2 1
|
|
|
|
10629044.264000000432 1591918.273899999913 362333.984370000020 102643.111409999998 33489.846667999998 12091.247190000000 4716.190878900000 1956.159808000000 853.085958480000 387.966336660000 182.851566130000 3240.408642100000 1000.463193500000 383.373016820000 166.039296980000 87.919906994000 35.675840068000 17.543657842000 8.447366043300 3.966618061600 1.835681598700 0.590847787760 0.288632184210 0.121533805370
|
|
|
|
0.000005932210 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046118981 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242446124 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001023142275 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003712198418 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978107933 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034682692842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089068331264 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193301245670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320711449560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329967975740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.006590519407 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.068439609656 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.344954786680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.823155420850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26566.476578999998 6290.508856600000 2043.317841000000 781.672210070000 331.510789450000 151.091986670000 72.395278166000 35.869510844000 18.139906191000 9.046668894400 253.718221460000 97.250818058000 42.034897960000 9.968567355500 4.939585474500 2.438284547500 1.180000000000 0.510475649650 0.212158519280 0.083943604990
|
|
|
|
0.000062073657 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551316362 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003168011098 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013816597290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048018539681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131620151830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268600522030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368273910930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271086129440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076215338633 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.001372916938 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.010393811185 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.032204214612 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.242247700860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.535578683980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
601.444344840000 180.857186400000 69.986806340000 30.324710300000 14.027909238000 6.651170208200 3.135416833800 1.439359184300 0.593504414380 0.230000000000
|
|
|
|
0.000627837238 0.000000000000 0.000000000000 0.000000000000
|
|
0.005720515715 0.000000000000 0.000000000000 0.000000000000
|
|
0.029002521527 0.000000000000 0.000000000000 0.000000000000
|
|
0.096446989766 0.000000000000 0.000000000000 0.000000000000
|
|
0.220658258700 0.000000000000 0.000000000000 0.000000000000
|
|
0.336576423750 0.000000000000 0.000000000000 0.000000000000
|
|
0.348720405820 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.209845364730 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.340700000000 0.825700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.649100000000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 7 4 4 1
|
|
24 20 10 4 1
|
|
|
|
10629044.264000000432 1591918.273899999913 362333.984370000020 102643.111409999998 33489.846667999998 12091.247190000000 4716.190878900000 1956.159808000000 853.085958480000 387.966336660000 182.851566130000 3240.408642100000 1000.463193500000 383.373016820000 166.039296980000 87.919906994000 35.675840068000 17.543657842000 8.447366043300 3.966618061600 1.835681598700 0.590847787760 0.288632184210 0.121533805370
|
|
|
|
0.000005932210 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046118981 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242446124 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001023142275 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003712198418 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978107933 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034682692842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089068331264 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193301245670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320711449560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329967975740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.006590519407 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.068439609656 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.344954786680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.823155420850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26566.476578999998 6290.508856600000 2043.317841000000 781.672210070000 331.510789450000 151.091986670000 72.395278166000 35.869510844000 18.139906191000 9.046668894400 253.718221460000 97.250818058000 42.034897960000 9.968567355500 4.939585474500 2.438284547500 1.180000000000 0.510475649650 0.212158519280 0.083943604990
|
|
|
|
0.000062073657 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551316362 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003168011098 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013816597290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048018539681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131620151830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268600522030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368273910930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271086129440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076215338633 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.001372916938 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.010393811185 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.032204214612 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.242247700860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.535578683980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
601.444344840000 180.857186400000 69.986806340000 30.324710300000 14.027909238000 6.651170208200 3.135416833800 1.439359184300 0.593504414380 0.230000000000
|
|
|
|
0.000627837238 0.000000000000 0.000000000000 0.000000000000
|
|
0.005720515715 0.000000000000 0.000000000000 0.000000000000
|
|
0.029002521527 0.000000000000 0.000000000000 0.000000000000
|
|
0.096446989766 0.000000000000 0.000000000000 0.000000000000
|
|
0.220658258700 0.000000000000 0.000000000000 0.000000000000
|
|
0.336576423750 0.000000000000 0.000000000000 0.000000000000
|
|
0.348720405820 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.209845364730 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.703062423000 4.008345567000 0.340700000000 0.825700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.649100000000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 4
|
|
15 11 7
|
|
|
|
113286.387759999998 17009.626303000001 3870.184256700000 1093.035722700000 356.397217970000 123.125396430000 236.740840070000 28.468661070000 11.883443722000 21.269633312000 3.612922684100 1.662664896900 0.348237932320 0.130190313940 0.050966709763
|
|
|
|
0.001428303778 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010950417496 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054421006604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190479076950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.390246427370 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.308144325140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.112280656710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.647759623120 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.442355759860 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.226425763230 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.738237120080 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.426838686940 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1560.280188100000 368.478592050000 117.229788490000 42.648909248000 16.087225096000 8.635281005800 3.561366550200 1.529262660900 0.530642948480 0.157027589650 0.039636841846
|
|
|
|
0.008716666907 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.066243637420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.264956103850 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.538391605870 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.365793878880 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.342487873660 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.575006782130 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.243303941720 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.855186420000 30.281143688000 10.651394267000 3.869945623300 1.324087676200 0.389000000000 0.096543342393
|
|
|
|
0.022650147581 0.000000000000 0.000000000000 0.000000000000
|
|
0.134554832300 0.000000000000 0.000000000000 0.000000000000
|
|
0.364744545370 0.000000000000 0.000000000000 0.000000000000
|
|
0.490445870560 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.271372890400 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 5 1
|
|
18 14 9 1
|
|
|
|
