mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
2296 lines
183 KiB
Plaintext
Executable File
2296 lines
183 KiB
Plaintext
Executable File
Li:cc-pVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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3 2 1
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9 4 1
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1469.000000000000 220.500000000000 50.260000000000 14.240000000000 4.581000000000 1.580000000000 0.564000000000 0.073450000000 0.028050000000
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0.000766000000 -0.000120000000 0.000000000000
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0.005892000000 -0.000923000000 0.000000000000
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0.029671000000 -0.004689000000 0.000000000000
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0.109180000000 -0.017682000000 0.000000000000
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0.282789000000 -0.048902000000 0.000000000000
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0.453123000000 -0.096009000000 0.000000000000
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0.274774000000 -0.136380000000 0.000000000000
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0.009751000000 0.575102000000 0.000000000000
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-0.003180000000 0.517661000000 1.000000000000
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1.534000000000 0.274900000000 0.073620000000 0.024030000000
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0.022784000000 0.000000000000
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0.139107000000 0.000000000000
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0.500375000000 0.000000000000
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0.508474000000 1.000000000000
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0.123900000000
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1.000000000000
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Li:cc-pVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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4 3 2 1
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11 5 2 1
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5988.000000000000 898.900000000000 205.900000000000 59.240000000000 19.870000000000 7.406000000000 2.930000000000 1.189000000000 0.479800000000 0.075090000000 0.028320000000
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0.000133000000 -0.000021000000 0.000000000000 0.000000000000
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0.001025000000 -0.000161000000 0.000000000000 0.000000000000
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0.005272000000 -0.000820000000 0.000000000000 0.000000000000
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0.020929000000 -0.003326000000 0.000000000000 0.000000000000
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0.066340000000 -0.010519000000 0.000000000000 0.000000000000
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0.165775000000 -0.028097000000 0.000000000000 0.000000000000
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0.315038000000 -0.055936000000 0.000000000000 0.000000000000
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0.393523000000 -0.099237000000 0.000000000000 0.000000000000
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0.190870000000 -0.112189000000 0.000000000000 0.000000000000
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0.005414000000 0.567889000000 1.000000000000 0.000000000000
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-0.001328000000 0.530382000000 0.000000000000 1.000000000000
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3.266000000000 0.651100000000 0.169600000000 0.055780000000 0.020500000000
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0.008630000000 0.000000000000 0.000000000000
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0.047538000000 0.000000000000 0.000000000000
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0.209772000000 0.000000000000 0.000000000000
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0.528522000000 1.000000000000 0.000000000000
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0.382744000000 0.000000000000 1.000000000000
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0.187400000000 0.080100000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.182900000000
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1.000000000000
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Li:cc-pVQZ
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Dunning's correlation consistent basis set
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5
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0 1 2 3 4
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5 4 3 2 1
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12 6 3 2 1
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6601.000000000000 989.700000000000 225.700000000000 64.290000000000 21.180000000000 7.724000000000 3.003000000000 1.212000000000 0.493000000000 0.095150000000 0.047910000000 0.022200000000
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0.000117000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000
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0.000911000000 -0.000142000000 0.000000000000 0.000000000000 0.000000000000
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0.004728000000 -0.000741000000 0.000000000000 0.000000000000 0.000000000000
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0.019197000000 -0.003020000000 0.000000000000 0.000000000000 0.000000000000
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0.063047000000 -0.010123000000 0.000000000000 0.000000000000 0.000000000000
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0.163208000000 -0.027094000000 0.000000000000 0.000000000000 0.000000000000
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0.314827000000 -0.057359000000 0.000000000000 0.000000000000 0.000000000000
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0.393936000000 -0.093895000000 0.000000000000 0.000000000000 0.000000000000
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0.196918000000 -0.121091000000 0.000000000000 0.000000000000 0.000000000000
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0.009997000000 0.276608000000 1.000000000000 0.000000000000 0.000000000000
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-0.005402000000 0.549548000000 0.000000000000 1.000000000000 0.000000000000
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0.001704000000 0.277385000000 0.000000000000 0.000000000000 1.000000000000
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6.250000000000 1.370000000000 0.367200000000 0.119200000000 0.044740000000 0.017950000000
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0.003388000000 0.000000000000 0.000000000000 0.000000000000
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0.019316000000 0.000000000000 0.000000000000 0.000000000000
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0.079104000000 0.000000000000 0.000000000000 0.000000000000
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0.274095000000 1.000000000000 0.000000000000 0.000000000000
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0.519488000000 0.000000000000 1.000000000000 0.000000000000
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0.284423000000 0.000000000000 0.000000000000 1.000000000000
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0.344000000000 0.153000000000 0.068000000000
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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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0.246000000000 0.129200000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.238000000000
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1.000000000000
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Li:cc-pV5Z
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Dunning's correlation consistent basis set
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6
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0 1 2 3 4 5
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6 5 4 3 2 1
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14 7 4 3 2 1
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29493.000000000000 4417.101000000000 1005.223000000000 284.700900000000 92.865430000000 33.511790000000 13.041800000000 5.357536000000 2.279338000000 0.993990000000 0.433471000000 0.095566000000 0.044657000000 0.020633000000
