mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2791 lines
309 KiB
Plaintext
Executable File
2791 lines
309 KiB
Plaintext
Executable File
Ag:cc-pVDZ-PP
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Peterson's correlation consistent ECP basis set
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4
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0 1 2 3
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4 4 3 1
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8 7 6 1
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180.075000000000 21.898700000000 13.867000000000 6.142630000000 1.438140000000 0.648382000000 0.128882000000 0.045738000000
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0.000849000000 -0.000203000000 -0.000862000000 0.000000000000
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-0.065450000000 0.015723000000 0.052546000000 0.000000000000
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0.297765000000 -0.079229000000 -0.208100000000 0.000000000000
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-0.753121000000 0.222634000000 0.524972000000 0.000000000000
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0.881175000000 -0.349196000000 -1.270173000000 0.000000000000
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0.435176000000 -0.255978000000 0.539373000000 0.000000000000
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0.014738000000 0.548666000000 1.653391000000 0.000000000000
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-0.001399000000 0.618103000000 -1.583975000000 1.000000000000
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11.875100000000 8.002450000000 2.017660000000 0.954230000000 0.423118000000 0.135885000000 0.045401000000
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0.116248000000 -0.028284000000 -0.052857000000 0.000000000000
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-0.307286000000 0.078347000000 0.147039000000 0.000000000000
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0.515736000000 -0.156741000000 -0.312973000000 0.000000000000
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0.503104000000 -0.188625000000 -0.370828000000 0.000000000000
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0.142095000000 0.063565000000 0.423629000000 0.000000000000
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0.005153000000 0.581778000000 0.753655000000 0.000000000000
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0.000104000000 0.499911000000 0.070870000000 1.000000000000
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26.432000000000 11.034500000000 2.737870000000 1.195750000000 0.482042000000 0.172908000000
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0.003479000000 -0.004733000000 0.000000000000
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-0.013848000000 0.019070000000 0.000000000000
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0.254599000000 -0.433298000000 0.000000000000
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0.449849000000 -0.444568000000 0.000000000000
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0.375738000000 0.491442000000 0.000000000000
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0.145879000000 0.572866000000 1.000000000000
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1.329900000000
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1.000000000000
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Ag:cc-pVTZ-PP
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Peterson's correlation consistent ECP basis set
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5
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0 1 2 3 4
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5 5 4 2 1
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10 9 8 2 1
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222.645000000000 20.172500000000 12.719700000000 8.002110000000 5.020530000000 1.520850000000 0.694920000000 0.172933000000 0.081897000000 0.035190000000
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0.000700000000 -0.000208000000 -0.000250000000 -0.000714000000 0.000000000000
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-0.079809000000 0.022805000000 0.021025000000 0.072655000000 0.000000000000
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0.458979000000 -0.137325000000 -0.168251000000 -0.469660000000 0.000000000000
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-0.521826000000 0.173085000000 0.144200000000 0.584551000000 0.000000000000
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-0.407544000000 0.105755000000 0.413911000000 0.566356000000 0.000000000000
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0.841458000000 -0.314063000000 -1.173940000000 -3.222243000000 0.000000000000
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0.495648000000 -0.298534000000 0.187181000000 3.150263000000 0.000000000000
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0.027660000000 0.231324000000 1.711685000000 -0.151725000000 0.000000000000
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-0.008643000000 0.596911000000 -0.535055000000 -1.992131000000 0.000000000000
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0.003501000000 0.344848000000 -0.892169000000 1.574057000000 1.000000000000
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22.049000000000 13.835600000000 7.629940000000 2.103720000000 1.062620000000 0.519383000000 0.205199000000 0.082979000000 0.033144000000
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-0.005886000000 0.000594000000 0.002235000000 0.008729000000 0.000000000000
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0.076357000000 -0.017080000000 -0.038363000000 -0.082809000000 0.000000000000
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-0.266172000000 0.067941000000 0.145419000000 0.286590000000 0.000000000000
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0.462201000000 -0.142720000000 -0.327847000000 -0.876086000000 0.000000000000
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0.489495000000 -0.168393000000 -0.381744000000 -0.344367000000 0.000000000000
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0.200089000000 -0.032960000000 0.252455000000 1.533453000000 0.000000000000
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0.019345000000 0.326740000000 0.691513000000 -0.233054000000 0.000000000000
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-0.000717000000 0.558054000000 0.276311000000 -0.747173000000 0.000000000000
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0.000396000000 0.265281000000 0.009280000000 0.001045000000 1.000000000000
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73.266500000000 18.772900000000 10.923700000000 3.001970000000 1.471770000000 0.684764000000 0.300397000000 0.120155000000
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0.000451000000 -0.000606000000 0.000489000000 0.000000000000
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0.005984000000 -0.007586000000 0.015517000000 0.000000000000
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-0.018968000000 0.024638000000 -0.047056000000 0.000000000000
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0.192386000000 -0.313569000000 0.656919000000 0.000000000000
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0.372172000000 -0.500030000000 0.223826000000 0.000000000000
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0.372188000000 0.121139000000 -1.106817000000 0.000000000000
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0.230066000000 0.594685000000 0.165720000000 0.000000000000
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0.064242000000 0.304917000000 0.711367000000 1.000000000000
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2.543100000000 0.738100000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.575100000000
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1.000000000000
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Ag:cc-pVQZ-PP
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Peterson's correlation consistent ECP basis set
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6
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0 1 2 3 4 5
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6 6 5 3 2 1
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14 11 10 3 2 1
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8123.140000000000 1213.350000000000 268.339000000000 37.794900000000 23.556900000000 14.688700000000 6.855010000000 4.150100000000 1.967080000000 1.055580000000 0.535691000000 0.171434000000 0.075123000000 0.032714000000
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0.000015000000 -0.000005000000 -0.000009000000 -0.000016000000 -0.000026000000 0.000000000000
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0.000110000000 -0.000032000000 -0.000075000000 -0.000111000000 -0.000144000000 0.000000000000
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0.000420000000 -0.000135000000 -0.000215000000 -0.000443000000 -0.000824000000 0.000000000000
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0.013181000000 -0.003314000000 -0.009878000000 -0.011138000000 -0.008301000000 0.000000000000
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-0.104575000000 0.027905000000 0.068930000000 0.091175000000 0.103993000000 0.000000000000
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0.328244000000 -0.092907000000 -0.209532000000 -0.306992000000 -0.423589000000 0.000000000000
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-0.536054000000 0.169718000000 0.400321000000 0.562812000000 0.879996000000 0.000000000000
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-0.331265000000 0.087488000000 0.112140000000 0.528144000000 1.177179000000 0.000000000000
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0.522093000000 -0.180273000000 -0.320331000000 -1.664622000000 -6.545494000000 0.000000000000
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0.676954000000 -0.298718000000 -1.200944000000 -1.298179000000 6.975185000000 0.000000000000
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0.229853000000 -0.176682000000 0.792034000000 3.281119000000 -1.669340000000 0.000000000000
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0.009998000000 0.294986000000 1.325718000000 -1.182120000000 -2.947257000000 0.000000000000
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0.000004000000 0.609896000000 -0.396851000000 -1.268848000000 4.180947000000 0.000000000000
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0.001249000000 0.287386000000 -0.860490000000 1.398189000000 -2.057800000000 1.000000000000
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99.533900000000 24.392600000000 15.269100000000 7.389500000000 2.189140000000 1.164130000000 0.613660000000 0.306608000000 0.136346000000 0.060937000000 0.026968000000
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0.000293000000 -0.000046000000 -0.000139000000 -0.000356000000 -0.000065000000 0.000000000000
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-0.008643000000 0.001465000000 0.003975000000 0.009412000000 -0.004478000000 0.000000000000
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0.062631000000 -0.014363000000 -0.032178000000 -0.064485000000 0.083441000000 0.000000000000
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-0.254679000000 0.066126000000 0.141902000000 0.278905000000 -0.475338000000 0.000000000000
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0.415337000000 -0.130534000000 -0.301397000000 -0.835418000000 2.559272000000 0.000000000000
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0.471295000000 -0.150693000000 -0.349607000000 -0.439573000000 -2.490494000000 0.000000000000
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0.239981000000 -0.088800000000 0.007887000000 1.147917000000 -0.696526000000 0.000000000000
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0.045913000000 0.144016000000 0.544803000000 0.566338000000 1.969918000000 0.000000000000
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0.002641000000 0.427063000000 0.505724000000 -0.818388000000 -0.436467000000 0.000000000000
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0.000426000000 0.456588000000 0.098227000000 -0.303424000000 -0.579401000000 0.000000000000