565073.252560000052 84701.723178999993 19276.271900000000 5456.428457600000 1776.950350000000 639.193982760000 248.788239610000 98.678305494000 606.078245680000 188.455984840000 31.497144506000 13.736008320000 21.203212766000 3.761642017800 1.773593396200 0.451974136640 0.166133770990 0.052769579657
|
|
|
|
0.000236603147 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.001834833251 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.009546584986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.038877142153 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.127183142310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.304376621910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.444909404970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.243816430580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.026527158709 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.124845848090 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.564686835590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.555552685640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 -0.249409204930 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.712131197430 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3019.695572300000 715.354811260000 229.983287510000 86.167844615000 34.667870802000 14.113870307000 57.085653082000 8.819384584000 3.934030287200 1.799883038400 0.668994105120 0.271362382310 0.100837902430 0.029005224647
|
|
|
|
0.002497104980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.020419267596 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.096897148309 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.280539012520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.446063904730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.244100739230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 -0.021855950710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.327070753200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.578552295200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.335709876980 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
168.853702570000 49.977949919000 18.274913338000 7.245569463100 2.856231502500 1.045962114400 0.568656550000 0.220314900000 0.075865567476
|
|
|
|
0.008966398199 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062062059316 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.214747323840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403353367460 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422088130800 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.178748132670 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.570833120000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 5 1
|
|
18 14 9 1
|
|
|
|
565073.252560000052 84701.723178999993 19276.271900000000 5456.428457600000 1776.950350000000 639.193982760000 248.788239610000 98.678305494000 606.078245680000 188.455984840000 31.497144506000 13.736008320000 21.203212766000 3.761642017800 1.773593396200 0.451974136640 0.166133770990 0.052769579657
|
|
|
|
0.000236603147 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001834833251 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009546584986 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.038877142153 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.127183142310 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.304376621910 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.444909404970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.243816430580 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 -0.026527158709 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 -0.124845848090 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.564686835590 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.555552685640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 -0.249409204930 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.712131197430 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3019.695572300000 715.354811260000 229.983287510000 86.167844615000 34.667870802000 14.113870307000 57.085653082000 8.819384584000 3.934030287200 1.799883038400 0.668994105120 0.271362382310 0.100837902430 0.029005224647
|
|
|
|
0.002497104980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020419267596 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.096897148309 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.280539012520 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.446063904730 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.244100739230 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.021855950710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.327070753200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.578552295200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.335709876980 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
168.853702570000 49.977949919000 18.274913338000 7.245569463100 2.856231502500 1.045962114400 0.568656550000 0.220314900000 0.075865567476
|
|
|
|
0.008966398199 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.062062059316 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.214747323840 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.403353367460 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.422088130800 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.178748132670 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.570833120000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 8 5 2 1
|
|
25 21 11 2 1
|
|
|
|
10629044.264000000432 1591918.273899999913 362333.984370000020 102643.111409999998 33489.846667999998 12091.247190000000 4716.190878900000 1956.159808000000 853.085958480000 387.966336660000 182.851566130000 3240.408642100000 1000.463193500000 383.373016820000 166.039296980000 87.919906994000 35.675840068000 17.543657842000 8.447366043300 3.966618061600 1.835681598700 0.590847787760 0.288632184210 0.121533805370 0.047973937210
|
|
|
|
0.000005932210 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046118981 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242446124 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001023142275 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003712198418 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978107933 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034682692842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089068331264 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193301245670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320711449560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329967975740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.006590519407 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.068439609656 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.344954786680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.823155420850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26566.476578999998 6290.508856600000 2043.317841000000 781.672210070000 331.510789450000 151.091986670000 72.395278166000 35.869510844000 18.139906191000 9.046668894400 253.718221460000 97.250818058000 42.034897960000 9.968567355500 4.939585474500 2.438284547500 1.180000000000 0.510475649650 0.212158519280 0.083943604990 0.024444628965
|
|
|
|
0.000062073657 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551316362 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003168011098 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.013816597290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.048018539681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.131620151830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.268600522030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.368273910930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
0.271086129440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076215338633 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.001372916938 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.010393811185 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.032204214612 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.242247700860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.535578683980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
601.444344840000 180.857186400000 69.986806340000 30.324710300000 14.027909238000 6.651170208200 3.135416833800 1.439359184300 0.593504414380 0.230000000000 0.076665512897
|
|
|
|
0.000627837238 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005720515715 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029002521527 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.096446989766 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.220658258700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.336576423750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348720405820 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.209845364730 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.340700000000 0.825700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.649100000000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 8 5 4 1
|
|
25 21 11 4 1
|
|
|
|
10629044.264000000432 1591918.273899999913 362333.984370000020 102643.111409999998 33489.846667999998 12091.247190000000 4716.190878900000 1956.159808000000 853.085958480000 387.966336660000 182.851566130000 3240.408642100000 1000.463193500000 383.373016820000 166.039296980000 87.919906994000 35.675840068000 17.543657842000 8.447366043300 3.966618061600 1.835681598700 0.590847787760 0.288632184210 0.121533805370 0.047973937210