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0.000018000000 -0.000003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000141000000 -0.000022000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000739000000 -0.000115000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.003107000000 -0.000487000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.011135000000 -0.001746000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.034670000000 -0.005520000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.092171000000 -0.014928000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.199576000000 -0.034206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.328836000000 -0.062155000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.345975000000 -0.095902000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.142761000000 -0.103972000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005319000000 0.307151000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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-0.002101000000 0.579028000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000815000000 0.223231000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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11.250000000000 2.500000000000 0.650000000000 0.250000000000 0.100000000000 0.039000000000 0.017000000000
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0.001312000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.009918000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.037542000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.089844000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.310279000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.500984000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.229187000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.550000000000 0.290000000000 0.140000000000 0.061000000000
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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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0.350000000000 0.220000000000 0.110000000000
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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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0.320000000000 0.160000000000
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1.000000000000 0.000000000000
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0.000000000000 1.000000000000
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0.320000000000
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1.000000000000
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Li:cc-pCVDZ
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Dunning's correlation consistent basis set
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3
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0 1 2
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4 3 1
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10 5 1
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1469.000000000000 220.500000000000 50.260000000000 14.240000000000 4.581000000000 1.580000000000 0.564000000000 0.073450000000 0.028050000000 0.906000000000
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0.000766000000 -0.000120000000 0.000000000000 0.000000000000
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0.005892000000 -0.000923000000 0.000000000000 0.000000000000
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0.029671000000 -0.004689000000 0.000000000000 0.000000000000
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0.109180000000 -0.017682000000 0.000000000000 0.000000000000
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0.282789000000 -0.048902000000 0.000000000000 0.000000000000
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0.453123000000 -0.096009000000 0.000000000000 0.000000000000
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0.274774000000 -0.136380000000 0.000000000000 0.000000000000
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0.009751000000 0.575102000000 0.000000000000 0.000000000000
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-0.003180000000 0.517661000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1.534000000000 0.274900000000 0.073620000000 0.024030000000 3.242000000000
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0.022784000000 0.000000000000 0.000000000000
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0.139107000000 0.000000000000 0.000000000000
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0.500375000000 0.000000000000 0.000000000000
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0.508474000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.123900000000
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1.000000000000
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Li:cc-pCVTZ
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Dunning's correlation consistent basis set
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4
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0 1 2 3
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6 5 3 1
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13 7 3 1
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5988.000000000000 898.900000000000 205.900000000000 59.240000000000 19.870000000000 7.406000000000 2.930000000000 1.189000000000 0.479800000000 0.075090000000 0.028320000000 1.974000000000 0.683000000000
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0.000133000000 -0.000021000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001025000000 -0.000161000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005272000000 -0.000820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.020929000000 -0.003326000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.066340000000 -0.010519000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.165775000000 -0.028097000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.315038000000 -0.055936000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.393523000000 -0.099237000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.190870000000 -0.112189000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005414000000 0.567889000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.001328000000 0.530382000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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3.266000000000 0.651100000000 0.169600000000 0.055780000000 0.020500000000 7.320000000000 1.875000000000
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0.008630000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.047538000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.209772000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.528522000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.382744000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.187400000000 0.080100000000 4.912000000000
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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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0.182900000000
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1.000000000000
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Li:cc-pCVQZ
|
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Dunning's correlation consistent basis set
|
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5
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0 1 2 3 4
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8 7 5 3 1
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15 9 5 3 1
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6601.000000000000 989.700000000000 225.700000000000 64.290000000000 21.180000000000 7.724000000000 3.003000000000 1.212000000000 0.493000000000 0.095150000000 0.047910000000 0.022200000000 5.614000000000 1.860000000000 0.616000000000
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0.000117000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000911000000 -0.000142000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.004728000000 -0.000741000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.019197000000 -0.003020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.063047000000 -0.010123000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.163208000000 -0.027094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.314827000000 -0.057359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.393936000000 -0.093895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.196918000000 -0.121091000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009997000000 0.276608000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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|
-0.005402000000 0.549548000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001704000000 0.277385000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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6.250000000000 1.370000000000 0.367200000000 0.119200000000 0.044740000000 0.017950000000 9.785000000000 2.593000000000 0.687000000000