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-0.000036000000 0.147875000000 0.005190000000 -0.003964000000 0.018422000000 1.000000000000
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94.286600000000 26.050400000000 8.533210000000 4.139300000000 2.367600000000 1.293430000000 0.685469000000 0.351150000000 0.172277000000 0.078895000000
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0.000275000000 -0.000386000000 -0.000464000000 -0.000207000000 0.000000000000
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0.002460000000 -0.003049000000 -0.004397000000 -0.011261000000 0.000000000000
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-0.024032000000 0.031265000000 0.047513000000 0.129719000000 0.000000000000
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0.063843000000 -0.092953000000 -0.152355000000 -0.628898000000 0.000000000000
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0.224768000000 -0.382595000000 -0.726561000000 -0.875807000000 0.000000000000
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0.319544000000 -0.367070000000 0.085851000000 1.884266000000 0.000000000000
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0.306053000000 0.110082000000 0.931295000000 -0.201696000000 0.000000000000
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0.213157000000 0.459889000000 0.099239000000 -1.247016000000 0.000000000000
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0.095739000000 0.371549000000 -0.632634000000 0.510128000000 0.000000000000
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0.017308000000 0.099359000000 -0.279108000000 0.450459000000 1.000000000000
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4.194200000000 1.425300000000 0.484400000000
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1.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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2.530500000000 0.906700000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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1.742300000000
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1.000000000000
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Ag:cc-pV5Z-PP
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Peterson's correlation consistent ECP basis set
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7
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0 1 2 3 4 5 6
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7 7 6 4 3 2 1
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16 13 11 4 3 2 1
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25508.099999999999 3866.300000000000 865.795000000000 233.779000000000 37.271200000000 23.232100000000 14.481800000000 7.330150000000 4.547360000000 2.008050000000 1.126620000000 0.587906000000 0.229165000000 0.119353000000 0.057427000000 0.027447000000
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0.000004000000 -0.000001000000 -0.000002000000 -0.000004000000 0.000004000000 0.000017000000 0.000000000000
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0.000028000000 -0.000009000000 -0.000017000000 -0.000030000000 0.000050000000 -0.000019000000 0.000000000000
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0.000135000000 -0.000039000000 -0.000082000000 -0.000127000000 0.000123000000 0.000945000000 0.000000000000
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0.000416000000 -0.000134000000 -0.000254000000 -0.000485000000 0.000933000000 -0.001680000000 0.000000000000
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0.012721000000 -0.003232000000 -0.006986000000 -0.008796000000 0.000269000000 0.152409000000 0.000000000000
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-0.106086000000 0.028599000000 0.058742000000 0.084437000000 -0.065002000000 -0.775953000000 0.000000000000
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0.347857000000 -0.099338000000 -0.201647000000 -0.309769000000 0.334926000000 1.930351000000 0.000000000000
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-0.449872000000 0.144028000000 0.298821000000 0.410692000000 -0.319433000000 -4.233983000000 0.000000000000
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-0.420307000000 0.116040000000 0.244288000000 0.706917000000 -1.829621000000 2.606728000000 0.000000000000
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0.449332000000 -0.159284000000 -0.377337000000 -1.623091000000 6.617340000000 7.225522000000 0.000000000000
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0.673692000000 -0.279696000000 -0.963945000000 -1.367039000000 -5.714492000000 -14.619484000000 0.000000000000
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0.282016000000 -0.208849000000 0.300240000000 2.887590000000 -0.695527000000 11.598387000000 0.000000000000
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0.019583000000 0.087620000000 1.247029000000 0.373969000000 4.659830000000 -5.317928000000 0.000000000000
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-0.002210000000 0.431762000000 0.251693000000 -2.099207000000 -3.080535000000 0.098835000000 0.000000000000
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0.002720000000 0.504082000000 -0.512371000000 0.081173000000 -0.914099000000 3.188739000000 0.000000000000
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0.000177000000 0.164578000000 -0.647269000000 1.000100000000 1.329253000000 -1.849181000000 1.000000000000
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260.371000000000 41.877000000000 26.081800000000 16.299900000000 7.332120000000 3.611530000000 2.257740000000 1.195630000000 0.617307000000 0.288214000000 0.133871000000 0.060667000000 0.026987000000
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0.000069000000 -0.000021000000 -0.000043000000 -0.000076000000 0.000122000000 -0.000250000000 0.000000000000
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0.002208000000 -0.000416000000 -0.000886000000 -0.001520000000 0.002038000000 0.029044000000 0.000000000000
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-0.014713000000 0.003105000000 0.006539000000 0.011304000000 -0.016856000000 -0.132838000000 0.000000000000
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0.061500000000 -0.014915000000 -0.031078000000 -0.054903000000 0.087065000000 0.346019000000 0.000000000000
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-0.248609000000 0.066809000000 0.138824000000 0.253140000000 -0.443614000000 -1.538330000000 0.000000000000
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-0.011861000000 -0.002686000000 0.007397000000 0.079390000000 -0.095422000000 3.696601000000 0.000000000000
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0.401054000000 -0.116718000000 -0.286686000000 -0.874895000000 2.416067000000 -0.981519000000 0.000000000000
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0.485490000000 -0.164748000000 -0.379685000000 -0.497610000000 -1.991194000000 -4.038405000000 0.000000000000
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0.254863000000 -0.079876000000 0.046333000000 1.244805000000 -1.068206000000 4.661510000000 0.000000000000
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0.043867000000 0.149580000000 0.549395000000 0.500856000000 2.240182000000 -2.083080000000 0.000000000000
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0.000424000000 0.419820000000 0.468801000000 -0.843829000000 -0.692527000000 -0.365286000000 0.000000000000
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0.001076000000 0.451204000000 0.101200000000 -0.268359000000 -0.504303000000 0.875932000000 0.000000000000
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-0.000208000000 0.147497000000 0.003281000000 -0.009498000000 -0.006336000000 -0.042016000000 1.000000000000
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210.151000000000 63.221300000000 22.194700000000 9.163780000000 3.692650000000 2.172470000000 1.215040000000 0.654531000000 0.339610000000 0.168438000000 0.077839000000
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0.000052000000 -0.000066000000 -0.000137000000 -0.000415000000 0.000352000000 0.000000000000
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0.000434000000 -0.000596000000 -0.000470000000 0.000629000000 0.000775000000 0.000000000000
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0.002978000000 -0.003755000000 -0.006756000000 -0.017847000000 0.018582000000 0.000000000000
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-0.021036000000 0.027751000000 0.047109000000 0.116280000000 -0.172950000000 0.000000000000
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|
0.089473000000 -0.138293000000 -0.259053000000 -0.845704000000 2.335718000000 0.000000000000
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0.231114000000 -0.384408000000 -0.688627000000 -0.589572000000 -2.817218000000 0.000000000000
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0.311417000000 -0.328291000000 0.253061000000 2.065232000000 -0.133766000000 0.000000000000
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0.293939000000 0.144615000000 0.853067000000 -0.610917000000 2.521064000000 0.000000000000
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0.203371000000 0.458485000000 0.065237000000 -1.051182000000 -1.979192000000 0.000000000000
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|
0.090988000000 0.356267000000 -0.629683000000 0.525363000000 0.071955000000 0.000000000000
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0.016390000000 0.094398000000 -0.264624000000 0.415570000000 0.660214000000 1.000000000000
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6.865300000000 2.613000000000 0.994500000000 0.378500000000
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1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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3.408200000000 1.457300000000 0.623200000000
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1.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 1.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 1.000000000000
|
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2.833200000000 1.081400000000
|
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|
|
1.000000000000 0.000000000000
|
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0.000000000000 1.000000000000
|
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|
|
2.264000000000
|
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|
|
1.000000000000
|
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|
|
Ag:aug-cc-pVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 4 2
|
|
9 8 7 2
|
|
|
|
180.075000000000 21.898700000000 13.867000000000 6.142630000000 1.438140000000 0.648382000000 0.128882000000 0.045738000000 0.016200000000
|
|
|
|
0.000849000000 -0.000203000000 -0.000862000000 0.000000000000 0.000000000000
|
|
-0.065450000000 0.015723000000 0.052546000000 0.000000000000 0.000000000000
|
|
0.297765000000 -0.079229000000 -0.208100000000 0.000000000000 0.000000000000
|
|
-0.753121000000 0.222634000000 0.524972000000 0.000000000000 0.000000000000
|
|
0.881175000000 -0.349196000000 -1.270173000000 0.000000000000 0.000000000000
|
|
0.435176000000 -0.255978000000 0.539373000000 0.000000000000 0.000000000000
|
|
0.014738000000 0.548666000000 1.653391000000 0.000000000000 0.000000000000
|
|
-0.001399000000 0.618103000000 -1.583975000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.875100000000 8.002450000000 2.017660000000 0.954230000000 0.423118000000 0.135885000000 0.045401000000 0.015200000000
|
|
|
|
0.116248000000 -0.028284000000 -0.052857000000 0.000000000000 0.000000000000
|
|
-0.307286000000 0.078347000000 0.147039000000 0.000000000000 0.000000000000
|
|
0.515736000000 -0.156741000000 -0.312973000000 0.000000000000 0.000000000000
|
|
0.503104000000 -0.188625000000 -0.370828000000 0.000000000000 0.000000000000
|
|
0.142095000000 0.063565000000 0.423629000000 0.000000000000 0.000000000000
|
|
0.005153000000 0.581778000000 0.753655000000 0.000000000000 0.000000000000
|
|
0.000104000000 0.499911000000 0.070870000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26.432000000000 11.034500000000 2.737870000000 1.195750000000 0.482042000000 0.172908000000 0.062000000000
|
|
|
|