|
|
|
|
0.000005932210 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000046118981 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000242446124 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001023142275 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003712198418 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011978107933 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034682692842 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.089068331264 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.193301245670 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320711449560 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.329967975740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.006590519407 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.068439609656 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.344954786680 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.823155420850 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26566.476578999998 6290.508856600000 2043.317841000000 781.672210070000 331.510789450000 151.091986670000 72.395278166000 35.869510844000 18.139906191000 9.046668894400 253.718221460000 97.250818058000 42.034897960000 9.968567355500 4.939585474500 2.438284547500 1.180000000000 0.510475649650 0.212158519280 0.083943604990 0.024444628965
|
|
|
|
0.000062073657 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000551316362 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003168011098 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013816597290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.048018539681 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.131620151830 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.268600522030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368273910930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.271086129440 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076215338633 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.001372916938 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.010393811185 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.032204214612 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.242247700860 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.535578683980 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
601.444344840000 180.857186400000 69.986806340000 30.324710300000 14.027909238000 6.651170208200 3.135416833800 1.439359184300 0.593504414380 0.230000000000 0.076665512897
|
|
|
|
0.000627837238 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005720515715 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029002521527 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.096446989766 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.220658258700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.336576423750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.348720405820 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.209845364730 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.703062423000 4.008345567000 0.340700000000 0.825700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.649100000000
|
|
|
|
1.000000000000
|
|
|
|
Br:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
3 3
|
|
|
|
1.159000000000 0.710700000000 0.190500000000
|
|
|
|
-3.037876900000 0.000000000000
|
|
3.370373500000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
2.691000000000 0.444600000000 0.137700000000
|
|
|
|
-0.118980000000 0.000000000000
|
|
1.042447100000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 7 4 2
|
|
9 8 7 4 2
|
|
|
|
333.729463800000 48.694892430000 28.102417460000 12.528348080000 5.039826690000 2.030191740000 0.897056330000 0.448064040000 0.268749400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
70.337895173000 23.758197618000 8.756896024800 2.404384680100 1.602923120800 0.775291905870 0.343082107590 0.211983293770
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
131.307130640000 56.494491209000 9.402034107900 3.006784159100 1.436739205400 0.740362890880 0.306058775940
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
111.601185190000 12.175065569000 2.453133043400 0.704911836760
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.793516626000 1.594250885300
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 8 6 4 1
|
|
10 9 8 6 4 1
|
|
|
|
88.460152449000 40.086601172000 16.556201440000 6.763490364100 4.278670160200 1.680205579300 0.882118273780 0.499253779420 0.292517212370 0.157146887280
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.806131262000 35.437022250000 8.256888868700 3.711300877800 1.389427313300 0.949476292380 0.539658365040 0.285582908580 0.154808353380
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
141.000067350000 44.092417032000 10.858957210000 3.514096732500 2.022209108800 0.994250372700 0.532985344440 0.229707616730
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.055021740000 13.115209595000 3.251842701900 1.859128530000 0.952966171970 0.463494521360
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
33.241749958000 11.851337488000 2.507564218000 0.857340236210
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.304536807700
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 10 9 7 5 3 1
|
|
11 10 9 7 5 3 1
|
|
|
|
99.767271109000 28.999275836000 19.332850557000 8.448492573100 5.298329265400 2.025624997100 0.947912134410 0.598816425230 0.335227789340 0.157978751000 0.072644973800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
53.958333083000 35.972222055000 8.492002983900 4.199310828400 2.049385957800 1.356452318900 0.806284833610 0.473966232440 0.256958930290 0.093062567000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
150.186905090000 39.378682936000 11.577110825000 4.965534904800 2.606797357000 1.458092573800 0.728123263760 0.418354761580 0.185459806330
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
106.382126860000 13.029567243000 3.391818894500 2.261212596300 1.079214131200 0.696928851240 0.330102634050
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.555649202000 11.513253463000 3.146029634400 1.151479503000 0.578842684730
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.304271527900 2.277116484700 0.933658734850
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.211445472500
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 8 5 2
|
|
10 9 8 5 2
|
|
|
|
333.729463800000 48.694892430000 28.102417460000 12.528348080000 5.039826690000 2.030191740000 0.897056330000 0.448064040000 0.268749400000 0.078672630400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
70.337895173000 23.758197618000 8.756896024800 2.404384680100 1.602923120800 0.775291905870 0.343082107590 0.211983293770 0.091715714400
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
131.307130640000 56.494491209000 9.402034107900 3.006784159100 1.436739205400 0.740362890880 0.306058775940 0.114434210280
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
111.601185190000 12.175065569000 2.453133043400 0.704911836760 0.309912018350
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.793516626000 1.594250885300
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 9 7 5 1
|
|
11 10 9 7 5 1
|
|
|
|
88.460152449000 40.086601172000 16.556201440000 6.763490364100 4.278670160200 1.680205579300 0.882118273780 0.499253779420 0.292517212370 0.157146887280 0.095725454900
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.806131262000 35.437022250000 8.256888868700 3.711300877800 1.389427313300 0.949476292380 0.539658365040 0.285582908580 0.154808353380 0.103205570000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
141.000067350000 44.092417032000 10.858957210000 3.514096732500 2.022209108800 0.994250372700 0.532985344440 0.229707616730 0.123135032530
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
104.055021740000 13.115209595000 3.251842701900 1.859128530000 0.952966171970 0.463494521360 0.199456477380
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
33.241749958000 11.851337488000 2.507564218000 0.857340236210 0.432336816700
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.304536807700
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 10 8 6 4 1
|
|
12 11 10 8 6 4 1
|
|
|
|
99.767271109000 28.999275836000 19.332850557000 8.448492573100 5.298329265400 2.025624997100 0.947912134410 0.598816425230 0.335227789340 0.157978751000 0.072644973800 0.032612259300
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
53.958333083000 35.972222055000 8.492002983900 4.199310828400 2.049385957800 1.356452318900 0.806284833610 0.473966232440 0.256958930290 0.093062567000 0.033704380000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
150.186905090000 39.378682936000 11.577110825000 4.965534904800 2.606797357000 1.458092573800 0.728123263760 0.418354761580 0.185459806330 0.099840669500
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
106.382126860000 13.029567243000 3.391818894500 2.261212596300 1.079214131200 0.696928851240 0.330102634050 0.164729586310
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.555649202000 11.513253463000 3.146029634400 1.151479503000 0.578842684730 0.296085249300
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.304271527900 2.277116484700 0.933658734850 0.470577305420