|
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|
|
0.003388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019316000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079104000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274095000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.519488000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284423000000 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
|
|
|
|
0.344000000000 0.153000000000 0.068000000000 10.602000000000 3.066000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.246000000000 0.129200000000 6.683000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.238000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
10 5 2
|
|
|
|
1469.000000000000 220.500000000000 50.260000000000 14.240000000000 4.581000000000 1.580000000000 0.564000000000 0.073450000000 0.028050000000 0.008640000000
|
|
|
|
0.000766000000 -0.000120000000 0.000000000000 0.000000000000
|
|
0.005892000000 -0.000923000000 0.000000000000 0.000000000000
|
|
0.029671000000 -0.004689000000 0.000000000000 0.000000000000
|
|
0.109180000000 -0.017682000000 0.000000000000 0.000000000000
|
|
0.282789000000 -0.048902000000 0.000000000000 0.000000000000
|
|
0.453123000000 -0.096009000000 0.000000000000 0.000000000000
|
|
0.274774000000 -0.136380000000 0.000000000000 0.000000000000
|
|
0.009751000000 0.575102000000 0.000000000000 0.000000000000
|
|
-0.003180000000 0.517661000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.534000000000 0.274900000000 0.073620000000 0.024030000000 0.005790000000
|
|
|
|
0.022784000000 0.000000000000 0.000000000000
|
|
0.139107000000 0.000000000000 0.000000000000
|
|
0.500375000000 0.000000000000 0.000000000000
|
|
0.508474000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.123900000000 0.072500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 2
|
|
12 6 3 2
|
|
|
|
5988.000000000000 898.900000000000 205.900000000000 59.240000000000 19.870000000000 7.406000000000 2.930000000000 1.189000000000 0.479800000000 0.075090000000 0.028320000000 0.007600000000
|
|
|
|
0.000133000000 -0.000021000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001025000000 -0.000161000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005272000000 -0.000820000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020929000000 -0.003326000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.066340000000 -0.010519000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165775000000 -0.028097000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.315038000000 -0.055936000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.393523000000 -0.099237000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190870000000 -0.112189000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005414000000 0.567889000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.001328000000 0.530382000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.266000000000 0.651100000000 0.169600000000 0.055780000000 0.020500000000 0.009100000000
|
|
|
|
0.008630000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047538000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209772000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.528522000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.382744000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.187400000000 0.080100000000 0.037100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.182900000000 0.081600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 3 2
|
|
13 7 4 3 2
|
|
|
|
6601.000000000000 989.700000000000 225.700000000000 64.290000000000 21.180000000000 7.724000000000 3.003000000000 1.212000000000 0.493000000000 0.095150000000 0.047910000000 0.022200000000 0.006360000000
|
|
|
|
0.000117000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000911000000 -0.000142000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004728000000 -0.000741000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019197000000 -0.003020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.063047000000 -0.010123000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163208000000 -0.027094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.314827000000 -0.057359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.393936000000 -0.093895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.196918000000 -0.121091000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009997000000 0.276608000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005402000000 0.549548000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.001704000000 0.277385000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
6.250000000000 1.370000000000 0.367200000000 0.119200000000 0.044740000000 0.017950000000 0.007560000000
|
|
|
|
0.003388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019316000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079104000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274095000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.519488000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.284423000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.344000000000 0.153000000000 0.068000000000 0.026600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.246000000000 0.129200000000 0.055200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.238000000000 0.105000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
11 6 2
|
|
|
|
1469.000000000000 220.500000000000 50.260000000000 14.240000000000 4.581000000000 1.580000000000 0.564000000000 0.073450000000 0.028050000000 0.906000000000 0.008640000000
|
|
|
|
0.000766000000 -0.000120000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005892000000 -0.000923000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029671000000 -0.004689000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.109180000000 -0.017682000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.282789000000 -0.048902000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.453123000000 -0.096009000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274774000000 -0.136380000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009751000000 0.575102000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003180000000 0.517661000000 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
|
|
|
|
1.534000000000 0.274900000000 0.073620000000 0.024030000000 3.242000000000 0.005790000000
|
|
|
|
0.022784000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.139107000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.500375000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.508474000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.123900000000 0.072500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
14 8 4 2
|
|
|
|
5988.000000000000 898.900000000000 205.900000000000 59.240000000000 19.870000000000 7.406000000000 2.930000000000 1.189000000000 0.479800000000 0.075090000000 0.028320000000 1.974000000000 0.683000000000 0.007600000000
|
|
|
|
0.000133000000 -0.000021000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001025000000 -0.000161000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005272000000 -0.000820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020929000000 -0.003326000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.066340000000 -0.010519000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165775000000 -0.028097000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.315038000000 -0.055936000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.393523000000 -0.099237000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190870000000 -0.112189000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005414000000 0.567889000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001328000000 0.530382000000 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
|
|
|
|
3.266000000000 0.651100000000 0.169600000000 0.055780000000 0.020500000000 7.320000000000 1.875000000000 0.009100000000
|
|
|
|
0.008630000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047538000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209772000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.528522000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382744000000 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
|
|
|
|
0.187400000000 0.080100000000 4.912000000000 0.037100000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.182900000000 0.081600000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
16 10 6 4 2
|
|
|
|
6601.000000000000 989.700000000000 225.700000000000 64.290000000000 21.180000000000 7.724000000000 3.003000000000 1.212000000000 0.493000000000 0.095150000000 0.047910000000 0.022200000000 5.614000000000 1.860000000000 0.616000000000 0.006360000000
