mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
5435 lines
676 KiB
Plaintext
Executable File
5435 lines
676 KiB
Plaintext
Executable File
Al:cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
12 8 1
|
|
|
|
64150.000000000000 9617.000000000000 2189.000000000000 620.500000000000 202.700000000000 73.150000000000 28.550000000000 11.770000000000 3.300000000000 1.173000000000 0.175200000000 0.064730000000
|
|
|
|
0.000290250000 -0.000075800000 0.000017510000 0.000000000000
|
|
0.002250640000 -0.000581790000 0.000134210000 0.000000000000
|
|
0.011645900000 -0.003081130000 0.000712440000 0.000000000000
|
|
0.046737700000 -0.012311200000 0.002843300000 0.000000000000
|
|
0.146299000000 -0.041978100000 0.009768420000 0.000000000000
|
|
0.330283000000 -0.103371000000 0.024185000000 0.000000000000
|
|
0.415861000000 -0.196308000000 0.047499300000 0.000000000000
|
|
0.189253000000 -0.083000200000 0.020362100000 0.000000000000
|
|
0.011588900000 0.541040000000 -0.158788000000 0.000000000000
|
|
-0.001283850000 0.578796000000 -0.311694000000 0.000000000000
|
|
0.000425880000 0.028814700000 0.620147000000 0.000000000000
|
|
-0.000199280000 -0.009537950000 0.520943000000 1.000000000000
|
|
|
|
258.800000000000 60.890000000000 19.140000000000 6.881000000000 2.574000000000 0.957200000000 0.209900000000 0.059860000000
|
|
|
|
0.004068470000 -0.000748050000 0.000000000000
|
|
0.030681500000 -0.005457960000 0.000000000000
|
|
0.129149000000 -0.024537100000 0.000000000000
|
|
0.320831000000 -0.058213800000 0.000000000000
|
|
0.453815000000 -0.098375600000 0.000000000000
|
|
0.275066000000 -0.026006400000 0.000000000000
|
|
0.019080700000 0.464020000000 0.000000000000
|
|
-0.003128480000 0.648870000000 1.000000000000
|
|
|
|
0.189000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 2 1
|
|
15 9 2 1
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 5.850000000000 2.542000000000 1.057000000000 0.293100000000 0.145500000000 0.056500000000
|
|
|
|
0.000067880000 -0.000017640000 0.000004070000 0.000000000000 0.000000000000
|
|
0.000527150000 -0.000137200000 0.000031660000 0.000000000000 0.000000000000
|
|
0.002762030000 -0.000718910000 0.000166120000 0.000000000000 0.000000000000
|
|
0.011472800000 -0.003011460000 0.000694990000 0.000000000000 0.000000000000
|
|
0.039818800000 -0.010601400000 0.002455110000 0.000000000000 0.000000000000
|
|
0.115040000000 -0.032134500000 0.007445980000 0.000000000000 0.000000000000
|
|
0.260887000000 -0.080315600000 0.018825300000 0.000000000000 0.000000000000
|
|
0.396386000000 -0.156794000000 0.037277200000 0.000000000000 0.000000000000
|
|
0.284597000000 -0.168376000000 0.041949600000 0.000000000000 0.000000000000
|
|
0.044458300000 0.126879000000 -0.035437500000 0.000000000000 0.000000000000
|
|
-0.004898380000 0.561494000000 -0.175132000000 0.000000000000 0.000000000000
|
|
0.002612530000 0.436613000000 -0.276203000000 0.000000000000 0.000000000000
|
|
-0.001089150000 0.035729300000 0.108729000000 1.000000000000 0.000000000000
|
|
0.000722070000 -0.011456300000 0.652809000000 0.000000000000 0.000000000000
|
|
-0.000178490000 0.002202010000 0.394587000000 0.000000000000 1.000000000000
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.869000000000 1.961000000000 0.783400000000 0.188800000000 0.055570000000
|
|
|
|
0.001627860000 -0.000286340000 0.000000000000 0.000000000000
|
|
0.013068700000 -0.002423080000 0.000000000000 0.000000000000
|
|
0.061234100000 -0.010865800000 0.000000000000 0.000000000000
|
|
0.187870000000 -0.036430700000 0.000000000000 0.000000000000
|
|
0.360452000000 -0.064107400000 0.000000000000 0.000000000000
|
|
0.408454000000 -0.097223900000 0.000000000000 0.000000000000
|
|
0.188640000000 0.014743700000 1.000000000000 0.000000000000
|
|
0.009765140000 0.503448000000 0.000000000000 0.000000000000
|
|
-0.001150570000 0.597984000000 0.000000000000 1.000000000000
|
|
|
|
0.109000000000 0.333000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.244000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 3 2 1
|
|
16 11 3 2 1
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 5.180000000000 2.265000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000
|
|
|
|
0.000027820000 -0.000007240000 0.000001670000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000216330000 -0.000056170000 0.000012960000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001137540000 -0.000296530000 0.000068510000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004796350000 -0.001249130000 0.000288270000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017238900000 -0.004551010000 0.001052760000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053806600000 -0.014439300000 0.003338780000 0.000000000000 0.000000000000 0.000000000000
|
|
0.141326000000 -0.040346400000 0.009392170000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289268000000 -0.092261800000 0.021604700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384825000000 -0.164510000000 0.039587300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232852000000 -0.141296000000 0.034918000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.195365000000 -0.052841500000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005740000 0.572475000000 -0.191878000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666730000 0.374041000000 -0.254115000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000606020000 0.023411900000 0.275070000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000431360000 -0.009051970000 0.604743000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000122920000 0.002111740000 0.287629000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 4.602000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000
|
|
|
|