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.211445472500
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pVDZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 7 6 3 2
|
|
8 7 6 3 2
|
|
|
|
24.988600000000 15.598500000000 8.928250000000 3.051200000000 1.504240000000 0.831800000000 0.377193000000 0.242623000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
32.025400000000 18.217600000000 8.573890000000 3.499930000000 1.486650000000 0.643838000000 0.354343000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.276400000000 9.685860000000 3.629340000000 1.707580000000 0.748012000000 0.282475000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.463800000000 2.309970000000 0.729747000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.436600000000 1.588590000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:cc-pVTZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 7 5 4 1
|
|
8 8 7 5 4 1
|
|
|
|
33.095900000000 16.994700000000 8.020870000000 2.889210000000 1.470710000000 0.834560000000 0.492548000000 0.195710000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.304300000000 20.315900000000 9.346100000000 2.890760000000 1.658180000000 0.796709000000 0.490576000000 0.271314000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.733000000000 10.642800000000 3.805310000000 1.883510000000 1.005180000000 0.547010000000 0.261261000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.848600000000 5.761080000000 2.762300000000 0.995233000000 0.467361000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.948900000000 12.169400000000 2.470360000000 0.869668000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.317750000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pVQZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 10 9 8 6 3 1
|
|
10 10 9 8 6 3 1
|
|
|
|
30.762100000000 15.650900000000 9.021460000000 3.572950000000 1.697870000000 1.001230000000 0.639745000000 0.374790000000 0.224464000000 0.118335000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
28.249100000000 22.670900000000 10.699100000000 4.572320000000 2.565710000000 1.251040000000 0.822682000000 0.508651000000 0.258421000000 0.124005000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.623400000000 12.518000000000 5.535520000000 3.152410000000 1.385420000000 0.809717000000 0.485789000000 0.315105000000 0.151518000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
30.958100000000 13.230100000000 5.717050000000 3.139760000000 1.535560000000 0.931467000000 0.553623000000 0.316278000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
41.606000000000 14.366400000000 3.826590000000 2.399350000000 1.109620000000 0.552075000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.593050000000 2.347670000000 0.947108000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.214020000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pV5Z-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 12 11 9 8 5 3 1
|
|
13 12 11 9 8 5 3 1
|
|
|
|
83.645200000000 57.210900000000 34.004100000000 18.130600000000 12.240100000000 6.326190000000 3.505110000000 2.075940000000 1.229460000000 0.707706000000 0.419816000000 0.234453000000 0.133666000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.056800000000 31.676900000000 17.741400000000 10.355000000000 5.615260000000 3.456790000000 2.020770000000 1.176700000000 0.751261000000 0.459689000000 0.251650000000 0.150385000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.937700000000 27.704900000000 15.882900000000 7.853440000000 4.238280000000 2.254080000000 1.383430000000 0.888012000000 0.569977000000 0.311821000000 0.149493000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
37.527100000000 17.604300000000 8.105280000000 4.392510000000 2.298710000000 1.236600000000 0.853585000000 0.509831000000 0.268935000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
53.573700000000 19.882500000000 8.672120000000 4.178070000000 2.358970000000 1.198730000000 0.777016000000 0.409091000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.991180000000 4.314850000000 2.249810000000 1.248630000000 0.655760000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.328390000000 1.987540000000 1.101380000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.317140000000
|
|
|
|
1.000000000000
|
|
|
|
Br:aug-cc-pVDZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 7 4 3
|
|
9 8 7 4 3
|
|
|
|
24.988600000000 15.598500000000 8.928250000000 3.051200000000 1.504240000000 0.831800000000 0.377193000000 0.242623000000 0.076199700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
32.025400000000 18.217600000000 8.573890000000 3.499930000000 1.486650000000 0.643838000000 0.354343000000 0.157685000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.276400000000 9.685860000000 3.629340000000 1.707580000000 0.748012000000 0.282475000000 0.109538000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.463800000000 2.309970000000 0.729747000000 0.295542000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.436600000000 1.588590000000 0.869446000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pVTZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 6 5 2
|
|
9 9 8 6 5 2
|
|
|
|
33.095900000000 16.994700000000 8.020870000000 2.889210000000 1.470710000000 0.834560000000 0.492548000000 0.195710000000 0.077043800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.304300000000 20.315900000000 9.346100000000 2.890760000000 1.658180000000 0.796709000000 0.490576000000 0.271314000000 0.125123000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.733000000000 10.642800000000 3.805310000000 1.883510000000 1.005180000000 0.547010000000 0.261261000000 0.108255000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.848600000000 5.761080000000 2.762300000000 0.995233000000 0.467361000000 0.201787000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.948900000000 12.169400000000 2.470360000000 0.869668000000 0.407657000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.317750000000 0.754653000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pVQZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 11 10 9 7 4 2
|
|
11 11 10 9 7 4 2
|
|
|
|
30.762100000000 15.650900000000 9.021460000000 3.572950000000 1.697870000000 1.001230000000 0.639745000000 0.374790000000 0.224464000000 0.118335000000 0.054149300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
28.249100000000 22.670900000000 10.699100000000 4.572320000000 2.565710000000 1.251040000000 0.822682000000 0.508651000000 0.258421000000 0.124005000000 0.065260100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.623400000000 12.518000000000 5.535520000000 3.152410000000 1.385420000000 0.809717000000 0.485789000000 0.315105000000 0.151518000000 0.074573100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
30.958100000000 13.230100000000 5.717050000000 3.139760000000 1.535560000000 0.931467000000 0.553623000000 0.316278000000 0.143710000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
41.606000000000 14.366400000000 3.826590000000 2.399350000000 1.109620000000 0.552075000000 0.270239000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.593050000000 2.347670000000 0.947108000000 0.464053000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.214020000000 1.085020000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pV5Z-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
14 13 12 10 9 6 4 2
|
|
14 13 12 10 9 6 4 2
|
|
|
|
83.645200000000 57.210900000000 34.004100000000 18.130600000000 12.240100000000 6.326190000000 3.505110000000 2.075940000000 1.229460000000 0.707706000000 0.419816000000 0.234453000000 0.133666000000 0.054692000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.056800000000 31.676900000000 17.741400000000 10.355000000000 5.615260000000 3.456790000000 2.020770000000 1.176700000000 0.751261000000 0.459689000000 0.251650000000 0.150385000000 0.078892300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.937700000000 27.704900000000 15.882900000000 7.853440000000 4.238280000000 2.254080000000 1.383430000000 0.888012000000 0.569977000000 0.311821000000 0.149493000000 0.078485900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
37.527100000000 17.604300000000 8.105280000000 4.392510000000 2.298710000000 1.236600000000 0.853585000000 0.509831000000 0.268935000000 0.125567000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
53.573700000000 19.882500000000 8.672120000000 4.178070000000 2.358970000000 1.198730000000 0.777016000000 0.409091000000 0.220902000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.991180000000 4.314850000000 2.249810000000 1.248630000000 0.655760000000 0.328721000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.328390000000 1.987540000000 1.101380000000 0.602359000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.317140000000 1.265500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
14 13 12 8 5 3
|
|
14 13 12 8 5 3
|
|
|
|
333.729463800000 48.694892430000 28.102417460000 12.528348080000 5.039826690000 2.030191740000 0.897056330000 0.448064040000 0.268749400000 1175.650000000000 600.938000000000 125.585000000000 7.448330000000 0.078672630386
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
70.337895173000 23.758197618000 8.756896024800 2.404384680100 1.602923120800 0.775291905870 0.343082107590 0.211983293770 636.242000000000 192.665000000000 45.714000000000 5.338730000000 0.091715714381
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