|
|
|
|
0.000117000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000911000000 -0.000142000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004728000000 -0.000741000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019197000000 -0.003020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.063047000000 -0.010123000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163208000000 -0.027094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.314827000000 -0.057359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.393936000000 -0.093895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.196918000000 -0.121091000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009997000000 0.276608000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.005402000000 0.549548000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001704000000 0.277385000000 0.000000000000 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
|
|
|
|
6.250000000000 1.370000000000 0.367200000000 0.119200000000 0.044740000000 0.017950000000 9.785000000000 2.593000000000 0.687000000000 0.007560000000
|
|
|
|
0.003388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019316000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.079104000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274095000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.519488000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284423000000 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
|
|
|
|
0.344000000000 0.153000000000 0.068000000000 10.602000000000 3.066000000000 0.026600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.246000000000 0.129200000000 6.683000000000 0.055200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.238000000000 0.105000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
14 8 4 2
|
|
|
|
5988.000000000000 898.900000000000 205.900000000000 59.240000000000 19.870000000000 7.406000000000 2.930000000000 1.189000000000 0.479800000000 0.075090000000 0.028320000000 5.013400000000 1.642700000000 0.007600000000
|
|
|
|
0.000133000000 -0.000021000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001025000000 -0.000161000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005272000000 -0.000820000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020929000000 -0.003326000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.066340000000 -0.010519000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165775000000 -0.028097000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.315038000000 -0.055936000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.393523000000 -0.099237000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190870000000 -0.112189000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005414000000 0.567889000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001328000000 0.530382000000 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 1.000000000000 1.000000000000
|
|
|
|
3.266000000000 0.651100000000 0.169600000000 0.055780000000 0.020500000000 4.222200000000 0.930000000000 0.009100000000
|
|
|
|
0.008630000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047538000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.209772000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.528522000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.382744000000 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
|
|
|
|
0.190000000000 0.072500000000 0.850000000000 0.042800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.127000000000 0.081200000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 5 2
|
|
12 6 2
|
|
|
|
5988.000000000000 898.900000000000 205.900000000000 59.240000000000 19.870000000000 7.406000000000 2.930000000000 1.189000000000 0.479800000000 0.075090000000 0.028320000000 0.007600000000
|
|
|
|
0.000133000000 -0.000021000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001025000000 -0.000161000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.005272000000 -0.000820000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.020929000000 -0.003326000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.066340000000 -0.010519000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.165775000000 -0.028097000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.315038000000 -0.055936000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.393523000000 -0.099237000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.190870000000 -0.112189000000 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
|
|
|
|
3.266000000000 0.651100000000 0.169600000000 0.055780000000 0.020500000000 0.009100000000
|
|
|
|
0.008630000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.047538000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.148438000000 0.068473000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 6 3 2
|
|
13 7 3 2
|
|
|
|
6601.000000000000 989.700000000000 225.700000000000 64.290000000000 21.180000000000 7.724000000000 3.003000000000 1.212000000000 0.493000000000 0.095150000000 0.047910000000 0.022200000000 0.006400000000
|
|
|
|
0.000117000000 -0.000018000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000911000000 -0.000142000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004728000000 -0.000741000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019197000000 -0.003020000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.063047000000 -0.010123000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.163208000000 -0.027094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.314827000000 -0.057359000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.393936000000 -0.093895000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.196918000000 -0.121091000000 0.000000000000 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
|
|
|
|
6.250000000000 1.370000000000 0.367200000000 0.119200000000 0.044740000000 0.017950000000 0.007500000000
|
|
|
|
0.003388000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019316000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.235118000000 0.119404000000 0.060639000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.163775000000 0.075910000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 7 4 3 2
|
|
15 9 4 3 2
|
|
|
|
29493.000000000000 4417.101000000000 1005.223000000000 284.700900000000 92.865430000000 33.511790000000 13.041800000000 5.357536000000 2.279338000000 0.993990000000 0.433471000000 0.095566000000 0.044657000000 0.020633000000 0.006100000000
|
|
|
|
0.000018000000 -0.000003000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000141000000 -0.000022000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000739000000 -0.000115000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003107000000 -0.000487000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011135000000 -0.001746000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034670000000 -0.005520000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.092171000000 -0.014928000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.199576000000 -0.034206000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.328836000000 -0.062155000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345975000000 -0.095902000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
19.663500000000 4.623110000000 1.413780000000 0.473721000000 0.176151000000 0.072675000000 0.032141000000 0.014556000000 0.006500000000
|
|
|
|
0.000540000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003865000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.015171000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
0.326357000000 0.177836000000 0.096905000000 0.052804000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.207628000000 0.121194000000 0.070742000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.196134000000 0.108733000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 1
|
|
6 3
|
|
|
|
16.119574800000 2.936200700000 0.794650500000 0.636289700000 0.147860100000 0.048088700000
|
|
|
|
0.154329000000 0.000000000000
|
|
0.535328100000 0.000000000000
|
|
0.444634500000 0.000000000000
|
|
0.000000000000 -0.099967200000
|
|
0.000000000000 0.399512800000
|
|
0.000000000000 0.700115500000
|
|
|
|
0.636289700000 0.147860100000 0.048088700000
|
|
|
|
0.155916300000
|
|
0.607683700000
|
|
0.391957400000
|
|
|
|
Li:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
6 3
|
|
|
|
36.838200000000 5.481720000000 1.113270000000 0.540205000000 0.102255000000 0.028564500000
|
|
|
|
0.069668600000 0.000000000000 0.000000000000
|
|
0.381346000000 0.000000000000 0.000000000000
|
|
0.681702000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.263127000000 0.000000000000
|
|
0.000000000000 1.143390000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.540205000000 0.102255000000 0.028564500000