0.003479000000 -0.004733000000 0.000000000000 0.000000000000
|
|
-0.013848000000 0.019070000000 0.000000000000 0.000000000000
|
|
0.254599000000 -0.433298000000 0.000000000000 0.000000000000
|
|
0.449849000000 -0.444568000000 0.000000000000 0.000000000000
|
|
0.375738000000 0.491442000000 0.000000000000 0.000000000000
|
|
0.145879000000 0.572866000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
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|
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1.329900000000 0.444900000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 6 5 3 2
|
|
11 10 9 3 2
|
|
|
|
222.645000000000 20.172500000000 12.719700000000 8.002110000000 5.020530000000 1.520850000000 0.694920000000 0.172933000000 0.081897000000 0.035190000000 0.015100000000
|
|
|
|
0.000700000000 -0.000208000000 -0.000250000000 -0.000714000000 0.000000000000 0.000000000000
|
|
-0.079809000000 0.022805000000 0.021025000000 0.072655000000 0.000000000000 0.000000000000
|
|
0.458979000000 -0.137325000000 -0.168251000000 -0.469660000000 0.000000000000 0.000000000000
|
|
-0.521826000000 0.173085000000 0.144200000000 0.584551000000 0.000000000000 0.000000000000
|
|
-0.407544000000 0.105755000000 0.413911000000 0.566356000000 0.000000000000 0.000000000000
|
|
0.841458000000 -0.314063000000 -1.173940000000 -3.222243000000 0.000000000000 0.000000000000
|
|
0.495648000000 -0.298534000000 0.187181000000 3.150263000000 0.000000000000 0.000000000000
|
|
0.027660000000 0.231324000000 1.711685000000 -0.151725000000 0.000000000000 0.000000000000
|
|
-0.008643000000 0.596911000000 -0.535055000000 -1.992131000000 0.000000000000 0.000000000000
|
|
0.003501000000 0.344848000000 -0.892169000000 1.574057000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
22.049000000000 13.835600000000 7.629940000000 2.103720000000 1.062620000000 0.519383000000 0.205199000000 0.082979000000 0.033144000000 0.013200000000
|
|
|
|
-0.005886000000 0.000594000000 0.002235000000 0.008729000000 0.000000000000 0.000000000000
|
|
0.076357000000 -0.017080000000 -0.038363000000 -0.082809000000 0.000000000000 0.000000000000
|
|
-0.266172000000 0.067941000000 0.145419000000 0.286590000000 0.000000000000 0.000000000000
|
|
0.462201000000 -0.142720000000 -0.327847000000 -0.876086000000 0.000000000000 0.000000000000
|
|
0.489495000000 -0.168393000000 -0.381744000000 -0.344367000000 0.000000000000 0.000000000000
|
|
0.200089000000 -0.032960000000 0.252455000000 1.533453000000 0.000000000000 0.000000000000
|
|
0.019345000000 0.326740000000 0.691513000000 -0.233054000000 0.000000000000 0.000000000000
|
|
-0.000717000000 0.558054000000 0.276311000000 -0.747173000000 0.000000000000 0.000000000000
|
|
0.000396000000 0.265281000000 0.009280000000 0.001045000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
73.266500000000 18.772900000000 10.923700000000 3.001970000000 1.471770000000 0.684764000000 0.300397000000 0.120155000000 0.048100000000
|
|
|
|
0.000451000000 -0.000606000000 0.000489000000 0.000000000000 0.000000000000
|
|
0.005984000000 -0.007586000000 0.015517000000 0.000000000000 0.000000000000
|
|
-0.018968000000 0.024638000000 -0.047056000000 0.000000000000 0.000000000000
|
|
0.192386000000 -0.313569000000 0.656919000000 0.000000000000 0.000000000000
|
|
0.372172000000 -0.500030000000 0.223826000000 0.000000000000 0.000000000000
|
|
0.372188000000 0.121139000000 -1.106817000000 0.000000000000 0.000000000000
|
|
0.230066000000 0.594685000000 0.165720000000 0.000000000000 0.000000000000
|
|
0.064242000000 0.304917000000 0.711367000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.543100000000 0.738100000000 0.288900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.575100000000 0.709000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 7 6 4 3 2
|
|
15 12 11 4 3 2
|
|
|
|
8123.140000000000 1213.350000000000 268.339000000000 37.794900000000 23.556900000000 14.688700000000 6.855010000000 4.150100000000 1.967080000000 1.055580000000 0.535691000000 0.171434000000 0.075123000000 0.032714000000 0.014200000000
|
|
|
|
0.000015000000 -0.000005000000 -0.000009000000 -0.000016000000 -0.000026000000 0.000000000000 0.000000000000
|
|
0.000110000000 -0.000032000000 -0.000075000000 -0.000111000000 -0.000144000000 0.000000000000 0.000000000000
|
|
0.000420000000 -0.000135000000 -0.000215000000 -0.000443000000 -0.000824000000 0.000000000000 0.000000000000
|
|
0.013181000000 -0.003314000000 -0.009878000000 -0.011138000000 -0.008301000000 0.000000000000 0.000000000000
|
|
-0.104575000000 0.027905000000 0.068930000000 0.091175000000 0.103993000000 0.000000000000 0.000000000000
|
|
0.328244000000 -0.092907000000 -0.209532000000 -0.306992000000 -0.423589000000 0.000000000000 0.000000000000
|
|
-0.536054000000 0.169718000000 0.400321000000 0.562812000000 0.879996000000 0.000000000000 0.000000000000
|
|
-0.331265000000 0.087488000000 0.112140000000 0.528144000000 1.177179000000 0.000000000000 0.000000000000
|
|
0.522093000000 -0.180273000000 -0.320331000000 -1.664622000000 -6.545494000000 0.000000000000 0.000000000000
|
|
0.676954000000 -0.298718000000 -1.200944000000 -1.298179000000 6.975185000000 0.000000000000 0.000000000000
|
|
0.229853000000 -0.176682000000 0.792034000000 3.281119000000 -1.669340000000 0.000000000000 0.000000000000
|
|
0.009998000000 0.294986000000 1.325718000000 -1.182120000000 -2.947257000000 0.000000000000 0.000000000000
|
|
0.000004000000 0.609896000000 -0.396851000000 -1.268848000000 4.180947000000 0.000000000000 0.000000000000
|
|
0.001249000000 0.287386000000 -0.860490000000 1.398189000000 -2.057800000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
99.533900000000 24.392600000000 15.269100000000 7.389500000000 2.189140000000 1.164130000000 0.613660000000 0.306608000000 0.136346000000 0.060937000000 0.026968000000 0.011900000000
|
|
|
|
0.000293000000 -0.000046000000 -0.000139000000 -0.000356000000 -0.000065000000 0.000000000000 0.000000000000
|
|
-0.008643000000 0.001465000000 0.003975000000 0.009412000000 -0.004478000000 0.000000000000 0.000000000000
|
|
0.062631000000 -0.014363000000 -0.032178000000 -0.064485000000 0.083441000000 0.000000000000 0.000000000000
|
|
-0.254679000000 0.066126000000 0.141902000000 0.278905000000 -0.475338000000 0.000000000000 0.000000000000
|
|
0.415337000000 -0.130534000000 -0.301397000000 -0.835418000000 2.559272000000 0.000000000000 0.000000000000
|
|
0.471295000000 -0.150693000000 -0.349607000000 -0.439573000000 -2.490494000000 0.000000000000 0.000000000000
|
|
0.239981000000 -0.088800000000 0.007887000000 1.147917000000 -0.696526000000 0.000000000000 0.000000000000
|
|
0.045913000000 0.144016000000 0.544803000000 0.566338000000 1.969918000000 0.000000000000 0.000000000000
|
|
0.002641000000 0.427063000000 0.505724000000 -0.818388000000 -0.436467000000 0.000000000000 0.000000000000
|
|
0.000426000000 0.456588000000 0.098227000000 -0.303424000000 -0.579401000000 0.000000000000 0.000000000000
|
|
-0.000036000000 0.147875000000 0.005190000000 -0.003964000000 0.018422000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
94.286600000000 26.050400000000 8.533210000000 4.139300000000 2.367600000000 1.293430000000 0.685469000000 0.351150000000 0.172277000000 0.078895000000 0.036100000000
|
|
|
|
0.000275000000 -0.000386000000 -0.000464000000 -0.000207000000 0.000000000000 0.000000000000
|
|
0.002460000000 -0.003049000000 -0.004397000000 -0.011261000000 0.000000000000 0.000000000000
|
|
-0.024032000000 0.031265000000 0.047513000000 0.129719000000 0.000000000000 0.000000000000
|
|
0.063843000000 -0.092953000000 -0.152355000000 -0.628898000000 0.000000000000 0.000000000000
|
|
0.224768000000 -0.382595000000 -0.726561000000 -0.875807000000 0.000000000000 0.000000000000
|
|
0.319544000000 -0.367070000000 0.085851000000 1.884266000000 0.000000000000 0.000000000000
|
|
0.306053000000 0.110082000000 0.931295000000 -0.201696000000 0.000000000000 0.000000000000
|
|
0.213157000000 0.459889000000 0.099239000000 -1.247016000000 0.000000000000 0.000000000000
|
|
0.095739000000 0.371549000000 -0.632634000000 0.510128000000 0.000000000000 0.000000000000
|
|
0.017308000000 0.099359000000 -0.279108000000 0.450459000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.194200000000 1.425300000000 0.484400000000 0.179200000000
|
|
|
|
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
|
|
|
|
2.530500000000 0.906700000000 0.402100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.742300000000 0.820700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 8 7 5 4 3 2
|
|
17 14 12 5 4 3 2
|
|
|
|
25508.099999999999 3866.300000000000 865.795000000000 233.779000000000 37.271200000000 23.232100000000 14.481800000000 7.330150000000 4.547360000000 2.008050000000 1.126620000000 0.587906000000 0.229165000000 0.119353000000 0.057427000000 0.027447000000 0.013100000000
|
|
|
|
0.000004000000 -0.000001000000 -0.000002000000 -0.000004000000 0.000004000000 0.000017000000 0.000000000000 0.000000000000
|
|
0.000028000000 -0.000009000000 -0.000017000000 -0.000030000000 0.000050000000 -0.000019000000 0.000000000000 0.000000000000
|
|
0.000135000000 -0.000039000000 -0.000082000000 -0.000127000000 0.000123000000 0.000945000000 0.000000000000 0.000000000000
|
|
0.000416000000 -0.000134000000 -0.000254000000 -0.000485000000 0.000933000000 -0.001680000000 0.000000000000 0.000000000000
|
|
0.012721000000 -0.003232000000 -0.006986000000 -0.008796000000 0.000269000000 0.152409000000 0.000000000000 0.000000000000
|
|
-0.106086000000 0.028599000000 0.058742000000 0.084437000000 -0.065002000000 -0.775953000000 0.000000000000 0.000000000000
|
|
0.347857000000 -0.099338000000 -0.201647000000 -0.309769000000 0.334926000000 1.930351000000 0.000000000000 0.000000000000
|
|
-0.449872000000 0.144028000000 0.298821000000 0.410692000000 -0.319433000000 -4.233983000000 0.000000000000 0.000000000000
|
|
-0.420307000000 0.116040000000 0.244288000000 0.706917000000 -1.829621000000 2.606728000000 0.000000000000 0.000000000000
|
|
0.449332000000 -0.159284000000 -0.377337000000 -1.623091000000 6.617340000000 7.225522000000 0.000000000000 0.000000000000
|
|
0.673692000000 -0.279696000000 -0.963945000000 -1.367039000000 -5.714492000000 -14.619484000000 0.000000000000 0.000000000000
|
|
0.282016000000 -0.208849000000 0.300240000000 2.887590000000 -0.695527000000 11.598387000000 0.000000000000 0.000000000000
|
|
0.019583000000 0.087620000000 1.247029000000 0.373969000000 4.659830000000 -5.317928000000 0.000000000000 0.000000000000
|
|
-0.002210000000 0.431762000000 0.251693000000 -2.099207000000 -3.080535000000 0.098835000000 0.000000000000 0.000000000000
|
|
0.002720000000 0.504082000000 -0.512371000000 0.081173000000 -0.914099000000 3.188739000000 0.000000000000 0.000000000000
|
|
0.000177000000 0.164578000000 -0.647269000000 1.000100000000 1.329253000000 -1.849181000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
260.371000000000 41.877000000000 26.081800000000 16.299900000000 7.332120000000 3.611530000000 2.257740000000 1.195630000000 0.617307000000 0.288214000000 0.133871000000 0.060667000000 0.026987000000 0.012000000000
|
|
|
|
0.000069000000 -0.000021000000 -0.000043000000 -0.000076000000 0.000122000000 -0.000250000000 0.000000000000 0.000000000000
|
|
0.002208000000 -0.000416000000 -0.000886000000 -0.001520000000 0.002038000000 0.029044000000 0.000000000000 0.000000000000
|
|
-0.014713000000 0.003105000000 0.006539000000 0.011304000000 -0.016856000000 -0.132838000000 0.000000000000 0.000000000000
|
|
0.061500000000 -0.014915000000 -0.031078000000 -0.054903000000 0.087065000000 0.346019000000 0.000000000000 0.000000000000
|
|
-0.248609000000 0.066809000000 0.138824000000 0.253140000000 -0.443614000000 -1.538330000000 0.000000000000 0.000000000000
|
|
-0.011861000000 -0.002686000000 0.007397000000 0.079390000000 -0.095422000000 3.696601000000 0.000000000000 0.000000000000
|
|
0.401054000000 -0.116718000000 -0.286686000000 -0.874895000000 2.416067000000 -0.981519000000 0.000000000000 0.000000000000
|
|
0.485490000000 -0.164748000000 -0.379685000000 -0.497610000000 -1.991194000000 -4.038405000000 0.000000000000 0.000000000000
|
|
0.254863000000 -0.079876000000 0.046333000000 1.244805000000 -1.068206000000 4.661510000000 0.000000000000 0.000000000000
|
|
0.043867000000 0.149580000000 0.549395000000 0.500856000000 2.240182000000 -2.083080000000 0.000000000000 0.000000000000
|
|