0.000491750000 -0.000088870000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158430000 -0.000745820000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021253800000 -0.003870250000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076405800000 -0.013935000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194277000000 -0.036686000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334428000000 -0.062779700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.375026000000 -0.078960200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.204041000000 -0.028858900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021373800000 0.238256000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.002021440000 0.551363000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000817250000 0.354385000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.080400000000 0.199000000000 0.494000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.154000000000 0.401000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.357000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 4 3 2 1
|
|
20 12 4 3 2 1
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000
|
|
|
|
0.000002140000 -0.000000560000 0.000000130000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016630000 -0.000004320000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087520000 -0.000022740000 0.000005250000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000368990000 -0.000096010000 0.000022140000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339030000 -0.000348380000 0.000080550000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356360000 -0.001138360000 0.000262510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012895500000 -0.003387440000 0.000784220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820100000 -0.009315050000 0.002150390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 -0.023302300000 0.005419740000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175907000000 -0.052348600000 0.012168600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292091000000 -0.099949900000 0.023682300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.328220000000 -0.150560000000 0.036093700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186927000000 -0.119121000000 0.030328400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031043000000 0.108091000000 -0.030903400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000508920000 0.411129000000 -0.119126000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001488360000 0.457214000000 -0.211145000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000278240000 0.175938000000 -0.157944000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000118750000 0.007706100000 0.339038000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000066150000 -0.001661680000 0.613097000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000017600000 0.000445350000 0.235168000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000
|
|
|
|
0.000208610000 -0.000037190000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001810050000 -0.000328560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009734330000 -0.001742640000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037826600000 -0.006948280000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110898000000 -0.020280700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234295000000 -0.044865700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345245000000 -0.064327800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331430000000 -0.075266600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147064000000 0.000616010000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012141100000 0.287819000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000871640000 0.543030000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000437960000 0.301865000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.317000000000 0.526000000000 0.210000000000 0.084000000000
|
|
|
|
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
|
|
|
|
0.130000000000 0.258000000000 0.513000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.252000000000 0.543000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.446000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 5 4 3 2 1
|
|
21 14 5 4 3 2 1
|
|
|
|
3652000.000000000000 546800.000000000000 124500.000000000000 35440.000000000000 11840.000000000000 4434.000000000000 1812.000000000000 791.500000000000 361.000000000000 169.500000000000 81.680000000000 40.280000000000 20.250000000000 10.230000000000 4.802000000000 2.339000000000 1.163000000000 0.588200000000 0.231100000000 0.102700000000 0.045210000000
|
|
|
|
0.000001900000 -0.000000500000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014500000 -0.000003800000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000076200000 -0.000019800000 0.000004600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000315800000 -0.000082100000 0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001097400000 -0.000285800000 0.000065900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003369700000 -0.000878500000 0.000203100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009322200000 -0.002448200000 0.000564700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023799200000 -0.006310000000 0.001462000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056819100000 -0.015485400000 0.003579400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.122468000000 -0.034958900000 0.008151600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223897000000 -0.070772900000 0.016527600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.313446000000 -0.119423000000 0.028546700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274975000000 -0.148842000000 