|
|
|
|
0.161546000000 0.000000000000
|
|
0.915663000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 4
|
|
|
|
642.418915000000 96.798515300000 22.091121200000 6.201070200000 1.935117700000 0.636735800000 2.324918400000 0.632430400000 0.079053400000 0.035962000000
|
|
|
|
0.002142600000 0.000000000000 0.000000000000
|
|
0.016208900000 0.000000000000 0.000000000000
|
|
0.077315600000 0.000000000000 0.000000000000
|
|
0.245786100000 0.000000000000 0.000000000000
|
|
0.470189000000 0.000000000000 0.000000000000
|
|
0.345470800000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.035091700000 0.000000000000
|
|
0.000000000000 -0.191232800000 0.000000000000
|
|
0.000000000000 1.083987800000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.324918400000 0.632430400000 0.079053400000 0.035962000000
|
|
|
|
0.008941500000 0.000000000000
|
|
0.141009500000 0.000000000000
|
|
0.945363700000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
11 5
|
|
|
|
900.460000000000 134.433000000000 30.436500000000 8.626390000000 2.483320000000 0.303179000000 4.868900000000 0.856924000000 0.243227000000 0.063507000000 0.024368300000
|
|
|
|
0.002287000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017635000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087343400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.280977000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.658741000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118712000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.093329300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.943045000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002798300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.868900000000 0.856924000000 0.243227000000 0.063507000000 0.024368300000
|
|
|
|
0.032766100000 0.000000000000 0.000000000000
|
|
0.159792000000 0.000000000000 0.000000000000
|
|
0.885667000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Li:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
3 2 1
|
|
10 4 1
|
|
|
|
642.418915000000 96.798515300000 22.091121200000 6.201070200000 1.935117700000 0.636735800000 2.324918400000 0.632430400000 0.079053400000 0.035962000000
|
|
|
|
0.002142600000 0.000000000000 0.000000000000
|
|
0.016208900000 0.000000000000 0.000000000000
|
|
0.077315600000 0.000000000000 0.000000000000
|
|
0.245786100000 0.000000000000 0.000000000000
|
|
0.470189000000 0.000000000000 0.000000000000
|
|
0.345470800000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.035091700000 0.000000000000
|
|
0.000000000000 -0.191232800000 0.000000000000
|
|
0.000000000000 1.083987800000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.324918400000 0.632430400000 0.079053400000 0.035962000000
|
|
|
|
0.008941500000 0.000000000000
|
|
0.141009500000 0.000000000000
|
|
0.945363700000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.200000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
900.460000000000 134.433000000000 30.436500000000 8.626390000000 2.483320000000 0.303179000000 4.868900000000 0.856924000000 0.243227000000 0.063507000000 0.024368300000
|
|
|
|
0.002287000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017635000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087343400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.280977000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.658741000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118712000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.093329300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.943045000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002798300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.868900000000 0.856924000000 0.243227000000 0.063507000000 0.024368300000
|
|
|
|
0.032766100000 0.000000000000 0.000000000000
|
|
0.159792000000 0.000000000000 0.000000000000
|
|
0.885667000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.200000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
11 5 1
|
|
|
|
642.418920000000 96.798515000000 22.091121000000 6.201070300000 1.935117700000 0.636735800000 2.324918400000 0.632430600000 0.079053400000 0.035962000000 0.007400000000
|
|
|
|
0.002142600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.016208900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.077315600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.245786000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.470189000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345470800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.035091700000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.191232800000 0.000000000000 0.000000000000
|
|
0.000000000000 1.083987800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.324918400000 0.632430600000 0.079053400000 0.035962000000 0.007400000000
|
|
|
|
0.008941500000 0.000000000000 0.000000000000
|
|
0.141009500000 0.000000000000 0.000000000000
|
|
0.945363700000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.200000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
12 6 1
|
|
|
|
900.460000000000 134.433000000000 30.436500000000 8.626390000000 2.483320000000 0.303179000000 4.868900000000 0.856924000000 0.243227000000 0.063507000000 0.024368300000 0.007400000000
|
|
|
|
0.002287000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017635000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087343400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.280977000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.658741000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.118712000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.093329300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.943045000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002798200000 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
|
|
|
|
4.868900000000 0.856924000000 0.243227000000 0.063507000000 0.024368300000 0.007400000000
|
|
|
|
0.032766100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.159792000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.885667000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.200000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
7 3
|
|
|
|
266.277855160000 40.069783447000 9.055994438900 2.450300905100 0.722095718550 0.052810884721 0.020960948798
|
|
|
|
0.006492015033 0.000000000000 0.000000000000
|
|
0.047747863215 0.000000000000 0.000000000000
|
|
0.202687961110 0.000000000000 0.000000000000
|
|
0.486065748170 0.000000000000 0.000000000000
|
|
0.436269779550 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.450000000000 0.300000000000 0.082000000000
|
|
|
|
0.258600000000 0.000000000000
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
7 3
|
|
|
|
266.277855160000 40.069783447000 9.055994438900 2.450300905100 0.722095718550 0.052810884721 0.020960948798
|
|
|
|
0.006492015033 0.000000000000 0.000000000000
|
|
0.047747863215 0.000000000000 0.000000000000
|
|
0.202687961110 0.000000000000 0.000000000000
|
|
0.486065748170 0.000000000000 0.000000000000
|
|
0.436269779550 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.450000000000 0.300000000000 0.082000000000
|
|
|
|
0.258600000000 0.000000000000
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
5 3
|
|
11 3
|
|
|
|
6269.262801000000 940.316124310000 214.221075280000 60.759840184000 19.915152032000 7.317150979700 2.972467421600 1.263985231400 0.514274899530 0.077030885901 0.028938896433
|
|
|
|
0.000205409688 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001591655409 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008286982971 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033856374249 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111032258760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274493833290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237924564110 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.307654119240 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
|
|
|
|
0.400000000000 0.060000000000 3.327000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Li:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 3 1
|
|
11 3 1
|
|
|
|
6269.262801000000 940.316124310000 214.221075280000 60.759840184000 19.915152032000 7.317150979700 2.972467421600 1.263985231400 0.514274899530 0.077030885901 0.028938896433
|
|
|
|
0.000205409688 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001591655409 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008286982971 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033856374249 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111032258760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274493833290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237924564110 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.307654119240 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