0.000424000000 0.419820000000 0.468801000000 -0.843829000000 -0.692527000000 -0.365286000000 0.000000000000 0.000000000000
|
|
0.001076000000 0.451204000000 0.101200000000 -0.268359000000 -0.504303000000 0.875932000000 0.000000000000 0.000000000000
|
|
-0.000208000000 0.147497000000 0.003281000000 -0.009498000000 -0.006336000000 -0.042016000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
210.151000000000 63.221300000000 22.194700000000 9.163780000000 3.692650000000 2.172470000000 1.215040000000 0.654531000000 0.339610000000 0.168438000000 0.077839000000 0.036000000000
|
|
|
|
0.000052000000 -0.000066000000 -0.000137000000 -0.000415000000 0.000352000000 0.000000000000 0.000000000000
|
|
0.000434000000 -0.000596000000 -0.000470000000 0.000629000000 0.000775000000 0.000000000000 0.000000000000
|
|
0.002978000000 -0.003755000000 -0.006756000000 -0.017847000000 0.018582000000 0.000000000000 0.000000000000
|
|
-0.021036000000 0.027751000000 0.047109000000 0.116280000000 -0.172950000000 0.000000000000 0.000000000000
|
|
0.089473000000 -0.138293000000 -0.259053000000 -0.845704000000 2.335718000000 0.000000000000 0.000000000000
|
|
0.231114000000 -0.384408000000 -0.688627000000 -0.589572000000 -2.817218000000 0.000000000000 0.000000000000
|
|
0.311417000000 -0.328291000000 0.253061000000 2.065232000000 -0.133766000000 0.000000000000 0.000000000000
|
|
0.293939000000 0.144615000000 0.853067000000 -0.610917000000 2.521064000000 0.000000000000 0.000000000000
|
|
0.203371000000 0.458485000000 0.065237000000 -1.051182000000 -1.979192000000 0.000000000000 0.000000000000
|
|
0.090988000000 0.356267000000 -0.629683000000 0.525363000000 0.071955000000 0.000000000000 0.000000000000
|
|
0.016390000000 0.094398000000 -0.264624000000 0.415570000000 0.660214000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.865300000000 2.613000000000 0.994500000000 0.378500000000 0.144800000000
|
|
|
|
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
|
|
|
|
3.408200000000 1.457300000000 0.623200000000 0.259600000000
|
|
|
|
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
|
|
|
|
2.833200000000 1.081400000000 0.475800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.264000000000 1.208200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pwCVDZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 5 3
|
|
10 9 8 3
|
|
|
|
180.075000000000 21.898700000000 13.867000000000 6.142630000000 2.398500000000 1.438140000000 0.648382000000 0.128882000000 0.045738000000 0.016200000000
|
|
|
|
0.000000000000 0.000849000000 -0.000203000000 0.000000000000 -0.000862000000 0.000000000000
|
|
0.000000000000 -0.065450000000 0.015723000000 0.000000000000 0.052546000000 0.000000000000
|
|
0.000000000000 0.297765000000 -0.079229000000 0.000000000000 -0.208100000000 0.000000000000
|
|
0.000000000000 -0.753121000000 0.222634000000 0.000000000000 0.524972000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.881175000000 -0.349196000000 0.000000000000 -1.270173000000 0.000000000000
|
|
0.000000000000 0.435176000000 -0.255978000000 0.000000000000 0.539373000000 0.000000000000
|
|
0.000000000000 0.014738000000 0.548666000000 0.000000000000 1.653391000000 0.000000000000
|
|
0.000000000000 -0.001399000000 0.618103000000 1.000000000000 -1.583975000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.875100000000 8.002450000000 2.585200000000 2.017660000000 0.954230000000 0.423118000000 0.135885000000 0.045401000000 0.015200000000
|
|
|
|
0.000000000000 0.116248000000 -0.052857000000 -0.028284000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.307286000000 0.147039000000 0.078347000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.515736000000 -0.312973000000 -0.156741000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.503104000000 -0.370828000000 -0.188625000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.142095000000 0.423629000000 0.063565000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.005153000000 0.753655000000 0.581778000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000104000000 0.070870000000 0.499911000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
26.432000000000 11.034500000000 2.836500000000 2.737870000000 1.195750000000 0.482042000000 0.172908000000 0.062000000000
|
|
|
|
0.000000000000 0.003479000000 -0.004733000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.013848000000 0.019070000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.254599000000 -0.433298000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.449849000000 -0.444568000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.375738000000 0.491442000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.145879000000 0.572866000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.975100000000 1.329900000000 0.444900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pwCVTZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 7 4 3
|
|
13 12 11 4 3
|
|
|
|
222.645000000000 20.172500000000 12.719700000000 8.002110000000 5.020530000000 2.225200000000 1.520850000000 1.396900000000 0.694920000000 0.172933000000 0.081897000000 0.035190000000 0.015100000000
|
|
|
|
0.000000000000 0.000000000000 0.000700000000 -0.000208000000 -0.000714000000 -0.000250000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.079809000000 0.022805000000 0.072655000000 0.021025000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.458979000000 -0.137325000000 -0.469660000000 -0.168251000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.521826000000 0.173085000000 0.584551000000 0.144200000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.407544000000 0.105755000000 0.566356000000 0.413911000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.841458000000 -0.314063000000 -3.222243000000 -1.173940000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.495648000000 -0.298534000000 3.150263000000 0.187181000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.027660000000 0.231324000000 -0.151725000000 1.711685000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.008643000000 0.596911000000 -1.992131000000 -0.535055000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003501000000 0.344848000000 1.574057000000 -0.892169000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
22.049000000000 13.835600000000 7.629940000000 3.535900000000 2.103720000000 1.240200000000 1.062620000000 0.519383000000 0.205199000000 0.082979000000 0.033144000000 0.013200000000
|
|
|
|
0.000000000000 0.000000000000 -0.005886000000 0.002235000000 0.008729000000 0.000594000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.076357000000 -0.038363000000 -0.082809000000 -0.017080000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.266172000000 0.145419000000 0.286590000000 0.067941000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.462201000000 -0.327847000000 -0.876086000000 -0.142720000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.489495000000 -0.381744000000 -0.344367000000 -0.168393000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.200089000000 0.252455000000 1.533453000000 -0.032960000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.019345000000 0.691513000000 -0.233054000000 0.326740000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000717000000 0.276311000000 -0.747173000000 0.558054000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000396000000 0.009280000000 0.001045000000 0.265281000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
73.266500000000 18.772900000000 10.923700000000 4.452400000000 3.001970000000 1.574800000000 1.471770000000 0.684764000000 0.300397000000 0.120155000000 0.048100000000
|
|
|
|
0.000000000000 0.000000000000 0.000451000000 -0.000606000000 0.000489000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.005984000000 -0.007586000000 0.015517000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.018968000000 0.024638000000 -0.047056000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.192386000000 -0.313569000000 0.656919000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.372172000000 -0.500030000000 0.223826000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.372188000000 0.121139000000 -1.106817000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.230066000000 0.594685000000 0.165720000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.064242000000 0.304917000000 0.711367000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.869800000000 1.885700000000 0.738100000000 0.288900000000
|
|
|
|
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
|
|
|
|
3.499000000000 1.575100000000 0.709000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pwCVQZ-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 8 5 4 3
|
|
17 14 13 5 4 3
|
|
|
|
8123.140000000000 1213.350000000000 268.339000000000 37.794900000000 23.556900000000 14.688700000000 6.855010000000 4.150100000000 2.561300000000 1.967080000000 1.603700000000 1.055580000000 0.535691000000 0.171434000000 0.075123000000 0.032714000000 0.014200000000
|
|
|
|
0.000000000000 0.000000000000 0.000015000000 -0.000005000000 -0.000009000000 -0.000016000000 -0.000026000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000110000000 -0.000032000000 -0.000075000000 -0.000111000000 -0.000144000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000420000000 -0.000135000000 -0.000215000000 -0.000443000000 -0.000824000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.013181000000 -0.003314000000 -0.009878000000 -0.011138000000 -0.008301000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.104575000000 0.027905000000 0.068930000000 0.091175000000 0.103993000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.328244000000 -0.092907000000 -0.209532000000 -0.306992000000 -0.423589000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.536054000000 0.169718000000 0.400321000000 0.562812000000 0.879996000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.331265000000 0.087488000000 0.112140000000 0.528144000000 1.177179000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.522093000000 -0.180273000000 -0.320331000000 -1.664622000000 -6.545494000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.676954000000 -0.298718000000 -1.200944000000 -1.298179000000 6.975185000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.229853000000 -0.176682000000 0.792034000000 3.281119000000 -1.669340000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.009998000000 0.294986000000 1.325718000000 -1.182120000000 -2.947257000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000004000000 0.609896000000 -0.396851000000 -1.268848000000 4.180947000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001249000000 0.287386000000 -0.860490000000 1.398189000000 -2.057800000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
99.533900000000 24.392600000000 15.269100000000 7.389500000000 3.238900000000 2.189140000000 2.024700000000 1.164130000000 0.613660000000 0.306608000000 0.136346000000 0.060937000000 0.026968000000 0.011900000000
|
|
|
|
0.000000000000 0.000000000000 0.000293000000 -0.000139000000 -0.000065000000 -0.000356000000 -0.000046000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.008643000000 0.003975000000 -0.004478000000 0.009412000000 0.001465000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.062631000000 -0.032178000000 0.083441000000 -0.064485000000 -0.014363000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.254679000000 0.141902000000 -0.475338000000 0.278905000000 0.066126000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.415337000000 -0.301397000000 2.559272000000 -0.835418000000 -0.130534000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.471295000000 -0.349607000000 -2.490494000000 -0.439573000000 -0.150693000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.239981000000 0.007887000000 -0.696526000000 1.147917000000 -0.088800000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.045913000000 0.544803000000 1.969918000000 0.566338000000 0.144016000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002641000000 0.505724000000 -0.436467000000 -0.818388000000 0.427063000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000426000000 0.098227000000 -0.579401000000 -0.303424000000 0.456588000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000036000000 0.005190000000 0.018422000000 -0.003964000000 0.147875000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