0.036148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110564000000 -0.059046500000 0.015380400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011921500000 0.216693000000 -0.061214100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000652800000 0.476557000000 -0.151263000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473500000 0.375590000000 -0.223012000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000027000000 0.086658100000 -0.083286400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000017600000 0.002433700000 0.386830000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000010300000 -0.000239100000 0.590432000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000001900000 0.000119800000 0.210075000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2884.000000000000 683.200000000000 222.000000000000 84.820000000000 35.810000000000 16.220000000000 7.702000000000 3.741000000000 1.831000000000 0.887800000000 0.398900000000 0.171800000000 0.072980000000 0.030690000000
|
|
|
|
0.000063800000 -0.000008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000563100000 -0.000065100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003169100000 -0.000399900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013240100000 -0.001536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043340300000 -0.005564400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111950000000 -0.013110600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217796000000 -0.029720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311675000000 -0.034719500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316722000000 -0.055162100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179613000000 -0.002169900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031510900000 0.025156200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000072800000 0.317227000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000659300000 0.097780300000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000141400000 0.716344000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.214300000000 0.944900000000 0.403200000000 0.172100000000 0.073430000000
|
|
|
|
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
|
|
|
|
0.875600000000 0.447200000000 0.228400000000 0.116700000000
|
|
|
|
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
|
|
|
|
0.695200000000 0.377100000000 0.204600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.656000000000 0.330000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.530200000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
64150.000000000000 9617.000000000000 2189.000000000000 620.500000000000 202.700000000000 73.150000000000 28.550000000000 11.770000000000 3.300000000000 1.173000000000 0.175200000000 0.064730000000 4.030000000000
|
|
|
|
0.000290250000 -0.000075800000 0.000017510000 0.000000000000 0.000000000000
|
|
0.002250640000 -0.000581790000 0.000134210000 0.000000000000 0.000000000000
|
|
0.011645900000 -0.003081130000 0.000712440000 0.000000000000 0.000000000000
|
|
0.046737700000 -0.012311200000 0.002843300000 0.000000000000 0.000000000000
|
|
0.146299000000 -0.041978100000 0.009768420000 0.000000000000 0.000000000000
|
|
0.330283000000 -0.103371000000 0.024185000000 0.000000000000 0.000000000000
|
|
0.415861000000 -0.196308000000 0.047499300000 0.000000000000 0.000000000000
|
|
0.189253000000 -0.083000200000 0.020362100000 0.000000000000 0.000000000000
|
|
0.011588900000 0.541040000000 -0.158788000000 0.000000000000 0.000000000000
|
|
-0.001283850000 0.578796000000 -0.311694000000 0.000000000000 0.000000000000
|
|
0.000425880000 0.028814700000 0.620147000000 0.000000000000 0.000000000000
|
|
-0.000199280000 -0.009537950000 0.520943000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
258.800000000000 60.890000000000 19.140000000000 6.881000000000 2.574000000000 0.957200000000 0.209900000000 0.059860000000 1.529000000000
|
|
|
|
0.004068470000 -0.000748050000 0.000000000000 0.000000000000
|
|
0.030681500000 -0.005457960000 0.000000000000 0.000000000000
|
|
0.129149000000 -0.024537100000 0.000000000000 0.000000000000
|
|
0.320831000000 -0.058213800000 0.000000000000 0.000000000000
|
|
0.453815000000 -0.098375600000 0.000000000000 0.000000000000
|
|
0.275066000000 -0.026006400000 0.000000000000 0.000000000000
|
|
0.019080700000 0.464020000000 0.000000000000 0.000000000000
|
|
-0.003128480000 0.648870000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.189000000000 4.725000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 6 4 2
|
|
17 11 4 2
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 5.850000000000 2.542000000000 1.057000000000 0.293100000000 0.145500000000 0.056500000000 1.272000000000 7.488000000000
|
|
|
|
0.000067880000 -0.000017640000 0.000004070000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000527150000 -0.000137200000 0.000031660000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002762030000 -0.000718910000 0.000166120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011472800000 -0.003011460000 0.000694990000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039818800000 -0.010601400000 0.002455110000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.115040000000 -0.032134500000 0.007445980000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260887000000 -0.080315600000 0.018825300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.396386000000 -0.156794000000 0.037277200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284597000000 -0.168376000000 0.041949600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044458300000 0.126879000000 -0.035437500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004898380000 0.561494000000 -0.175132000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002612530000 0.436613000000 -0.276203000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001089150000 0.035729300000 0.108729000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000722070000 -0.011456300000 0.652809000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000178490000 0.002202010000 0.394587000000 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