|
|
|
|
0.400000000000 0.060000000000 3.327000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.131900000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
15 6 2 1
|
|
|
|
14853.977085000000 2225.223647700000 504.887390080000 142.458475480000 46.315599580000 16.655335474000 6.433118619900 2.602704385800 1.089724540500 4.423659597100 1.235639499000 0.460674706020 0.096617166955 0.045915452296 0.021140048730
|
|
|
|
0.000042711389 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000332353108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001751843665 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007347799585 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.025899837683 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076670682431 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.182760757650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326554340380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.370004298280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111209879210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.799873358620 0.000000000000 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
|
|
|
|
3.260510920600 0.650030431150 0.169416710730 0.055732343767 0.020489959241 3.327000000000
|
|
|
|
0.008650474902 0.000000000000 0.000000000000 0.000000000000
|
|
0.047614123736 0.000000000000 0.000000000000 0.000000000000
|
|
0.210011380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.230000000000 0.075700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.135000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
15 6 2 1
|
|
|
|
14853.977085000000 2225.223647700000 504.887390080000 142.458475480000 46.315599580000 16.655335474000 6.433118619900 2.602704385800 1.089724540500 4.423659597100 1.235639499000 0.460674706020 0.096617166955 0.045915452296 0.021140048730
|
|
|
|
0.000042711389 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000332353108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001751843665 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007347799585 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.025899837683 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076670682431 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.182760757650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326554340380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.370004298280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111209879210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.799873358620 0.000000000000 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
|
|
|
|
3.260510920600 0.650030431150 0.169416710730 0.055732343767 0.020489959241 3.327000000000
|
|
|
|
0.008650474902 0.000000000000 0.000000000000 0.000000000000
|
|
0.047614123736 0.000000000000 0.000000000000 0.000000000000
|
|
0.210011380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.230000000000 0.075700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.135000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 3
|
|
7 4
|
|
|
|
266.277855160000 40.069783447000 9.055994438900 2.450300905100 0.722095718550 0.052810884721 0.020960948798
|
|
|
|
0.006492015033 0.000000000000 0.000000000000
|
|
0.047747863215 0.000000000000 0.000000000000
|
|
0.202687961110 0.000000000000 0.000000000000
|
|
0.486065748170 0.000000000000 0.000000000000
|
|
0.436269779550 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.450000000000 0.300000000000 0.082000000000 0.026347662457
|
|
|
|
0.258600000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Li:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
5 4
|
|
11 4
|
|
|
|
6269.262801000000 940.316124310000 214.221075280000 60.759840184000 19.915152032000 7.317150979700 2.972467421600 1.263985231400 0.514274899530 0.077030885901 0.028938896433
|
|
|
|
0.000205409688 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001591655409 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008286982971 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033856374249 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111032258760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274493833290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237924564110 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.307654119240 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
|
|
|
|
0.400000000000 0.060000000000 3.327000000000 0.020097234766
|
|
|
|
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
|
|
|
|
Li:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
11 4 1
|
|
|
|
6269.262801000000 940.316124310000 214.221075280000 60.759840184000 19.915152032000 7.317150979700 2.972467421600 1.263985231400 0.514274899530 0.077030885901 0.028938896433
|
|
|
|
0.000205409688 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001591655409 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008286982971 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033856374249 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111032258760 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274493833290 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.237924564110 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.307654119240 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
|
|
|
|
0.400000000000 0.060000000000 3.327000000000 0.020097234766
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.131900000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
15 6 2 1
|
|
|
|
14853.977085000000 2225.223647700000 504.887390080000 142.458475480000 46.315599580000 16.655335474000 6.433118619900 2.602704385800 1.089724540500 4.423659597100 1.235639499000 0.460674706020 0.096617166955 0.045915452296 0.021140048730
|
|
|
|
0.000042711389 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000332353108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001751843665 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007347799585 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.025899837683 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076670682431 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.182760757650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326554340380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.370004298280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111209879210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.799873358620 0.000000000000 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
|
|
|
|
3.260510920600 0.650030431150 0.169416710730 0.055732343767 0.020489959241 3.327000000000
|
|
|
|
0.008650474902 0.000000000000 0.000000000000 0.000000000000
|
|
0.047614123736 0.000000000000 0.000000000000 0.000000000000
|
|
0.210011380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.230000000000 0.075700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.135000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 4 2 1
|
|
15 6 2 1
|
|
|
|
14853.977085000000 2225.223647700000 504.887390080000 142.458475480000 46.315599580000 16.655335474000 6.433118619900 2.602704385800 1.089724540500 4.423659597100 1.235639499000 0.460674706020 0.096617166955 0.045915452296 0.021140048730
|
|
|
|
0.000042711389 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000332353108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001751843665 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.007347799585 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.025899837683 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076670682431 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.182760757650 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.326554340380 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.370004298280 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.111209879210 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.799873358620 0.000000000000 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
|
|
|
|
3.260510920600 0.650030431150 0.169416710730 0.055732343767 0.020489959241 3.327000000000
|
|
|
|
0.008650474902 0.000000000000 0.000000000000 0.000000000000
|
|
0.047614123736 0.000000000000 0.000000000000 0.000000000000
|
|
0.210011380000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.230000000000 0.075700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.135000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
10 4
|
|
|
|
921.300000000000 138.700000000000 31.940000000000 9.353000000000 3.158000000000 1.157000000000 0.444600000000 0.444600000000 0.076660000000 0.028640000000
|
|
|
|
0.001367000000 0.000000000000 0.000000000000
|
|
0.010425000000 0.000000000000 0.000000000000
|
|
0.049859000000 0.000000000000 0.000000000000
|
|
0.160701000000 0.000000000000 0.000000000000
|
|