94.286600000000 26.050400000000 8.533210000000 5.088000000000 4.139300000000 2.367600000000 2.055400000000 1.293430000000 0.685469000000 0.351150000000 0.172277000000 0.078895000000 0.036100000000
|
|
|
|
0.000000000000 0.000000000000 0.000275000000 -0.000386000000 -0.000464000000 -0.000207000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002460000000 -0.003049000000 -0.004397000000 -0.011261000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.024032000000 0.031265000000 0.047513000000 0.129719000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.063843000000 -0.092953000000 -0.152355000000 -0.628898000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.224768000000 -0.382595000000 -0.726561000000 -0.875807000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.319544000000 -0.367070000000 0.085851000000 1.884266000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.306053000000 0.110082000000 0.931295000000 -0.201696000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.213157000000 0.459889000000 0.099239000000 -1.247016000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.095739000000 0.371549000000 -0.632634000000 0.510128000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.017308000000 0.099359000000 -0.279108000000 0.450459000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.883500000000 3.002200000000 1.309400000000 0.484400000000 0.179200000000
|
|
|
|
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
|
|
|
|
3.886500000000 2.044600000000 0.906700000000 0.402100000000
|
|
|
|
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
|
|
|
|
3.698600000000 1.742300000000 0.820700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pwCV5Z-PP
|
|
Peterson's correlation consistent ECP basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 10 9 6 5 4 3
|
|
19 16 14 6 5 4 3
|
|
|
|
25508.099999999999 3866.300000000000 865.795000000000 233.779000000000 37.271200000000 23.232100000000 14.481800000000 7.330150000000 4.547360000000 2.008050000000 1.664900000000 1.126620000000 1.041500000000 0.587906000000 0.229165000000 0.119353000000 0.057427000000 0.027447000000 0.013100000000
|
|
|
|
0.000000000000 0.000000000000 0.000004000000 -0.000001000000 0.000004000000 -0.000002000000 -0.000004000000 0.000017000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000028000000 -0.000009000000 0.000050000000 -0.000017000000 -0.000030000000 -0.000019000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000135000000 -0.000039000000 0.000123000000 -0.000082000000 -0.000127000000 0.000945000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000416000000 -0.000134000000 0.000933000000 -0.000254000000 -0.000485000000 -0.001680000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.012721000000 -0.003232000000 0.000269000000 -0.006986000000 -0.008796000000 0.152409000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.106086000000 0.028599000000 -0.065002000000 0.058742000000 0.084437000000 -0.775953000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.347857000000 -0.099338000000 0.334926000000 -0.201647000000 -0.309769000000 1.930351000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.449872000000 0.144028000000 -0.319433000000 0.298821000000 0.410692000000 -4.233983000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.420307000000 0.116040000000 -1.829621000000 0.244288000000 0.706917000000 2.606728000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.449332000000 -0.159284000000 6.617340000000 -0.377337000000 -1.623091000000 7.225522000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.673692000000 -0.279696000000 -5.714492000000 -0.963945000000 -1.367039000000 -14.619484000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.282016000000 -0.208849000000 -0.695527000000 0.300240000000 2.887590000000 11.598387000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.019583000000 0.087620000000 4.659830000000 1.247029000000 0.373969000000 -5.317928000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.002210000000 0.431762000000 -3.080535000000 0.251693000000 -2.099207000000 0.098835000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002720000000 0.504082000000 -0.914099000000 -0.512371000000 0.081173000000 3.188739000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000177000000 0.164578000000 1.329253000000 -0.647269000000 1.000100000000 -1.849181000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
260.371000000000 41.877000000000 26.081800000000 16.299900000000 7.332120000000 3.845700000000 3.611530000000 2.408600000000 2.257740000000 1.195630000000 0.617307000000 0.288214000000 0.133871000000 0.060667000000 0.026987000000 0.012000000000
|
|
|
|
0.000000000000 0.000000000000 0.000069000000 -0.000043000000 -0.000250000000 -0.000076000000 0.000122000000 -0.000021000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002208000000 -0.000886000000 0.029044000000 -0.001520000000 0.002038000000 -0.000416000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.014713000000 0.006539000000 -0.132838000000 0.011304000000 -0.016856000000 0.003105000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.061500000000 -0.031078000000 0.346019000000 -0.054903000000 0.087065000000 -0.014915000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.248609000000 0.138824000000 -1.538330000000 0.253140000000 -0.443614000000 0.066809000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.011861000000 0.007397000000 3.696601000000 0.079390000000 -0.095422000000 -0.002686000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.401054000000 -0.286686000000 -0.981519000000 -0.874895000000 2.416067000000 -0.116718000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.485490000000 -0.379685000000 -4.038405000000 -0.497610000000 -1.991194000000 -0.164748000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.254863000000 0.046333000000 4.661510000000 1.244805000000 -1.068206000000 -0.079876000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.043867000000 0.549395000000 -2.083080000000 0.500856000000 2.240182000000 0.149580000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000424000000 0.468801000000 -0.365286000000 -0.843829000000 -0.692527000000 0.419820000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001076000000 0.101200000000 0.875932000000 -0.268359000000 -0.504303000000 0.451204000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000208000000 0.003281000000 -0.042016000000 -0.009498000000 -0.006336000000 0.147497000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
210.151000000000 63.221300000000 22.194700000000 9.163780000000 5.375600000000 3.692650000000 2.480200000000 2.172470000000 1.215040000000 0.654531000000 0.339610000000 0.168438000000 0.077839000000 0.036000000000
|
|
|
|
0.000000000000 0.000000000000 0.000052000000 -0.000066000000 -0.000415000000 -0.000137000000 0.000352000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000434000000 -0.000596000000 0.000629000000 -0.000470000000 0.000775000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.002978000000 -0.003755000000 -0.017847000000 -0.006756000000 0.018582000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.021036000000 0.027751000000 0.116280000000 0.047109000000 -0.172950000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.089473000000 -0.138293000000 -0.845704000000 -0.259053000000 2.335718000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.231114000000 -0.384408000000 -0.589572000000 -0.688627000000 -2.817218000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.311417000000 -0.328291000000 2.065232000000 0.253061000000 -0.133766000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.293939000000 0.144615000000 -0.610917000000 0.853067000000 2.521064000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.203371000000 0.458485000000 -1.051182000000 0.065237000000 -1.979192000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.090988000000 0.356267000000 0.525363000000 -0.629683000000 0.071955000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.016390000000 0.094398000000 0.415570000000 -0.264624000000 0.660214000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.076200000000 4.648100000000 2.144100000000 0.989100000000 0.378500000000 0.144800000000
|
|
|
|
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
|
|
|
|
4.440600000000 2.577300000000 1.495800000000 0.623200000000 0.259600000000
|
|
|
|
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
|
|
|
|
4.324700000000 2.457700000000 1.081400000000 0.475800000000
|
|
|
|
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
|
|
|
|
4.242300000000 2.264000000000 1.208200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 3 2
|
|
7 6 5
|
|
|
|
9.088442000000 7.540731000000 2.794005000000 1.491813584900 0.635791594450 0.103684141610 0.037460004363
|
|
|
|
-1.980891879700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.755451334700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.227154083810 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
|
|
|
|
4.451240000000 3.675263000000 1.261062090500 0.542124774980 0.202216170260 0.041200000000
|
|
|
|
-0.993521037710 0.000000000000 0.000000000000
|
|
1.050052523700 0.000000000000 0.000000000000
|
|
0.647475325370 0.000000000000 0.000000000000
|
|
0.256215507230 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.795667229200 2.892651023800 1.247427320300 0.493138176710 0.172850326030
|
|
|
|
-0.017042912377 0.000000000000
|
|
0.234461548030 0.000000000000
|
|
0.447658775330 0.000000000000
|
|
0.390649545600 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 3 2 1
|
|
7 6 5 1
|
|
|
|
9.088442000000 7.540731000000 2.794005000000 1.491813584900 0.635791594450 0.103684141610 0.037460004363
|
|
|
|
-1.980891879700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.755451334700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.227154083810 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
|
|
|
|
4.451240000000 3.675263000000 1.261062090500 0.542124774980 0.202216170260 0.041200000000
|
|
|
|
-0.993521037710 0.000000000000 0.000000000000
|
|
1.050052523700 0.000000000000 0.000000000000
|
|
0.647475325370 0.000000000000 0.000000000000
|
|
0.256215507230 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.795667229200 2.892651023800 1.247427320300 0.493138176710 0.172850326030
|
|
|
|
-0.017042912377 0.000000000000
|
|
0.234461548030 0.000000000000
|
|
0.447658775330 0.000000000000
|
|
0.390649545600 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.397110000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
7 7 6 1
|
|
|
|
19.000000000000 15.428199933000 6.055350726800 1.416236893500 0.617586358580 0.104741974310 0.037685106264
|
|
|
|
-0.166001041410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356650959180 0.000000000000 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
|
|
|
|
13.188180180000 7.795278913800 2.035157191200 0.980939148420 0.444511799580 0.130000000000 0.041200000000
|
|
|
|
0.066928737147 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247352354090 0.000000000000 0.000000000000 0.000000000000
|
|
0.491542802160 0.000000000000 0.000000000000 0.000000000000
|
|
0.497416090060 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
|
|
|
|
25.784397351000 11.396636755000 2.734558136100 1.187358360500 0.473169105660 0.167460179860
|
|
|
|
0.003564506308 0.000000000000 0.000000000000
|
|
-0.012984262784 0.000000000000 0.000000000000
|
|
0.241088265480 0.000000000000 0.000000000000
|
|
0.424123307440 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.397110000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
7 7 6 2 1
|
|
|
|
19.000000000000 15.428199933000 6.055350726800 1.416236893500 0.617586358580 0.104741974310 0.037685106264
|
|
|
|
-0.166001041410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356650959180 0.000000000000 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
|
|
|
|
13.188180180000 7.795278913800 2.035157191200 0.980939148420 0.444511799580 0.130000000000 0.041200000000
|
|
|
|
0.066928737147 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247352354090 0.000000000000 0.000000000000 0.000000000000
|
|
0.491542802160 0.000000000000 0.000000000000 0.000000000000
|
|
0.497416090060 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