131.307130640000 56.494491209000 9.402034107900 3.006784159100 1.436739205400 0.740362890880 0.306058775940 296.027000000000 83.800500000000 20.284500000000 4.347640000000 0.114434210280
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
300.414000000000 111.601000000000 25.860700000000 12.175100000000 4.437740000000 1.990220000000 0.704912000000 0.309912018350
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
45.699500000000 16.503600000000 6.397240000000 3.269400000000 1.445770000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
19.943400000000 9.888640000000 5.101840000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
17 15 14 11 9 5 2
|
|
17 15 14 11 9 5 2
|
|
|
|
88.460152449000 40.086601172000 16.556201440000 6.763490364100 4.278670160200 1.680205579300 0.882118273780 0.499253779420 0.292517212370 0.157146887280 3688.130000000000 570.917000000000 151.955000000000 25.628000000000 11.279300000000 2.706710000000 0.095725454946
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.806131262000 35.437022250000 8.256888868700 0.539658365040 0.285582908580 0.154808353380 1310.810000000000 305.988000000000 112.505000000000 14.401900000000 6.119130000000 3.527380000000 1.918190000000 1.038130000000 0.103205570000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
141.000067350000 44.092417032000 10.858957210000 3.514096732500 2.022209108800 0.994250372700 0.532985344440 0.229707616730 353.150000000000 74.914700000000 15.525300000000 6.217920000000 1.605530000000 0.123135032530
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
196.323000000000 104.055000000000 53.746900000000 19.295700000000 13.115200000000 7.011220000000 3.938500000000 2.388450000000 0.952966000000 0.463495000000 0.199456477380
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
74.275100000000 33.241700000000 19.284200000000 11.851300000000 6.663100000000 3.559290000000 2.507560000000 0.857340000000 0.432336816700
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
25.395600000000 12.385000000000 5.447670000000 3.020790000000 1.546340000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.190300000000 4.438310000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
17 17 16 13 10 7 4 2
|
|
17 17 16 13 10 7 4 2
|
|
|
|
0.598816425230 0.335227789340 0.157978751000 0.072644973773 5132.980000000000 1709.730000000000 355.646000000000 176.231000000000 69.710000000000 30.067900000000 16.296400000000 9.558840000000 7.430600000000 3.633600000000 2.299640000000 1.051060000000 0.032612259295
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
53.958333083000 35.972222055000 4.199310828400 2.049385957800 1.356452318900 0.806284833610 0.473966232440 0.256958930290 0.093062566994 1592.890000000000 376.481000000000 209.908000000000 93.794900000000 17.264600000000 10.538400000000 7.505360000000 0.033704380000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
150.186905090000 39.378682936000 11.577110825000 4.965534904800 2.606797357000 1.458092573800 0.728123263760 0.418354761580 0.185459806330 900.322000000000 308.541000000000 64.031500000000 20.832300000000 8.419040000000 1.923330000000 0.099840669466
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.079214131200 0.696928851240 0.330102634050 279.678000000000 106.382000000000 48.066500000000 25.809100000000 14.501000000000 9.303690000000 4.986590000000 2.874680000000 1.975220000000 0.164729586310
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
106.527000000000 49.971100000000 15.561900000000 4.509590000000 28.919900000000 8.939790000000 2.678660000000 1.072070000000 0.578843000000 0.296085249300
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
30.387600000000 15.549200000000 9.284090000000 4.347650000000 2.742670000000 0.933659000000 0.470577305420
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.607400000000 8.857010000000 2.621980000000 4.298730000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.398320000000 4.317530000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
21 20 18 17 14 11 7 7
|
|
21 20 18 17 14 11 7 7
|
|
|
|
1853.250000000000 817.575000000000 195.574000000000 85.492700000000 43.903000000000 24.976600000000 11.261500000000 5.869040000000 3.528770000000 2.154820000000 1.254950000000 0.732481000000 0.451710000000 0.253097000000 0.137365000000 7615.890000000000 410.309000000000 32.351400000000 16.574800000000 7.961380000000 0.054692000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
650.006000000000 197.732000000000 67.216700000000 33.829200000000 17.243100000000 9.933470000000 4.759070000000 2.696870000000 1.412140000000 0.894383000000 0.531827000000 0.319241000000 0.189468000000 2301.900000000000 316.357000000000 97.768400000000 42.774700000000 22.569500000000 3.613040000000 0.078892300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
254.800000000000 73.280700000000 41.276900000000 16.637600000000 8.753400000000 5.573360000000 2.381780000000 1.489900000000 1.003710000000 0.628669000000 0.326342000000 0.158384000000 770.887000000000 159.109000000000 26.810000000000 12.014600000000 3.926330000000 0.078485900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
135.183000000000 50.232200000000 19.467600000000 8.973320000000 5.352160000000 2.360680000000 1.260650000000 0.818210000000 0.532415000000 0.282362000000 399.088000000000 213.035000000000 77.212500000000 27.834100000000 11.668900000000 3.596540000000 0.125567000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
65.176300000000 23.583500000000 10.430900000000 2.194630000000 1.226860000000 0.762543000000 0.408098000000 161.375000000000 94.151100000000 36.781500000000 13.557000000000 5.882170000000 2.876950000000 0.220902000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
54.559200000000 30.150500000000 16.808000000000 9.454520000000 5.990010000000 3.470010000000 2.017570000000 1.369900000000 0.977637000000 0.598116000000 0.328721000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
31.160100000000 17.182700000000 9.202860000000 4.476370000000 3.026890000000 1.119990000000 0.602359000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
40.625900000000 17.449800000000 5.467670000000 3.008800000000 8.158170000000 4.501140000000 1.265500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVDZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 10 9 6 6 2
|
|
10 10 9 6 6 2
|
|
|
|
24.988600000000 15.598500000000 8.928250000000 3.051200000000 1.504240000000 0.831800000000 0.377193000000 0.242623000000 5.219380000000 0.076199700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
32.025400000000 18.217600000000 8.573890000000 3.499930000000 1.486650000000 0.643838000000 0.354343000000 5.477960000000 0.978346000000 0.157685000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
36.276400000000 9.685860000000 3.629340000000 1.707580000000 0.748012000000 0.282475000000 18.744800000000 1.130170000000 0.109538000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
16.000200000000 6.419580000000 3.501150000000 1.991120000000 0.689712000000 0.295542000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
45.573600000000 17.384800000000 7.500650000000 3.563620000000 1.567880000000 0.869446000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.126900000000 5.623610000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVTZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 11 10 9 8 5 2
|
|
11 11 10 9 8 5 2
|
|
|
|
33.095900000000 16.994700000000 8.020870000000 2.889210000000 1.470710000000 0.834560000000 0.492548000000 0.195710000000 11.675300000000 4.813940000000 0.077043800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.304300000000 20.315900000000 9.346100000000 2.890760000000 1.658180000000 0.796709000000 0.490576000000 0.271314000000 13.779500000000 5.197820000000 0.125123000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.733000000000 10.642800000000 3.805310000000 1.883510000000 1.005180000000 0.547010000000 0.261261000000 19.226400000000 6.363890000000 0.108255000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.995233000000 0.467361000000 54.885700000000 20.551400000000 10.988900000000 6.307830000000 3.663210000000 2.076480000000 0.201787000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
12.169400000000 2.470360000000 0.869668000000 65.537100000000 26.253100000000 7.152090000000 4.203360000000 0.407657000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.317750000000 18.326300000000 9.099930000000 4.372890000000 0.754653000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.243300000000 4.643390000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCVQZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
14 14 13 12 10 7 5 2
|
|
14 14 13 12 10 7 5 2
|
|
|
|
30.762100000000 15.650900000000 9.021460000000 3.572950000000 1.697870000000 1.001230000000 0.639745000000 0.374790000000 0.224464000000 0.118335000000 60.463400000000 21.942100000000 5.677430000000 0.054149300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
28.249100000000 22.670900000000 10.699100000000 4.572320000000 2.565710000000 1.251040000000 0.822682000000 0.508651000000 0.258421000000 0.124005000000 35.199900000000 15.574300000000 6.994260000000 0.065260100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
34.623400000000 12.518000000000 5.535520000000 3.152410000000 1.385420000000 0.809717000000 0.485789000000 0.315105000000 0.151518000000 72.330100000000 20.818600000000 8.324280000000 0.074573100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