0.344604000000 0.000000000000 0.000000000000
|
|
0.425197000000 0.000000000000 0.000000000000
|
|
0.169468000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.222311000000 0.000000000000
|
|
0.000000000000 1.116477000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.488000000000 0.266700000000 0.072010000000 0.023700000000
|
|
|
|
0.038770000000 0.000000000000
|
|
0.236257000000 0.000000000000
|
|
0.830448000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 5 4 2
|
|
7 5 4 2
|
|
|
|
30.407500000000 7.588050000000 2.566800000000 0.787336000000 0.345354000000 0.160474000000 0.092345500000
|
|
|
|
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
|
|
|
|
6.715980000000 2.332640000000 0.772809000000 0.183739000000 0.078394600000
|
|
|
|
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
|
|
|
|
1.492840000000 0.575267000000 0.241521000000 0.142015000000
|
|
|
|
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
|
|
|
|
1.617750000000 0.361631000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 6 5 3 1
|
|
8 6 5 3 1
|
|
|
|
98.020900000000 20.490600000000 6.230050000000 1.979950000000 0.812480000000 0.302821000000 0.132817000000 0.068715100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.981530000000 2.742120000000 0.995132000000 0.455449000000 0.190615000000 0.085920300000
|
|
|
|
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
|
|
|
|
3.908950000000 0.950364000000 0.273703000000 0.148839000000 0.074647700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.979494000000 0.362171000000 0.182526000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.300000000000
|
|
|
|
1.000000000000
|
|
|
|
Li:cc-pVQZ-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
|
|
|
|
109.055000000000 20.878300000000 6.486990000000 1.954500000000 1.040230000000 0.429079000000 0.161718000000 0.082928200000
|
|
|
|
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
|
|
|
|
17.549400000000 5.444220000000 1.875610000000 0.775204000000 0.371484000000 0.163201000000 0.076565000000
|
|
|
|
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
|
|
|
|
6.801790000000 2.217260000000 1.007600000000 0.497801000000 0.202532000000 0.118060000000
|
|
|
|
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
|
|
|
|
2.785790000000 1.034420000000 0.532421000000 0.277415000000 0.117090000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.973573000000 0.413563000000 0.203462000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.428565000000
|
|
|
|
1.000000000000
|
|
|
|
Li:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
10 8 7 6 4 3 1
|
|
10 8 7 6 4 3 1
|
|
|
|
115.553000000000 24.228600000000 7.795370000000 2.891360000000 1.423940000000 0.705917000000 0.380123000000 0.246901000000 0.123532000000 0.064288100000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
20.093900000000 6.081490000000 2.347260000000 1.029950000000 0.520190000000 0.223276000000 0.121261000000 0.072777500000
|
|
|
|
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
|
|
|
|
6.963580000000 2.681530000000 1.351630000000 0.771893000000 0.339644000000 0.173452000000 0.101078000000
|
|
|
|
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
|
|
|
|
3.229490000000 1.349290000000 0.764640000000 0.415519000000 0.259280000000 0.156013000000
|
|
|
|
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
|
|
|
|
1.819640000000 0.856517000000 0.434910000000 0.196188000000
|
|
|
|
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
|
|
|
|
1.185280000000 0.598672000000 0.427119000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.598672000000
|
|
|
|
1.000000000000
|
|
|
|
Li:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 10 8 5 2
|
|
13 10 8 5 2
|
|
|
|
224.500000000000 98.020900000000 42.799600000000 20.490600000000 9.806090000000 6.230050000000 1.979950000000 1.321560000000 0.812480000000 0.302821000000 0.132817000000 0.068715000000 0.013363000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
28.402900000000 9.981530000000 5.349280000000 2.742120000000 1.492800000000 0.995132000000 0.455449000000 0.190615000000 0.085920000000 0.023297000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
8.860600000000 3.908950000000 1.710860000000 0.950364000000 0.273703000000 0.148839000000 0.074648000000 0.064168000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.649050000000 0.979494000000 0.362171000000 0.182526000000 0.094206000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.300000000000 0.160856000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 5 1
|
|
9 5 3
|
|
|
|
85.451043080000 17.875674410000 4.471933760000 2.715448890000 1.181735440000 0.428376290000 0.168385430000 0.105065780000 0.043326330000
|
|
|
|
0.253242360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.432980300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.907720730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237539130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.447711220000 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
|
|
|
|
7.134624290000 2.650729280000 0.687662240000 0.336801610000 0.158525790000
|
|
|
|
0.212731380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.388159920000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.434727170000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.669559760000 0.632956350000 0.147631750000
|
|
|
|
-0.768398210000
|
|
1.774496820000
|
|
1.230180180000
|
|
|
|
Li:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 5 1
|
|
9 5 3
|
|
|
|
85.451043080000 17.875674410000 4.471933760000 2.715448890000 1.181735440000 0.428376290000 0.168385430000 0.105065780000 0.043326330000
|
|
|
|
0.253242360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.432980300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.907720730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237539130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.447711220000 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
|
|
|
|
7.134624290000 2.650729280000 0.687662240000 0.336801610000 0.158525790000
|
|
|
|
0.212731380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.388159920000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.434727170000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.669559760000 0.632956350000 0.147631750000
|
|
|
|
-0.768398210000
|
|
1.774496820000
|
|
1.230180180000
|
|
|
|
Li:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
9 5 3
|
|
9 5 3
|
|
|
|
85.451043080000 17.875674410000 4.471933760000 2.715448890000 1.181735440000 0.428376290000 0.168385430000 0.105065780000 0.043326330000
|
|
|
|
0.253242360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.432980300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.907720730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.237539130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.447711220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
7.134624290000 2.650729280000 0.687662240000 0.336801610000 0.158525790000
|
|
|
|
0.212731380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.388159920000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.434727170000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.669559760000 0.632956350000 0.147631750000
|
|
|
|
-0.768398210000 0.000000000000 0.000000000000
|
|
0.000000000000 1.774496820000 0.000000000000
|
|
0.000000000000 0.000000000000 1.230180180000
|
|
|
|
Li:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 6 3 1
|
|
9 6 3 1
|
|
|
|
85.451000000000 17.875700000000 4.471930000000 2.715450000000 1.181740000000 0.428376000000 0.168385000000 0.105066000000 0.043326300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
13.034600000000 5.000230000000 2.543940000000 1.073500000000 0.375679000000 0.104997000000
|
|
|
|
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
|
|
|
|
3.503430000000 0.765298000000 0.165761000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.198604000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 2
|
|
9 7 5 4 2
|
|
|
|
108.617000000000 22.539700000000 8.370250000000 3.784460000000 2.432130000000 0.983859000000 0.445969000000 0.163467000000 0.074577000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
13.798400000000 4.796200000000 2.398530000000 0.446998000000 0.256322000000 0.109607000000 0.055929900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.061400000000 0.722639000000 0.271506000000 0.125992000000 0.060219300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.994707000000 0.325262000000 0.186448000000 0.063963600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.663344000000 0.207545000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 2
|
|
9 7 5 4 2
|
|
|
|
108.617000000000 22.539700000000 8.370250000000 3.784460000000 2.432130000000 0.983859000000 0.445969000000 0.163467000000 0.074577000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