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.869000000000 1.961000000000 0.783400000000 0.188800000000 0.055570000000 2.202000000000 5.548000000000
|
|
|
|
0.001627860000 -0.000286340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013068700000 -0.002423080000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061234100000 -0.010865800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.187870000000 -0.036430700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.360452000000 -0.064107400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.408454000000 -0.097223900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188640000000 0.014743700000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009765140000 0.503448000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001150570000 0.597984000000 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
|
|
|
|
0.109000000000 0.333000000000 2.634000000000 8.646000000000
|
|
|
|
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
|
|
|
|
0.244000000000 5.686000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 8 6 4 2
|
|
19 14 6 4 2
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 5.180000000000 2.265000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000 2.437000000000 4.870000000000 9.729000000000
|
|
|
|
0.000027820000 -0.000007240000 0.000001670000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000216330000 -0.000056170000 0.000012960000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001137540000 -0.000296530000 0.000068510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004796350000 -0.001249130000 0.000288270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017238900000 -0.004551010000 0.001052760000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053806600000 -0.014439300000 0.003338780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.141326000000 -0.040346400000 0.009392170000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289268000000 -0.092261800000 0.021604700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384825000000 -0.164510000000 0.039587300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232852000000 -0.141296000000 0.034918000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.195365000000 -0.052841500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005740000 0.572475000000 -0.191878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666730000 0.374041000000 -0.254115000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000606020000 0.023411900000 0.275070000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000431360000 -0.009051970000 0.604743000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000122920000 0.002111740000 0.287629000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 4.602000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000 2.038000000000 4.514000000000 10.000000000000
|
|
|
|
0.000491750000 -0.000088870000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158430000 -0.000745820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021253800000 -0.003870250000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076405800000 -0.013935000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194277000000 -0.036686000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334428000000 -0.062779700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.375026000000 -0.078960200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.204041000000 -0.028858900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021373800000 0.238256000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002021440000 0.551363000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000817250000 0.354385000000 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
|
|
|
|
0.080400000000 0.199000000000 0.494000000000 2.142000000000 5.637000000000 14.835000000000
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000 3.525000000000 9.853000000000
|
|
|
|
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
|
|
|
|
0.357000000000 6.894000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 10 8 6 4 2
|
|
20 12 8 6 4 2
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000
|
|
|
|
0.000002100000 -0.000000600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016600000 -0.000004300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087500000 -0.000022700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000369000000 -0.000096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339000000 -0.000348400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356400000 -0.001138400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012895500000 -0.003387400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820100000 -0.009315100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 -0.023302300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175907000000 -0.052348600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292091000000 -0.099949900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000
|
|
|
|
0.000208600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001810100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009734300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.317000000000 0.526000000000 0.210000000000 0.084000000000 30.240000000000 14.249000000000 6.714200000000 3.163000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.130000000000 0.258000000000 0.513000000000 15.641000000000 6.527000000000 2.724000000000