30.958100000000 13.230100000000 5.717050000000 3.139760000000 1.535560000000 0.931467000000 0.553623000000 0.316278000000 59.844100000000 20.176600000000 8.436020000000 0.143710000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.109620000000 0.552075000000 102.553000000000 43.840600000000 23.222900000000 13.755100000000 8.292240000000 4.308470000000 2.534560000000 0.270239000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.347670000000 0.947108000000 28.601200000000 14.577200000000 8.633840000000 4.273950000000 0.464053000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.214020000000 17.854500000000 7.737470000000 3.947330000000 1.085020000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.926050000000 4.607430000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Br:aug-cc-pwCV5Z-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
16 16 15 13 13 9 7 6
|
|
16 16 15 13 13 9 7 6
|
|
|
|
83.645200000000 57.210900000000 34.004100000000 18.130600000000 12.240100000000 6.326190000000 3.505110000000 2.075940000000 1.229460000000 0.707706000000 0.419816000000 0.234453000000 0.133666000000 122.293000000000 8.799610000000 0.054692000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
66.056800000000 31.676900000000 17.741400000000 10.355000000000 5.615260000000 3.456790000000 2.020770000000 1.176700000000 0.751261000000 0.459689000000 0.251650000000 0.150385000000 94.265700000000 45.743600000000 23.706400000000 0.078892300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.937700000000 27.704900000000 15.882900000000 7.853440000000 4.238280000000 2.254080000000 1.383430000000 0.888012000000 0.569977000000 0.311821000000 0.149493000000 96.618300000000 37.933200000000 11.168500000000 0.078485900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.604300000000 8.105280000000 4.392510000000 2.298710000000 1.236600000000 0.853585000000 0.509831000000 0.268935000000 95.977600000000 45.825300000000 25.280300000000 11.945200000000 0.125567000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
53.573700000000 19.882500000000 8.672120000000 4.178070000000 2.358970000000 1.198730000000 0.777016000000 0.409091000000 95.967600000000 32.637100000000 13.131000000000 6.019360000000 0.220902000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.314850000000 2.249810000000 1.248630000000 0.655760000000 38.351100000000 17.837700000000 9.991250000000 6.522460000000 0.328721000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.328390000000 1.987540000000 1.101380000000 24.244000000000 14.070500000000 7.135030000000 0.602359000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.317140000000 20.082300000000 6.925240000000 3.851920000000 5.435240000000 1.265500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 4 3
|
|
10 9 8 6 4
|
|
|
|
95.835650780000 42.833781010000 17.752314900000 7.673560660000 5.184861610000 2.336381140000 0.698832490000 0.408126780000 0.199222960000 0.099148570000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.716582770000 32.322864190000 9.098488550000 4.110649890000 1.840145480000 1.167603560000 0.636399760000 0.322656190000 0.090252800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
125.682082770000 43.692042360000 11.116667440000 3.816319330000 1.546885600000 0.868739000000 0.564526030000 0.230875820000
|
|
|
|
-0.064917820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.148036900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
103.326853180000 13.290523870000 3.194725970000 1.721839300000 0.843067550000 0.391939270000
|
|
|
|
-0.532396290000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283585000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.418442500000
|
|
0.000000000000 0.000000000000 0.000000000000 0.243651820000
|
|
|
|
27.217594490000 8.759307260000 3.468968960000 0.890306480000
|
|
|
|
1.648088520000 0.000000000000 0.000000000000
|
|
0.691842780000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 4 3
|
|
10 9 8 6 4
|
|
|
|
95.835650780000 42.833781010000 17.752314900000 7.673560660000 5.184861610000 2.336381140000 0.698832490000 0.408126780000 0.199222960000 0.099148570000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.716582770000 32.322864190000 9.098488550000 4.110649890000 1.840145480000 1.167603560000 0.636399760000 0.322656190000 0.090252800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
125.682082770000 43.692042360000 11.116667440000 3.816319330000 1.546885600000 0.868739000000 0.564526030000 0.230875820000
|
|
|
|
-0.064917820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.148036900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
103.326853180000 13.290523870000 3.194725970000 1.721839300000 0.843067550000 0.391939270000
|
|
|
|
-0.532396290000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283585000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.418442500000
|
|
0.000000000000 0.000000000000 0.000000000000 0.243651820000
|
|
|
|
27.217594490000 8.759307260000 3.468968960000 0.890306480000
|
|
|
|
1.648088520000 0.000000000000 0.000000000000
|
|
0.691842780000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 8 5 4 1
|
|
10 9 8 6 4 1
|
|
|
|
95.835650780000 42.833781010000 17.752314900000 7.673560660000 5.184861610000 2.336381140000 0.698832490000 0.408126780000 0.199222960000 0.099148570000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.716582770000 32.322864190000 9.098488550000 4.110649890000 1.840145480000 1.167603560000 0.636399760000 0.322656190000 0.090252800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
125.682082770000 43.692042360000 11.116667440000 3.816319330000 1.546885600000 0.868739000000 0.564526030000 0.230875820000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
103.326853180000 13.290523870000 3.194725970000 1.721839300000 0.843067550000 0.391939270000
|
|
|
|
-0.532396290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283585000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.217594490000 8.759307260000 3.468968960000 0.890306480000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.355387580000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
10 9 8 5 4 1
|
|
10 9 8 6 4 1
|
|
|
|
95.835650780000 42.833781010000 17.752314900000 7.673560660000 5.184861610000 2.336381140000 0.698832490000 0.408126780000 0.199222960000 0.099148570000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.716582770000 32.322864190000 9.098488550000 4.110649890000 1.840145480000 1.167603560000 0.636399760000 0.322656190000 0.090252800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
125.682082770000 43.692042360000 11.116667440000 3.816319330000 1.546885600000 0.868739000000 0.564526030000 0.230875820000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
103.326853180000 13.290523870000 3.194725970000 1.721839300000 0.843067550000 0.391939270000
|
|
|
|
-0.532396290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283585000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.217594490000 8.759307260000 3.468968960000 0.890306480000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.355387580000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 11 9 7 5 1
|
|
13 12 11 9 7 5 1
|
|
|
|
4153.290000000000 103.926000000000 66.719300000000 38.146800000000 23.551500000000 16.067400000000 11.438000000000 5.325990000000 1.969720000000 1.181850000000 0.750938000000 0.298654000000 0.163806000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
365.137000000000 236.653000000000 83.136200000000 35.196200000000 24.971100000000 12.094900000000 5.643700000000 3.704030000000 1.353390000000 0.860271000000 0.525021000000 0.283414000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
446.812000000000 131.103000000000 58.628600000000 26.198600000000 14.310700000000 6.300600000000 4.040900000000 1.470930000000 0.935221000000 0.432255000000 0.193392000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.094000000000 31.391100000000 16.262900000000 6.952300000000 4.353050000000 2.114250000000 1.149070000000 0.701239000000 0.398111000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
48.124300000000 17.713400000000 7.790950000000 3.817280000000 1.947940000000 1.068560000000 0.544696000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
29.135500000000 16.489100000000 7.327860000000 2.591930000000 0.942194000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.202120000000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 11 9 7 5 1
|
|
13 12 11 9 7 5 1
|
|
|
|
4153.290000000000 103.926000000000 66.719300000000 38.146800000000 23.551500000000 16.067400000000 11.438000000000 5.325990000000 1.969720000000 1.181850000000 0.750938000000 0.298654000000 0.163806000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
365.137000000000 236.653000000000 83.136200000000 35.196200000000 24.971100000000 12.094900000000 5.643700000000 3.704030000000 1.353390000000 0.860271000000 0.525021000000 0.283414000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
446.812000000000 131.103000000000 58.628600000000 26.198600000000 14.310700000000 6.300600000000 4.040900000000 1.470930000000 0.935221000000 0.432255000000 0.193392000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.094000000000 31.391100000000 16.262900000000 6.952300000000 4.353050000000 2.114250000000 1.149070000000 0.701239000000 0.398111000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
48.124300000000 17.713400000000 7.790950000000 3.817280000000 1.947940000000 1.068560000000 0.544696000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