|
|
|
|
25.784397351000 11.396636755000 2.734558136100 1.187358360500 0.473169105660 0.167460179860
|
|
|
|
0.003564506308 0.000000000000 0.000000000000
|
|
-0.012984262784 0.000000000000 0.000000000000
|
|
0.241088265480 0.000000000000 0.000000000000
|
|
0.424123307440 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.510030000000 0.711420000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.561900000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 7 3 1
|
|
|
|
256.508983810000 19.000000000000 14.129749737000 9.484059976800 5.581268289700 1.476375329900 0.661845843350 0.153821717420 0.079534248689 0.032408624506
|
|
|
|
0.000732151281 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.147069837740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.479148817970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.269308017050 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
13.350389537000 7.716330246700 2.086453521900 1.057780573300 0.525644276570 0.236949088950 0.066457980332 0.021864839286
|
|
|
|
0.062479151672 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.243986881750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.454397584150 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.476074853400 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
|
|
|
|
32.147961274000 9.032372530700 3.167354085400 1.551938113500 0.713102840000 0.307497415510 0.120943042100
|
|
|
|
0.003456467709 0.000000000000 0.000000000000 0.000000000000
|
|
-0.028135297216 0.000000000000 0.000000000000 0.000000000000
|
|
0.269994860250 0.000000000000 0.000000000000 0.000000000000
|
|
0.576667677720 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
|
|
|
|
4.163110000000 1.397110000000 0.468860000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.561900000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 7 4 2
|
|
|
|
256.508983810000 19.000000000000 14.129749737000 9.484059976800 5.581268289700 1.476375329900 0.661845843350 0.153821717420 0.079534248689 0.032408624506
|
|
|
|
0.000732151281 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.147069837740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.479148817970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.269308017050 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
13.350389537000 7.716330246700 2.086453521900 1.057780573300 0.525644276570 0.236949088950 0.066457980332 0.021864839286
|
|
|
|
0.062479151672 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.243986881750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.454397584150 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.476074853400 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
|
|
|
|
32.147961274000 9.032372530700 3.167354085400 1.551938113500 0.713102840000 0.307497415510 0.120943042100
|
|
|
|
0.003456467709 0.000000000000 0.000000000000 0.000000000000
|
|
-0.028135297216 0.000000000000 0.000000000000 0.000000000000
|
|
0.269994860250 0.000000000000 0.000000000000 0.000000000000
|
|
0.576667677720 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
|
|
|
|
4.163110000000 1.397110000000 0.468860000000 0.157350000000
|
|
|
|
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
|
|
|
|
2.589600000000 0.911350000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 2 1
|
|
7 7 5 1
|
|
|
|
9.088442000000 7.540731000000 2.794005000000 1.491813584900 0.635791594450 0.103684141610 0.037460004363
|
|
|
|
-1.980891879700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.755451334700 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.227154083810 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
|
|
|
|
4.451240000000 3.675263000000 1.261062090500 0.542124774980 0.202216170260 0.041200000000 0.091300000000
|
|
|
|
-0.993521037710 0.000000000000 0.000000000000 0.000000000000
|
|
1.050052523700 0.000000000000 0.000000000000 0.000000000000
|
|
0.647475325370 0.000000000000 0.000000000000 0.000000000000
|
|
0.256215507230 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
|
|
|
|
7.795667229200 2.892651023800 1.247427320300 0.493138176710 0.172850326030
|
|
|
|
-0.017042912377 0.000000000000
|
|
0.234461548030 0.000000000000
|
|
0.447658775330 0.000000000000
|
|
0.390649545600 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.397110000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 3 1
|
|
7 7 6 1
|
|
|
|
19.000000000000 15.428199933000 6.055350726800 1.416236893500 0.617586358580 0.104741974310 0.037685106264
|
|
|
|
-0.166001041410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356650959180 0.000000000000 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
|
|
|
|
13.188180180000 7.795278913800 2.035157191200 0.980939148420 0.444511799580 0.130000000000 0.041200000000
|
|
|
|
0.066928737147 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247352354090 0.000000000000 0.000000000000 0.000000000000
|
|
0.491542802160 0.000000000000 0.000000000000 0.000000000000
|
|
0.497416090060 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
|
|
|
|
25.784397351000 11.396636755000 2.734558136100 1.187358360500 0.473169105660 0.167460179860
|
|
|
|
0.003564506308 0.000000000000 0.000000000000
|
|
-0.012984262784 0.000000000000 0.000000000000
|
|
0.241088265480 0.000000000000 0.000000000000
|
|
0.424123307440 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.397110000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 2 1
|
|
7 7 6 2 1
|
|
|
|
19.000000000000 15.428199933000 6.055350726800 1.416236893500 0.617586358580 0.104741974310 0.037685106264
|
|
|
|
-0.166001041410 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356650959180 0.000000000000 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
|
|
|
|
13.188180180000 7.795278913800 2.035157191200 0.980939148420 0.444511799580 0.130000000000 0.041200000000
|
|
|
|
0.066928737147 0.000000000000 0.000000000000 0.000000000000
|
|
-0.247352354090 0.000000000000 0.000000000000 0.000000000000
|
|
0.491542802160 0.000000000000 0.000000000000 0.000000000000
|
|
0.497416090060 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
|
|
|
|
25.784397351000 11.396636755000 2.734558136100 1.187358360500 0.473169105660 0.167460179860
|
|
|
|
0.003564506308 0.000000000000 0.000000000000
|
|
-0.012984262784 0.000000000000 0.000000000000
|
|
0.241088265480 0.000000000000 0.000000000000
|
|
0.424123307440 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.510030000000 0.711420000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.561900000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 3 1
|
|
10 8 7 3 1
|
|
|
|
256.508983810000 19.000000000000 14.129749737000 9.484059976800 5.581268289700 1.476375329900 0.661845843350 0.153821717420 0.079534248689 0.032408624506
|
|
|
|
0.000732151281 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.147069837740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.479148817970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.269308017050 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
13.350389537000 7.716330246700 2.086453521900 1.057780573300 0.525644276570 0.236949088950 0.066457980332 0.021864839286
|
|
|
|
0.062479151672 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.243986881750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.454397584150 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.476074853400 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
|
|
|
|
32.147961274000 9.032372530700 3.167354085400 1.551938113500 0.713102840000 0.307497415510 0.120943042100
|
|
|
|
0.003456467709 0.000000000000 0.000000000000 0.000000000000
|
|
-0.028135297216 0.000000000000 0.000000000000 0.000000000000
|
|
0.269994860250 0.000000000000 0.000000000000 0.000000000000
|
|
0.576667677720 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
|
|
|
|
4.163110000000 1.397110000000 0.468860000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.561900000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 5 4 4 2
|
|
10 8 7 4 2
|
|
|
|
256.508983810000 19.000000000000 14.129749737000 9.484059976800 5.581268289700 1.476375329900 0.661845843350 0.153821717420 0.079534248689 0.032408624506
|
|
|
|
0.000732151281 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.147069837740 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.479148817970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.269308017050 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
13.350389537000 7.716330246700 2.086453521900 1.057780573300 0.525644276570 0.236949088950 0.066457980332 0.021864839286
|
|
|
|
0.062479151672 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.243986881750 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.454397584150 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.476074853400 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
|
|
|
|
32.147961274000 9.032372530700 3.167354085400 1.551938113500 0.713102840000 0.307497415510 0.120943042100
|
|
|
|
0.003456467709 0.000000000000 0.000000000000 0.000000000000
|
|
-0.028135297216 0.000000000000 0.000000000000 0.000000000000
|
|
0.269994860250 0.000000000000 0.000000000000 0.000000000000
|
|
0.576667677720 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
|
|
|
|
4.163110000000 1.397110000000 0.468860000000 0.157350000000
|
|
|
|
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
|
|
|
|
2.589600000000 0.911350000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 3 2
|
|
5 6 4
|
|
|
|
2.950000000000 2.149000000000 0.668400000000 0.099700000000 0.034700000000
|
|
|
|
-1.791056400000 1.014112500000 0.000000000000
|
|
2.024457000000 -1.241397100000 0.000000000000
|
|
0.607283900000 -0.490142700000 0.000000000000
|
|
0.000000000000 1.112837500000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.553000000000 1.565000000000 0.574800000000 0.908500000000 0.083300000000 0.025200000000
|
|
|
|
-0.107911700000 0.000000000000 0.000000000000
|
|
0.740364500000 0.000000000000 0.000000000000
|
|
0.372100800000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.041837100000 0.000000000000
|
|
0.000000000000 1.008758600000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.391000000000 1.599000000000 0.628200000000 0.210800000000
|
|
|
|
0.139693800000 0.000000000000
|
|
0.474442100000 0.000000000000
|
|
0.515631100000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:cc-pVDZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 8 6 6 4 2
|
|
8 8 6 6 4 2
|
|
|
|
8.761840000000 5.118400000000 3.073510000000 1.957880000000 1.010180000000 0.496760000000 0.217499000000 0.110779000000
|
|
|
|
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
|
|
|
|
12.030800000000 6.542700000000 3.234400000000 1.479960000000 0.910492000000 0.470046000000 0.242883000000 0.117930000000
|
|
|
|
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
|
|
|
|
6.630460000000 3.662030000000 2.219640000000 1.082630000000 0.590507000000 0.250806000000
|
|
|
|
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
|
|
|
|
7.975140000000 4.098080000000 2.010220000000 1.018500000000 0.452939000000 0.246908000000
|
|
|
|
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
|
|
|
|
4.392260000000 2.525260000000 1.027610000000 0.434060000000
|
|
|
|
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
|
|
|
|
3.323710000000 1.898400000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:cc-pVTZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 10 9 7 6 3 2
|
|
10 10 9 7 6 3 2
|
|
|
|
9.316250000000 5.020870000000 3.035200000000 1.814050000000 1.044280000000 0.478657000000 0.219887000000 0.111250000000 0.051326000000 0.030706000000
|
|
|
|
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
|
|
|
|
10.013000000000 5.945110000000 3.935140000000 2.169030000000 0.911088000000 0.470397000000 0.263905000000 0.156713000000 0.083164400000 0.041722300000
|
|
|
|
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
|
|
|
|
6.496230000000 4.575950000000 3.237480000000 1.692720000000 0.851106000000 0.398260000000 0.236551000000 0.130597000000 0.070718200000
|
|
|
|
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
|
|
|
|
7.777380000000 4.277170000000 2.660200000000 1.178950000000 0.674147000000 0.267091000000 0.114295000000
|
|
|
|
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
|
|
|
|
13.373700000000 6.444270000000 3.482010000000 1.763550000000 0.730697000000 0.336500000000