|
|
|
|
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
|
|
|
|
0.252000000000 0.543000000000 11.830000000000 4.502000000000
|
|
|
|
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
|
|
|
|
0.446000000000 8.508000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pCV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
26 19 10 8 6 4 2
|
|
|
|
3652000.000000000000 546800.000000000000 124500.000000000000 35440.000000000000 11840.000000000000 4434.000000000000 1812.000000000000 791.500000000000 361.000000000000 169.500000000000 81.680000000000 40.280000000000 20.250000000000 10.230000000000 4.802000000000 2.339000000000 1.163000000000 0.588200000000 0.231100000000 0.102700000000 0.045210000000 40.280000000000 20.250000000000 10.230000000000 4.802000000000 2.339000000000
|
|
|
|
0.000001900000 -0.000000500000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014500000 -0.000003800000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000076200000 -0.000019800000 0.000004600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000315800000 -0.000082100000 0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001097400000 -0.000285800000 0.000065900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003369700000 -0.000878500000 0.000203100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009322200000 -0.002448200000 0.000564700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023799200000 -0.006310000000 0.001462000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056819100000 -0.015485400000 0.003579400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.122468000000 -0.034958900000 0.008151600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223897000000 -0.070772900000 0.016527600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.313446000000 -0.119423000000 0.028546700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274975000000 -0.148842000000 0.036148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110564000000 -0.059046500000 0.015380400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011921500000 0.216693000000 -0.061214100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000652800000 0.476557000000 -0.151263000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473500000 0.375590000000 -0.223012000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000027000000 0.086658100000 -0.083286400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000017600000 0.002433700000 0.386830000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000010300000 -0.000239100000 0.590432000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000001900000 0.000119800000 0.210075000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2884.000000000000 683.200000000000 222.000000000000 84.820000000000 35.810000000000 16.220000000000 7.702000000000 3.741000000000 1.831000000000 0.887800000000 0.398900000000 0.171800000000 0.072980000000 0.030690000000 35.810000000000 16.220000000000 7.702000000000 3.741000000000 1.831000000000
|
|
|
|
0.000063800000 -0.000008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000563100000 -0.000065100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003169100000 -0.000399900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013240100000 -0.001536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043340300000 -0.005564400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111950000000 -0.013110600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217796000000 -0.029720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311675000000 -0.034719500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316722000000 -0.055162100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179613000000 -0.002169900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031510900000 0.025156200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000072800000 0.317227000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000659300000 0.097780300000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000141400000 0.716344000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.214300000000 0.944900000000 0.403200000000 0.172100000000 0.073430000000 45.672700000000 25.638800000000 14.392500000000 8.079400000000 4.535400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.875600000000 0.447200000000 0.228400000000 0.116700000000 25.353000000000 12.333200000000 5.999600000000 2.918500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.695200000000 0.377100000000 0.204600000000 17.291100000000 7.839900000000 3.554700000000
|
|
|
|
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
|
|
|
|
0.656000000000 0.330000000000 14.123800000000 5.846100000000
|
|
|
|
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
|
|
|
|
0.530200000000 10.033700000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 2
|
|
13 9 2
|
|
|
|
64150.000000000000 9617.000000000000 2189.000000000000 620.500000000000 202.700000000000 73.150000000000 28.550000000000 11.770000000000 3.300000000000 1.173000000000 0.175200000000 0.064730000000 0.023100000000
|
|
|
|
0.000290250000 -0.000075800000 0.000017510000 0.000000000000 0.000000000000
|
|
0.002250640000 -0.000581790000 0.000134210000 0.000000000000 0.000000000000
|
|
0.011645900000 -0.003081130000 0.000712440000 0.000000000000 0.000000000000
|
|
0.046737700000 -0.012311200000 0.002843300000 0.000000000000 0.000000000000
|
|
0.146299000000 -0.041978100000 0.009768420000 0.000000000000 0.000000000000
|
|
0.330283000000 -0.103371000000 0.024185000000 0.000000000000 0.000000000000
|
|
0.415861000000 -0.196308000000 0.047499300000 0.000000000000 0.000000000000
|
|
0.189253000000 -0.083000200000 0.020362100000 0.000000000000 0.000000000000
|
|
0.011588900000 0.541040000000 -0.158788000000 0.000000000000 0.000000000000