29.135500000000 16.489100000000 7.327860000000 2.591930000000 0.942194000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.202120000000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 10 8 5 3
|
|
11 10 9 7 4
|
|
|
|
95.835650780000 42.833781010000 17.752314900000 7.673560660000 5.184861610000 2.336381140000 0.698832490000 0.408126780000 0.199222960000 0.099148570000 0.050041800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.716582770000 32.322864190000 9.098488550000 4.110649890000 1.840145480000 1.167603560000 0.636399760000 0.322656190000 0.090252800000 0.064256200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
125.682082770000 43.692042360000 11.116667440000 3.816319330000 1.546885600000 0.868739000000 0.564526030000 0.230875820000 0.107182000000
|
|
|
|
-0.064917820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.148036900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
103.326853180000 13.290523870000 3.194725970000 1.721839300000 0.843067550000 0.391939270000 0.218288000000
|
|
|
|
-0.532396290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283585000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.418442500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.243651820000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.217594490000 8.759307260000 3.468968960000 0.890306480000
|
|
|
|
1.648088520000 0.000000000000 0.000000000000
|
|
0.691842780000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 9 6 4 1
|
|
11 10 9 7 4 1
|
|
|
|
95.835650780000 42.833781010000 17.752314900000 7.673560660000 5.184861610000 2.336381140000 0.698832490000 0.408126780000 0.199222960000 0.099148570000 0.050509400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.716582770000 32.322864190000 9.098488550000 4.110649890000 1.840145480000 1.167603560000 0.636399760000 0.322656190000 0.090252800000 0.069175000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
125.682082770000 43.692042360000 11.116667440000 3.816319330000 1.546885600000 0.868739000000 0.564526030000 0.230875820000 0.091609000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
103.326853180000 13.290523870000 3.194725970000 1.721839300000 0.843067550000 0.391939270000 0.159811000000
|
|
|
|
-0.532396290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283585000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.217594490000 8.759307260000 3.468968960000 0.890306480000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.355387580000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 9 6 4 1
|
|
11 10 9 7 4 1
|
|
|
|
95.835650780000 42.833781010000 17.752314900000 7.673560660000 5.184861610000 2.336381140000 0.698832490000 0.408126780000 0.199222960000 0.099148570000 0.050509400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
51.716582770000 32.322864190000 9.098488550000 4.110649890000 1.840145480000 1.167603560000 0.636399760000 0.322656190000 0.090252800000 0.069175000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
125.682082770000 43.692042360000 11.116667440000 3.816319330000 1.546885600000 0.868739000000 0.564526030000 0.230875820000 0.091609000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
103.326853180000 13.290523870000 3.194725970000 1.721839300000 0.843067550000 0.391939270000 0.159811000000
|
|
|
|
-0.532396290000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.283585000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
27.217594490000 8.759307260000 3.468968960000 0.890306480000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.355387580000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
14 13 12 10 7 5 1
|
|
14 13 12 10 7 5 1
|
|
|
|
4153.290000000000 103.926000000000 66.719300000000 38.146800000000 23.551500000000 16.067400000000 11.438000000000 5.325990000000 1.969720000000 1.181850000000 0.750938000000 0.298654000000 0.163806000000 0.057937900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
365.137000000000 236.653000000000 83.136200000000 35.196200000000 24.971100000000 12.094900000000 5.643700000000 3.704030000000 1.353390000000 0.860271000000 0.525021000000 0.283414000000 0.121398000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
446.812000000000 131.103000000000 58.628600000000 26.198600000000 14.310700000000 6.300600000000 4.040900000000 1.470930000000 0.935221000000 0.432255000000 0.193392000000 0.087307100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
102.094000000000 31.391100000000 16.262900000000 6.952300000000 4.353050000000 2.114250000000 1.149070000000 0.701239000000 0.398111000000 0.158808000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
48.124300000000 17.713400000000 7.790950000000 3.817280000000 1.947940000000 1.068560000000 0.544696000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
29.135500000000 16.489100000000 7.327860000000 2.591930000000 0.942194000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.202120000000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
14 13 11 9
|
|
16 14 12 10
|
|
|
|
40743.582695999998 8836.999294300000 2867.842801500000 1125.870257700000 492.270941450000 211.315699810000 97.796262706000 51.175594329000 26.507732538000 14.479718966000 6.698757894700 3.377728654400 1.827264864700 0.852357473520 0.406875688060 0.185758408430
|
|
|
|
0.082819206326 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330244769640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.809997909290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4686.841473500000 1415.244684700000 570.463855950000 256.292640070000 114.337396950000 58.454469691000 31.140957959000 16.114624344000 8.645899099300 4.602331011000 2.337653982600 1.002697327900 0.561016625780 0.290777851730
|
|
|
|
0.224606732920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.881611147070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.796978842300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
974.144464520000 323.934377940000 139.235204010000 67.820638062000 35.194133286000 18.142069670000 9.354979542900 4.873331073600 2.433686542400 1.095088454000 0.524516671400 0.237586464000
|
|
|
|
0.227002179660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.006606500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
273.516486760000 103.486779660000 46.828517033000 22.091170407000 11.306677893000 5.850921389300 3.003020584600 1.359919373800 0.702142386710 0.353800736710
|
|
|
|
0.434284355710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.504012099800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
14 13 11 9 4
|
|
16 14 12 10 7
|
|
|
|
40743.582695999998 8836.999294300000 2867.842801500000 1125.870257700000 492.270941450000 211.315699810000 97.796262706000 51.175594329000 26.507732538000 14.479718966000 6.698757894700 3.377728654400 1.827264864700 0.852357473520 0.406875688060 0.185758408430
|
|
|
|
0.082819206326 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330244769640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.809997909290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4686.841473500000 1415.244684700000 570.463855950000 256.292640070000 114.337396950000 58.454469691000 31.140957959000 16.114624344000 8.645899099300 4.602331011000 2.337653982600 1.002697327900 0.561016625780 0.290777851730
|
|
|
|
0.224606732920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.881611147070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.796978842300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
974.144464520000 323.934377940000 139.235204010000 67.820638062000 35.194133286000 18.142069670000 9.354979542900 4.873331073600 2.433686542400 1.095088454000 0.524516671400 0.237586464000
|
|
|
|
0.227002179660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.006606500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
273.516486760000 103.486779660000 46.828517033000 22.091170407000 11.306677893000 5.850921389300 3.003020584600 1.359919373800 0.702142386710 0.353800736710
|
|
|
|
0.434284355710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.504012099800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
80.344196776000 30.619883456000 13.816587528000 6.620649027300 3.184112778700 1.250867407300 0.704318956710
|
|
|
|
0.667225466880 0.000000000000 0.000000000000 0.000000000000
|
|
2.066881098200 0.000000000000 0.000000000000 0.000000000000
|
|
2.351019901000 0.000000000000 0.000000000000 0.000000000000
|
|
1.199735499400 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
14 13 11 9 4 1
|
|
16 14 12 10 7 1
|
|
|
|
40743.582695999998 8836.999294300000 2867.842801500000 1125.870257700000 492.270941450000 211.315699810000 97.796262706000 51.175594329000 26.507732538000 14.479718966000 6.698757894700 3.377728654400 1.827264864700 0.852357473520 0.406875688060 0.185758408430
|
|
|
|
0.082819206326 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330244769640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.809997909290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4686.841473500000 1415.244684700000 570.463855950000 256.292640070000 114.337396950000 58.454469691000 31.140957959000 16.114624344000 8.645899099300 4.602331011000 2.337653982600 1.002697327900 0.561016625780 0.290777851730
|
|
|
|
0.224606732920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.881611147070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.796978842300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