|
|
|
|
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
|
|
|
|
4.441540000000 2.686120000000 1.266630000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.560720000000 2.385410000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:cc-pVQZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
11 11 10 8 7 5 3 2
|
|
11 11 10 8 7 5 3 2
|
|
|
|
11.451300000000 7.555480000000 5.363780000000 3.621410000000 1.857020000000 0.906206000000 0.485716000000 0.230665000000 0.105465000000 0.057126800000 0.031132500000
|
|
|
|
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
|
|
|
|
11.302300000000 6.610960000000 4.094280000000 2.464010000000 1.570830000000 0.799962000000 0.454209000000 0.261636000000 0.155749000000 0.080624000000 0.039814600000
|
|
|
|
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
|
|
|
|
11.761300000000 7.731290000000 4.933770000000 2.282560000000 1.440950000000 0.758973000000 0.385320000000 0.222362000000 0.128657000000 0.073133900000
|
|
|
|
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
|
|
|
|
7.715670000000 5.596840000000 2.963890000000 1.847300000000 0.896603000000 0.508479000000 0.229083000000 0.122852000000
|
|
|
|
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
|
|
|
|
12.937000000000 5.184950000000 3.441300000000 1.824630000000 1.079600000000 0.492662000000 0.196175000000
|
|
|
|
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
|
|
|
|
6.058910000000 4.254660000000 2.380650000000 1.369030000000 0.801718000000
|
|
|
|
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
|
|
|
|
4.443640000000 2.925140000000 1.480150000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.402420000000 2.491970000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:cc-pV5Z-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
9
|
|
0 1 2 3 4 5 6 7 8
|
|
12 12 11 10 9 6 5 3 2
|
|
12 12 11 10 9 6 5 3 2
|
|
|
|
14.969600000000 8.875580000000 6.856320000000 4.960250000000 2.825820000000 1.563610000000 0.976152000000 0.566759000000 0.296405000000 0.162082000000 0.068560300000 0.029514600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.420400000000 6.861710000000 5.069920000000 3.838710000000 2.185460000000 1.225670000000 0.680658000000 0.369595000000 0.201158000000 0.117466000000 0.060216400000 0.029799700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.597400000000 8.441570000000 6.404240000000 3.553920000000 2.011340000000 1.423390000000 0.754718000000 0.399584000000 0.236851000000 0.124519000000 0.063631700000
|
|
|
|
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
|
|
|
|
11.555900000000 8.243140000000 6.245760000000 3.650110000000 2.105520000000 1.278380000000 0.686902000000 0.388206000000 0.178158000000 0.093364500000
|
|
|
|
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
|
|
|
|
12.214700000000 7.261530000000 5.007810000000 2.988970000000 1.948010000000 1.021550000000 0.688758000000 0.325352000000 0.150367000000
|
|
|
|
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
|
|
|
|
8.326990000000 5.237670000000 3.289640000000 1.967240000000 1.219520000000 0.669471000000
|
|
|
|
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
|
|
|
|
5.544350000000 4.252550000000 2.334100000000 1.426000000000 0.833669000000
|
|
|
|
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
|
|
|
|
4.690610000000 3.294930000000 1.771070000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.915000000000 3.015830000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pVDZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 9 7 7 5 3
|
|
9 9 7 7 5 3
|
|
|
|
8.761840000000 5.118400000000 3.073510000000 1.957880000000 1.010180000000 0.496760000000 0.217499000000 0.110779000000 0.064866800000
|
|
|
|
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
|
|
|
|
12.030800000000 6.542700000000 3.234400000000 1.479960000000 0.910492000000 0.470046000000 0.242883000000 0.117930000000 0.065380500000
|
|
|
|
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
|
|
|
|
6.630460000000 3.662030000000 2.219640000000 1.082630000000 0.590507000000 0.250806000000 0.111798000000
|
|
|
|
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
|
|
|
|
7.975140000000 4.098080000000 2.010220000000 1.018500000000 0.452939000000 0.246908000000 0.126044000000
|
|
|
|
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
|
|
|
|
4.392260000000 2.525260000000 1.027610000000 0.434060000000 0.221583000000
|
|
|
|
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
|
|
|
|
3.323710000000 1.898400000000 0.839758000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pVTZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 11 10 8 7 4 3
|
|
11 11 10 8 7 4 3
|
|
|
|
9.316250000000 5.020870000000 3.035200000000 1.814050000000 1.044280000000 0.478657000000 0.219887000000 0.111250000000 0.051326000000 0.030706000000 0.015353000000
|
|
|
|
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
|
|
|
|
10.013000000000 5.945110000000 3.935140000000 2.169030000000 0.911088000000 0.470397000000 0.263905000000 0.156713000000 0.083164400000 0.041722300000 0.020861200000
|
|
|
|
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
|
|
|
|
6.496230000000 4.575950000000 3.237480000000 1.692720000000 0.851106000000 0.398260000000 0.236551000000 0.130597000000 0.070718200000 0.035359100000
|
|
|
|
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
|
|
|
|
7.777380000000 4.277170000000 2.660200000000 1.178950000000 0.674147000000 0.267091000000 0.114295000000 0.057147400000
|
|
|
|
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
|
|
|
|
13.373700000000 6.444270000000 3.482010000000 1.763550000000 0.730697000000 0.336500000000 0.168250000000
|
|
|
|
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
|
|
|
|
4.441540000000 2.686120000000 1.266630000000 0.633316000000
|
|
|
|
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
|
|
|
|
4.560720000000 2.385410000000 1.192700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pVQZ-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
12 12 11 9 8 6 4 3
|
|
12 12 11 9 8 6 4 3
|
|
|
|
11.451300000000 7.555480000000 5.363780000000 3.621410000000 1.857020000000 0.906206000000 0.485716000000 0.230665000000 0.105465000000 0.057126800000 0.031132500000 0.015767000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.302300000000 6.610960000000 4.094280000000 2.464010000000 1.570830000000 0.799962000000 0.454209000000 0.261636000000 0.155749000000 0.080624000000 0.039814600000 0.019923100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.761300000000 7.731290000000 4.933770000000 2.282560000000 1.440950000000 0.758973000000 0.385320000000 0.222362000000 0.128657000000 0.073133900000 0.036648200000
|
|
|
|
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
|
|
|
|
7.715670000000 5.596840000000 2.963890000000 1.847300000000 0.896603000000 0.508479000000 0.229083000000 0.122852000000 0.062398400000
|
|
|
|
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
|
|
|
|
12.937000000000 5.184950000000 3.441300000000 1.824630000000 1.079600000000 0.492662000000 0.196175000000 0.099162600000
|
|
|
|
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
|
|
|
|
6.058910000000 4.254660000000 2.380650000000 1.369030000000 0.801718000000 0.400859000000
|
|
|
|
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
|
|
|
|
4.443640000000 2.925140000000 1.480150000000 0.714195000000
|
|
|
|
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
|
|
|
|
4.402420000000 2.491970000000 1.274630000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:aug-cc-pV5Z-PP-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
9
|
|
0 1 2 3 4 5 6 7 8
|
|
13 13 12 11 10 7 6 4 3
|
|
13 13 12 11 10 7 6 4 3
|
|
|
|
14.969600000000 8.875580000000 6.856320000000 4.960250000000 2.825820000000 1.563610000000 0.976152000000 0.566759000000 0.296405000000 0.162082000000 0.068560300000 0.029514600000 0.014118400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.420400000000 6.861710000000 5.069920000000 3.838710000000 2.185460000000 1.225670000000 0.680658000000 0.369595000000 0.201158000000 0.117466000000 0.060216400000 0.029799700000 0.017634300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.597400000000 8.441570000000 6.404240000000 3.553920000000 2.011340000000 1.423390000000 0.754718000000 0.399584000000 0.236851000000 0.124519000000 0.063631700000 0.030937500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
11.555900000000 8.243140000000 6.245760000000 3.650110000000 2.105520000000 1.278380000000 0.686902000000 0.388206000000 0.178158000000 0.093364500000 0.054930500000
|
|
|
|
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
|
|
|
|
12.214700000000 7.261530000000 5.007810000000 2.988970000000 1.948010000000 1.021550000000 0.688758000000 0.325352000000 0.150367000000 0.086288100000
|
|
|
|
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
|
|
|
|
8.326990000000 5.237670000000 3.289640000000 1.967240000000 1.219520000000 0.669471000000 0.345966000000
|
|
|
|
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
|
|
|
|
5.544350000000 4.252550000000 2.334100000000 1.426000000000 0.833669000000 0.468880000000
|
|
|
|
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
|
|
|
|
4.690610000000 3.294930000000 1.771070000000 0.800762000000
|
|
|
|
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
|
|
|
|
4.915000000000 3.015830000000 1.745620000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Ag:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 6 3 2
|
|
8 7 6 5 4
|
|
|
|
6.824065070000 4.014155930000 2.361268190000 1.388981290000 0.771920490000 0.490483480000 0.168288430000 0.088086140000
|
|
|
|
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
|
|
|
|
20.904401880000 5.878425210000 2.920283030000 1.631579830000 0.633235280000 0.295170450000 0.096551570000
|
|
|
|
-0.176579800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.518039100000 0.000000000000 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
|
|
|
|
6.219396910000 3.594331850000 2.230447820000 0.945600570000 0.555834310000 0.245379460000
|
|
|
|
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
|
|
|
|
8.738566490000 3.144901780000 2.010092050000 0.644882690000 0.274707360000
|
|
|
|
-0.265725080000 0.000000000000 0.000000000000
|
|
3.084339200000 0.000000000000 0.000000000000
|
|
-0.237456770000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.669455400000 2.880604270000 1.010993440000 0.451340740000
|
|
|
|
0.496092770000 0.000000000000
|
|
1.325815880000 0.000000000000
|
|
0.073887270000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 1
|
|
8 7 6 5 3 1
|
|
|
|
8.281790000000 5.044400000000 3.321300000000 2.146340000000 0.759836000000 0.352457000000 0.156768000000 0.085341200000
|
|
|
|
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
|
|
|
|
13.245200000000 5.592380000000 3.040630000000 1.976850000000 0.525062000000 0.302139000000 0.095402500000
|
|
|
|
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
|
|
|
|
6.827650000000 3.856180000000 2.534210000000 1.153840000000 0.474259000000 0.241396000000
|
|
|
|
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
|
|
|
|
4.848540000000 3.272220000000 1.480250000000 0.581769000000 0.217379000000
|
|
|
|
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
|
|
|
|
4.520730000000 2.505320000000 0.453456000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.531170000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 2
|
|
8 7 6 5 3 2
|
|
|
|
7.796850000000 4.559260000000 3.024960000000 2.059120000000 0.825221000000 0.357153000000 0.148697000000 0.081023000000
|
|
|
|
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
|
|
|
|
10.631900000000 5.970130000000 3.227540000000 1.470120000000 0.765992000000 0.309947000000 0.160893000000
|
|
|
|
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
|
|
|
|
5.068920000000 4.215390000000 2.455290000000 1.122630000000 0.471201000000 0.239485000000
|
|
|
|
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
|
|
|
|
6.206250000000 3.618320000000 1.712660000000 0.819092000000 0.371933000000
|
|
|
|
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
|
|
|
|
3.172730000000 1.310410000000 0.474151000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.288080000000 1.902210000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 1
|
|
8 7 6 5 4 3 1
|
|
|
|