|
|
-0.001283850000 0.578796000000 -0.311694000000 0.000000000000 0.000000000000
|
|
0.000425880000 0.028814700000 0.620147000000 0.000000000000 0.000000000000
|
|
-0.000199280000 -0.009537950000 0.520943000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
258.800000000000 60.890000000000 19.140000000000 6.881000000000 2.574000000000 0.957200000000 0.209900000000 0.059860000000 0.015300000000
|
|
|
|
0.004068470000 -0.000748050000 0.000000000000 0.000000000000
|
|
0.030681500000 -0.005457960000 0.000000000000 0.000000000000
|
|
0.129149000000 -0.024537100000 0.000000000000 0.000000000000
|
|
0.320831000000 -0.058213800000 0.000000000000 0.000000000000
|
|
0.453815000000 -0.098375600000 0.000000000000 0.000000000000
|
|
0.275066000000 -0.026006400000 0.000000000000 0.000000000000
|
|
0.019080700000 0.464020000000 0.000000000000 0.000000000000
|
|
-0.003128480000 0.648870000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.189000000000 0.053500000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 2
|
|
16 10 3 2
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 5.850000000000 2.542000000000 1.057000000000 0.293100000000 0.145500000000 0.056500000000 0.022100000000
|
|
|
|
0.000067884000 -0.000017638000 0.000004073200 0.000000000000 0.000000000000 0.000000000000
|
|
0.000527150000 -0.000137200000 0.000031657000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002762000000 -0.000718910000 0.000166120000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011473000000 -0.003011500000 0.000694990000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039819000000 -0.010601000000 0.002455100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.115040000000 -0.032134000000 0.007446000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260890000000 -0.080316000000 0.018825000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.396390000000 -0.156790000000 0.037277000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284600000000 -0.168380000000 0.041950000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044458000000 0.126880000000 -0.035438000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004898400000 0.561490000000 -0.175130000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002612500000 0.436610000000 -0.276200000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001089200000 0.035729000000 0.108730000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000722070000 -0.011456000000 0.652810000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000178480000 0.002202000000 0.394590000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.869000000000 1.961000000000 0.783400000000 0.188800000000 0.055570000000 0.014600000000
|
|
|
|
0.001627900000 -0.000286340000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013069000000 -0.002423100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061234000000 -0.010866000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.187870000000 -0.036431000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.360450000000 -0.064107000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.408450000000 -0.097224000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188640000000 0.014744000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.009765100000 0.503450000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001150600000 0.597980000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.109000000000 0.333000000000 0.035600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.244000000000 0.085800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 4 3 2
|
|
17 12 4 3 2
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 5.180000000000 2.265000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000 0.018300000000
|
|
|
|
0.000027800000 -0.000007200000 0.000001700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000216300000 -0.000056200000 0.000013000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001137500000 -0.000296500000 0.000068500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004796300000 -0.001249100000 0.000288300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017238900000 -0.004551000000 0.001052800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053806600000 -0.014439300000 0.003338800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.141326000000 -0.040346400000 0.009392200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289268000000 -0.092261800000 0.021604700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384825000000 -0.164510000000 0.039587300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232852000000 -0.141296000000 0.034918000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.195365000000 -0.052841500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005700000 0.572475000000 -0.191878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666700000 0.374041000000 -0.254115000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000606000000 0.023411900000 0.275070000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000431400000 -0.009052000000 0.604743000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000122900000 0.002111700000 0.287629000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 4.602000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000 0.012100000000
|
|
|
|
0.000491800000 -0.000088900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158400000 -0.000745800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021253800000 -0.003870300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076405800000 -0.013935000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194277000000 -0.036686000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334428000000 -0.062779700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.375026000000 -0.078960200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.204041000000 -0.028858900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021373800000 0.238256000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002021400000 0.551363000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000817300000 0.354385000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.494000000000 0.199000000000 0.080400000000 0.028200000000