974.144464520000 323.934377940000 139.235204010000 67.820638062000 35.194133286000 18.142069670000 9.354979542900 4.873331073600 2.433686542400 1.095088454000 0.524516671400 0.237586464000
|
|
|
|
0.227002179660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.006606500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
273.516486760000 103.486779660000 46.828517033000 22.091170407000 11.306677893000 5.850921389300 3.003020584600 1.359919373800 0.521773500000 0.276543500000
|
|
|
|
0.434284355710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.504012099800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
80.344196776000 30.619883456000 13.816587528000 6.620649027300 3.184112778700 1.250867407300 0.439343500000
|
|
|
|
0.667225466880 0.000000000000 0.000000000000 0.000000000000
|
|
2.066881098200 0.000000000000 0.000000000000 0.000000000000
|
|
2.351019901000 0.000000000000 0.000000000000 0.000000000000
|
|
1.199735499400 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.747743500000
|
|
|
|
1.000000000000
|
|
|
|
Br:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
14 13 11 10 5 2 1
|
|
16 14 12 11 8 2 1
|
|
|
|
40743.582695999998 8836.999294300000 2867.842801500000 1125.870257700000 492.270941450000 211.315699810000 97.796262706000 51.175594329000 26.507732538000 14.479718966000 6.698757894700 3.377728654400 1.827264864700 0.852357473520 0.406875688060 0.185758408430
|
|
|
|
0.082819206326 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330244769640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.809997909290 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4686.841473500000 1415.244684700000 570.463855950000 256.292640070000 114.337396950000 58.454469691000 31.140957959000 16.114624344000 8.645899099300 4.602331011000 2.337653982600 1.002697327900 0.561016625780 0.290777851730
|
|
|
|
0.224606732920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.881611147070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.796978842300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
974.144464520000 323.934377940000 139.235204010000 67.820638062000 35.194133286000 18.142069670000 9.354979542900 4.873331073600 2.433686542400 1.095088454000 0.524516671400 0.237586464000
|
|
|
|
0.227002179660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.006606500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
273.516486760000 103.486779660000 46.828517033000 22.091170407000 11.306677893000 5.850921389300 3.003020584600 1.359919373800 0.925597000000 0.442610000000 0.237657000000
|
|
|
|
0.434284355710 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.504012099800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
80.344196776000 30.619883456000 13.816587528000 6.620649027300 3.184112778700 1.250867407300 0.340657000000 0.581157000000
|
|
|
|
0.667225466880 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.066881098200 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.351019901000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.199735499400 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.524657000000 1.062457000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.904957000000
|
|
|
|
1.000000000000
|
|
|
|
Br:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
17 13 12 9 6 3
|
|
20 14 13 10 7 3
|
|
|
|
18095.306650999999 8408.841805399999 4014.768513900000 1967.734254800000 989.106218100000 509.376962500000 268.450696600000 144.606194300000 79.512228000000 44.564895700000 25.422121000000 14.736715700000 8.666304800000 5.161222100000 3.107186500000 1.887393900000 1.154516300000 0.709780000000 0.437687800000 0.270174900000
|
|
|
|
0.145062905200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.057914268600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.412299430200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.482316985400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.756955874900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3076.100366300000 1316.038916100000 577.112255600000 258.987909400000 118.734033500000 55.506313200000 26.407304600000 12.758945400000 6.246898100000 3.092312700000 1.544004000000 0.775727300000 0.391196800000 0.197526100000
|
|
|
|
0.165169136400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.368721035500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.914748027800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
826.570903300000 298.354500600000 133.246634700000 63.670862400000 29.183414800000 13.061101800000 6.429000300000 3.105967300000 1.519499600000 0.750742900000 0.373568300000 0.186686300000 0.093428100000
|
|
|
|
0.261852774200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.965107830600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
313.252570100000 120.080711000000 55.096696300000 27.041381900000 13.017646500000 6.280999100000 2.880246400000 1.385371000000 0.737292300000 0.364922700000
|
|
|
|
0.226938183800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.973909164500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
112.137412100000 42.959550200000 18.858800200000 8.579437000000 3.927492500000 1.624022000000 0.761551000000
|
|
|
|
0.197559646400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.980290868100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.434702700000 3.144900900000 1.048300300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Br:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 3 2 1
|
|
19 5 5 3 1
|
|
|
|
181929.690739999991 21782.506235000001 7843.239172400000 2608.027177700000 1564.969646500000 920.570354500000 552.396338000000 191.140590700000 108.048442600000 64.835418300000 38.138480300000 22.434399500000 13.196705200000 7.918799100000 4.658117000000 2.633152300000 0.557718000000 0.315268300000 0.185451900000
|
|
|
|
0.970382000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
3.134181900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
11.044380100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
24.691677800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
12.312394800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
24.628439800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
16.266864600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-3.186594300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
5.179761200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
25.841969100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
15.577103000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-9.195377600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -1.304840500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 8.573887000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 9.292835200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.561736800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.860052100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.259600400000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.072146300000
|
|
|
|
8.448185400000 3.081288100000 1.153677800000 0.438947800000 0.167915800000
|
|
|
|
0.013469000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.038977700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.050045300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.008797000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.006247300000
|
|
|
|
8.793362900000 3.559826600000 1.486651400000 0.632848400000 0.271141500000
|
|
|
|
-0.019441100000 0.000000000000 0.000000000000
|
|
0.020120400000 0.000000000000 0.000000000000
|
|
-0.015826700000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.010389600000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.013798800000
|
|
|
|
3.468185800000 0.870800700000 0.218642700000
|
|
|
|
-0.002957600000 0.000000000000
|
|
0.012409400000 0.000000000000
|
|
0.000000000000 0.000493600000
|
|
|
|
1.107857500000
|
|
|
|
-0.002725100000
|
|
|
|
Br:LANL2DZ-ECP-28
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 28 LMAX =3
|
|
f-ul
|
|
-28.000000000000 1 213.614396900000
|
|
-134.926885200000 2 41.058538000000
|
|
-41.927191300000 2 8.708653000000
|
|
-5.933642000000 2 2.607466100000
|
|
s-ul
|
|
3.000000000000 0 54.198068200000
|
|
27.343064200000 1 32.905355800000
|
|
118.802884700000 2 13.674489000000
|
|
43.435487600000 2 3.034115200000
|
|
p-ul
|
|
5.000000000000 0 54.256334000000
|
|
25.050425200000 1 26.009559300000
|
|
92.615746300000 2 28.201299500000
|
|
95.824901600000 2 9.434106100000
|
|
26.268498300000 2 2.532176400000
|
|
d-ul
|
|
3.000000000000 0 87.632872100000
|
|
22.553355700000 1 61.737337700000
|
|
178.124198800000 2 32.438510400000
|
|
76.992416200000 2 8.753719900000
|
|
9.481827000000 2 1.663318900000
|
|
*
|
|
|
|
Br:MCDHF-ECP-10
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 10 LMAX =4
|
|
g-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
49.962834000000 2 70.024257000000
|
|
370.014205000000 2 31.178412000000
|
|
10.241439000000 2 7.156593000000
|
|
p-ul
|
|
99.112244000000 2 46.773471000000
|
|
198.253046000000 2 46.184120000000
|
|
28.261740000000 2 21.713858000000
|
|
56.623366000000 2 20.941792000000
|
|
d-ul
|
|
-18.605853000000 2 50.698839000000
|
|
-27.923280000000 2 50.644764000000
|
|
-0.379693000000 2 15.447509000000
|
|
-0.780583000000 2 15.500259000000
|
|
0.035968000000 2 2.800391000000
|
|
0.094397000000 2 1.077480000000
|
|
f-ul
|
|
-1.091269000000 2 14.465606000000
|
|
-2.887691000000 2 21.234065000000
|
|
*
|
|
|