10.200500000000 5.000880000000 2.859470000000 1.635030000000 0.769557000000 0.510852000000 0.178629000000 0.087146600000
|
|
|
|
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
|
|
|
|
10.269800000000 5.496500000000 2.829800000000 2.026630000000 0.743008000000 0.322629000000 0.163836000000
|
|
|
|
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
|
|
|
|
5.336700000000 4.141770000000 2.018090000000 1.052910000000 0.543493000000 0.242013000000
|
|
|
|
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
|
|
|
|
6.200920000000 3.823470000000 1.962630000000 0.921664000000 0.383711000000
|
|
|
|
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
|
|
|
|
3.637960000000 2.156190000000 0.828906000000 0.467603000000
|
|
|
|
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
|
|
|
|
4.544020000000 2.818780000000 1.242650000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.648400000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
7.991930000000 6.078140000000 5.262840000000 3.747160000000 1.655820000000 0.805049000000 0.458340000000 0.199696000000 0.110432000000 0.057918500000
|
|
|
|
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
|
|
|
|
9.454410000000 6.327270000000 3.801150000000 1.823060000000 1.118370000000 0.594102000000 0.312767000000 0.137749000000 0.059463700000
|
|
|
|
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
|
|
|
|
10.785400000000 6.859060000000 4.454080000000 2.368360000000 1.203620000000 0.602159000000 0.363515000000 0.181863000000
|
|
|
|
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
|
|
|
|
7.882010000000 5.579560000000 2.972040000000 1.587810000000 0.843724000000 0.468744000000 0.226676000000
|
|
|
|
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
|
|
|
|
4.464590000000 3.375890000000 1.342930000000 0.793023000000 0.318127000000
|
|
|
|
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
|
|
|
|
5.928400000000 3.978670000000 2.072200000000 0.957463000000 0.378833000000
|
|
|
|
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
|
|
|
|
4.121160000000 1.570980000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
9 8 7 5 3 1
|
|
9 8 7 5 3 1
|
|
|
|
8.281790000000 5.044400000000 3.321300000000 2.146340000000 0.759836000000 0.352457000000 0.156768000000 0.085341200000 0.029987100000
|
|
|
|
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
|
|
|
|
13.245200000000 5.592380000000 3.040630000000 1.976850000000 0.525062000000 0.302139000000 0.095402500000 0.104963000000
|
|
|
|
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
|
|
|
|
6.827650000000 3.856180000000 2.534210000000 1.153840000000 0.474259000000 0.241396000000 0.090042100000
|
|
|
|
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
|
|
|
|
4.848540000000 3.272220000000 1.480250000000 0.581769000000 0.217379000000
|
|
|
|
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
|
|
|
|
4.520730000000 2.505320000000 0.453456000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.531170000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 5 3 2
|
|
8 7 6 5 3 2
|
|
|
|
7.796850000000 4.559260000000 3.024960000000 2.059120000000 0.825221000000 0.357153000000 0.148697000000 0.081023000000
|
|
|
|
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
|
|
|
|
10.631900000000 5.970130000000 3.227540000000 1.470120000000 0.765992000000 0.309947000000 0.160893000000
|
|
|
|
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
|
|
|
|
5.068920000000 4.215390000000 2.455290000000 1.122630000000 0.471201000000 0.239485000000
|
|
|
|
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
|
|
|
|
6.206250000000 3.618320000000 1.712660000000 0.819092000000 0.371933000000
|
|
|
|
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
|
|
|
|
3.172730000000 1.310410000000 0.474151000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.288080000000 1.902210000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 5 4 3 1
|
|
8 7 6 5 4 3 1
|
|
|
|
10.200500000000 5.000880000000 2.859470000000 1.635030000000 0.769557000000 0.510852000000 0.178629000000 0.087146600000
|
|
|
|
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
|
|
|
|
10.269800000000 5.496500000000 2.829800000000 2.026630000000 0.743008000000 0.322629000000 0.163836000000
|
|
|
|
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
|
|
|
|
5.336700000000 4.141770000000 2.018090000000 1.052910000000 0.543493000000 0.242013000000
|
|
|
|
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
|
|
|
|
6.200920000000 3.823470000000 1.962630000000 0.921664000000 0.383711000000
|
|
|
|
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
|
|
|
|
3.637960000000 2.156190000000 0.828906000000 0.467603000000
|
|
|
|
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
|
|
|
|
4.544020000000 2.818780000000 1.242650000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.648400000000
|
|
|
|
1.000000000000
|
|
|
|
Ag:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 9 8 7 5 5 2
|
|
10 9 8 7 5 5 2
|
|
|
|
7.991930000000 6.078140000000 5.262840000000 3.747160000000 1.655820000000 0.805049000000 0.458340000000 0.199696000000 0.110432000000 0.057918500000
|
|
|
|
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
|
|
|
|
9.454410000000 6.327270000000 3.801150000000 1.823060000000 1.118370000000 0.594102000000 0.312767000000 0.137749000000 0.059463700000
|
|
|
|
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
|
|
|
|
10.785400000000 6.859060000000 4.454080000000 2.368360000000 1.203620000000 0.602159000000 0.363515000000 0.181863000000
|
|
|
|
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
|
|
|
|
7.882010000000 5.579560000000 2.972040000000 1.587810000000 0.843724000000 0.468744000000 0.226676000000
|
|
|
|
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
|
|
|
|
4.464590000000 3.375890000000 1.342930000000 0.793023000000 0.318127000000
|
|
|
|
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
|
|
|
|
5.928400000000 3.978670000000 2.072200000000 0.957463000000 0.378833000000
|
|
|
|
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
|
|
|
|
4.121160000000 1.570980000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
11 10 9 8 6 3 2
|
|
13 12 10 9 6 3 2
|
|
|
|
20.932285600000 12.916703700000 7.970663300000 4.918630600000 3.035290100000 1.873103200000 1.155920600000 0.713342900000 0.440222200000 0.271674100000 0.167658700000 0.103467800000 0.063853500000
|
|
|
|
0.268913102100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.921276856900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.280953192500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
59.345781100000 32.958636800000 18.304451900000 10.166031800000 5.646152300000 3.135878700000 1.741689000000 0.967354800000 0.537284100000 0.298417500000 0.165747100000 0.092059300000
|
|
|
|
0.054404972500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.280818298700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.958217711200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
15.370354700000 7.506330000000 3.772572300000 1.945130500000 1.025368800000 0.550610200000 0.300027000000 0.165223300000 0.091572000000 0.050861000000
|
|
|
|
0.122846996800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.992425622100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
20.384174900000 10.818019400000 5.740609300000 2.898473300000 1.324706400000 0.703077300000 0.373109600000 0.188393100000 0.099977200000
|
|
|
|
0.041391028200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.217782768700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.231168622000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.947321759800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
9.246992700000 4.668811200000 2.357341000000 1.190271000000 0.600998900000 0.303461100000
|
|
|
|
0.038723840900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.622908996400 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.781335297000 0.000000000000 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
|
|
|
|
5.168924572800 2.089271397900 0.844480300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.257376265000 0.973481000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Ag:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 5 5 2 3
|
|
11 5 5 3 3
|
|
|
|
33.000392100000 19.411994800000 11.082994600000 6.519408400000 3.722160900000 2.255850500000 1.326970900000 0.798246300000 0.397314200000 0.145967400000 0.061966800000
|
|
|
|
0.203858600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.687725700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
6.611168600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-9.327754700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.458255200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 4.424127400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 2.391652900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.792202900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.367297600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.050567400000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000311500000
|
|
|
|
8.630296600000 2.620144900000 0.843391400000 0.281657200000 0.095252300000
|
|
|
|
0.018144600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.057934500000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.071052000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.028743900000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.004769900000
|
|
|
|
7.220751200000 3.251123300000 1.486600000000 0.686168800000 0.317713000000
|
|
|
|
-0.010028900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.033724400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.014393400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.013401300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000163200000
|
|
|
|
4.300518800000 1.645206800000 0.633330500000
|
|
|
|
-0.001524400000 0.000000000000
|
|
-0.002153600000 0.000000000000
|
|
0.000000000000 0.003477400000
|
|
|
|
4.391549600000 2.062025500000 0.972918200000
|
|
|
|
0.002846400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.003350300000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.000869500000
|
|
|
|
Ag:def2-ECP-28
|
|
Stuttgart-Koeln ECP
|
|
*
|
|
NCORE = 28 LMAX =3
|
|
f-ul
|
|
-33.689920120000 2 14.220000000000
|
|
-5.531120210000 2 7.110000000000
|
|
s-ul
|
|
255.139364520000 2 13.130000000000
|
|
36.866121540000 2 6.510000000000
|
|
33.689920120000 2 14.220000000000
|
|
5.531120210000 2 7.110000000000
|
|
p-ul
|
|
182.181868710000 2 11.740000000000
|
|
30.357751480000 2 6.200000000000
|
|
33.689920120000 2 14.220000000000
|
|
5.531120210000 2 7.110000000000
|
|
d-ul
|
|
73.719260870000 2 10.210000000000
|
|
12.502117120000 2 4.380000000000
|
|
33.689920120000 2 14.220000000000
|
|
5.531120210000 2 7.110000000000
|
|
*
|
|
|
|
Ag:LANL2DZ-ECP-28
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 28 LMAX =3
|
|
f-ul
|
|
-0.058793000000 0 568.700623700000
|
|
-20.114514600000 1 162.357906600000
|
|
-104.273311400000 2 51.102575500000
|
|
-40.453978700000 2 16.920582200000
|
|
-3.442000900000 2 6.166959600000
|
|
s-ul
|
|
2.986152700000 0 76.097465800000
|
|
35.157646000000 1 15.332735900000
|
|
450.180990600000 2 18.771534500000
|
|
-866.024830800000 2 13.366329400000
|
|
523.111017600000 2 9.823694800000
|
|
p-ul
|
|
4.964067100000 0 56.331804300000
|
|
21.502821900000 1 69.060909800000
|
|
546.027545300000 2 19.271799800000
|
|
-600.382255600000 2 12.577065400000
|
|
348.294928900000 2 8.795667000000
|
|
d-ul
|
|
3.046748600000 0 53.464107800000
|
|
23.365670500000 1 40.197545700000
|
|
777.254011700000 2 11.908607300000
|
|
-1238.860242300000 2 9.752818300000
|
|
608.067712100000 2 8.178899700000
|
|
*
|
|
|
|
Ag:MCDHF-ECP-28
|
|
Stuttgart-Koeln MCDFH ECP
|
|
*
|
|
NCORE = 28 LMAX =4
|
|
g-ul
|
|
0.000000000000 2 1.000000000000
|
|
s-ul
|
|
255.054771000000 2 12.567714000000
|
|
36.983393000000 2 6.997662000000
|
|
p-ul
|
|
60.715705000000 2 11.316496000000
|
|
121.443889000000 2 10.958063000000
|
|
10.171866000000 2 7.111400000000
|
|
20.486564000000 2 6.773319000000
|
|
d-ul
|
|
29.504938000000 2 8.928437000000
|
|
44.018736000000 2 11.102567000000
|
|
5.368333000000 2 5.543212000000
|
|
7.408375000000 2 3.928835000000
|
|
f-ul
|
|
-12.623403000000 2 11.012913000000
|
|
-16.764327000000 2 11.019898000000
|
|
*
|
|
|