13.798400000000 4.796200000000 2.398530000000 0.446998000000 0.256322000000 0.109607000000 0.055929900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.061400000000 0.722639000000 0.271506000000 0.125992000000 0.060219300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.994707000000 0.325262000000 0.186448000000 0.063963600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.663344000000 0.207545000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 6 2
|
|
10 6 4
|
|
|
|
85.451043080000 17.875674410000 4.471933760000 2.715448890000 1.181735440000 0.428376290000 0.168385430000 0.105065780000 0.043326330000 0.016653300000
|
|
|
|
0.253242360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.432980300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.907720730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.237539130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.447711220000 0.000000000000 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
|
|
|
|
7.134624290000 2.650729280000 0.687662240000 0.336801610000 0.158525790000 0.044118400000
|
|
|
|
0.212731380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.388159920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.434727170000 0.000000000000 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
|
|
|
|
3.669559760000 0.632956350000 0.147631750000 0.050342600000
|
|
|
|
-0.768398210000 0.000000000000
|
|
1.774496820000 0.000000000000
|
|
1.230180180000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
3
|
|
0 1 2
|
|
10 6 4
|
|
10 6 4
|
|
|
|
85.451043080000 17.875674410000 4.471933760000 2.715448890000 1.181735440000 0.428376290000 0.168385430000 0.105065780000 0.043326330000 0.003429150000
|
|
|
|
0.253242360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.432980300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.907720730000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.237539130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.447711220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.134624290000 2.650729280000 0.687662240000 0.336801610000 0.158525790000 0.045835500000
|
|
|
|
0.212731380000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.388159920000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.434727170000 0.000000000000 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
|
|
|
|
3.669559760000 0.632956350000 0.147631750000 0.050342700000
|
|
|
|
-0.768398210000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.774496820000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.230180180000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Li:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 7 4 1
|
|
10 7 4 1
|
|
|
|
85.451000000000 17.875700000000 4.471930000000 2.715450000000 1.181740000000 0.428376000000 0.168385000000 0.105066000000 0.043326300000 0.003429150000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
13.034600000000 5.000230000000 2.543940000000 1.073500000000 0.375679000000 0.104997000000 0.045835500000
|
|
|
|
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
|
|
|
|
3.503430000000 0.765298000000 0.165761000000 0.050342700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.198604000000
|
|
|
|
1.000000000000
|
|
|
|
Li:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 5 4 2
|
|
9 7 5 4 2
|
|
|
|
108.617000000000 22.539700000000 8.370250000000 3.784460000000 2.432130000000 0.983859000000 0.445969000000 0.163467000000 0.074577000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
13.798400000000 4.796200000000 2.398530000000 0.446998000000 0.256322000000 0.109607000000 0.055929900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.061400000000 0.722639000000 0.271506000000 0.125992000000 0.060219300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.994707000000 0.325262000000 0.186448000000 0.063963600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.663344000000 0.207545000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 5 3 2
|
|
10 7 4 2
|
|
|
|
188.569986500000 57.062030900000 19.061045700000 6.997162500000 2.803303000000 1.213845000000 0.560847200000 0.272171600000 0.136192200000 0.068863800000
|
|
|
|
0.059285056600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.182607265400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.496179814200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.735139339100 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.420137611700 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
9.081682300000 3.421220700000 1.415201200000 0.633732800000 0.301571700000 0.149114100000 0.074703300000
|
|
|
|
0.310004163500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.560987012600 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.656790127400 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.391148128900 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.069432414300 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.365059500000 0.676665000000 0.338817800000 0.170225700000
|
|
|
|
0.643260566500 0.000000000000 0.000000000000
|
|
0.668661715200 0.000000000000 0.000000000000
|
|
0.000000000000 -0.215626697300 0.000000000000
|
|
0.000000000000 0.000000000000 0.252295058300
|
|
|
|
0.605901200000 0.173114600000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 4 3 1 1
|
|
12 5 4 2 1
|
|
|
|
498.368973000000 162.934273800000 57.324673500000 21.642731400000 8.734537500000 3.749103900000 1.700675400000 0.809085900000 0.400093300000 0.203579300000 0.105420100000 0.054913900000
|
|
|
|
0.020790800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.054217700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.177678300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.418115000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.653524500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.549261800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.170142500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.009754800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.005015200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.023220000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.013453500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000664700000
|
|
|
|
10.702469600000 3.655154300000 1.246401300000 0.424628200000 0.144619200000
|
|
|
|
0.007292300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006094000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.017252900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.016002600000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -0.019511100000
|
|
|
|
1.151064700000 0.601911200000 0.310957300000 0.160003200000
|
|
|
|
-0.001431400000 0.000000000000 0.000000000000
|
|
0.003896900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.002468300000 0.000000000000
|
|
0.000000000000 0.000000000000 0.003645100000
|
|
|
|
0.596791800000 0.179068700000
|
|
|
|
0.001049400000
|
|
0.000646800000
|
|
|
|
1.046013000000
|
|
|
|
-0.000197100000
|
|
|
|
Li:cc-pVDZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 1
|
|
4 4 4 3 1
|
|
|
|
0.353712600000 0.212588700000 0.057474700000 0.021027200000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.399717100000 0.107510100000 0.037934700000 0.014091900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.564243700000 0.211904000000 0.091768800000 0.034991500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.553897700000 0.295573200000 0.085173400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.269019200000
|
|
|
|
1.000000000000
|
|
|
|
Li:cc-pVTZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 4 4 3 2
|
|
4 4 4 3 2
|
|
|
|
0.284489500000 0.065190100000 0.030579300000 0.009960900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.798418900000 0.242035900000 0.067684200000 0.029635700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.736942100000 0.167291800000 0.084728100000 0.039833700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.792560000000 0.221958800000 0.125654400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.624334300000 0.296487800000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Li:cc-pVQZ-F12-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
4 4 4 3 2 1
|
|
4 4 4 3 2 1
|
|
|
|
0.845198500000 0.248879000000 0.064650000000 0.030161900000
|
|
|
|
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
|
|
|
|
1.085754200000 0.229783400000 0.109595200000 0.044373900000
|
|
|
|
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
|
|
|
|
2.506925600000 1.218996400000 0.637543400000 0.069431500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.682184800000 0.269873700000 0.054369600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.789575900000 0.254819800000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.214635400000
|
|
|
|
1.000000000000
|
|
|