|
|
|
|
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
|
|
|
|
0.401000000000 0.154000000000 0.058200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.357000000000 0.153000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 5 4 3 2
|
|
21 13 5 4 3 2
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000 0.017700000000
|
|
|
|
0.000002139600 -0.000000556030 0.000000128420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016626000 -0.000004323000 0.000000997510 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087517000 -0.000022741000 0.000005254800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000368990000 -0.000096012000 0.000022145000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339000000 -0.000348380000 0.000080546000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356400000 -0.001138400000 0.000262510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012896000000 -0.003387400000 0.000784220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820000000 -0.009315000000 0.002150400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 -0.023302000000 0.005419700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175910000000 -0.052349000000 0.012169000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292090000000 -0.099950000000 0.023682000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.328220000000 -0.150560000000 0.036094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186930000000 -0.119120000000 0.030328000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031043000000 0.108090000000 -0.030903000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000508920000 0.411130000000 -0.119130000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001488400000 0.457210000000 -0.211140000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000278240000 0.175940000000 -0.157940000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000118750000 0.007706100000 0.339040000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000066150000 -0.001661700000 0.613100000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000017595000 0.000445350000 0.235170000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000 0.011500000000
|
|
|
|
0.000208610000 -0.000037195000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001810000000 -0.000328560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009734300000 -0.001742600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037827000000 -0.006948300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110900000000 -0.020281000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234300000000 -0.044866000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345240000000 -0.064328000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331430000000 -0.075267000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147060000000 0.000616010000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012141000000 0.287820000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000871640000 0.543030000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000437960000 0.301860000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.317000000000 0.526000000000 0.210000000000 0.084000000000 0.029400000000
|
|
|
|
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
|
|
|
|
0.130000000000 0.258000000000 0.513000000000 0.050900000000
|
|
|
|
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
|
|
|
|
0.252000000000 0.543000000000 0.106900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.446000000000 0.227000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV6Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 6 5 4 3 2
|
|
22 15 6 5 4 3 2
|
|
|
|
3652000.000000000000 546800.000000000000 124500.000000000000 35440.000000000000 11840.000000000000 4434.000000000000 1812.000000000000 791.500000000000 361.000000000000 169.500000000000 81.680000000000 40.280000000000 20.250000000000 10.230000000000 4.802000000000 2.339000000000 1.163000000000 0.588200000000 0.231100000000 0.102700000000 0.045210000000 0.017370000000
|
|
|
|
0.000001900000 -0.000000500000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014500000 -0.000003800000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000076200000 -0.000019800000 0.000004600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000315800000 -0.000082100000 0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001097400000 -0.000285800000 0.000065900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003369700000 -0.000878500000 0.000203100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009322200000 -0.002448200000 0.000564700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023799200000 -0.006310000000 0.001462000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056819100000 -0.015485400000 0.003579400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.122468000000 -0.034958900000 0.008151600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223897000000 -0.070772900000 0.016527600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.313446000000 -0.119423000000 0.028546700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274975000000 -0.148842000000 0.036148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110564000000 -0.059046500000 0.015380400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011921500000 0.216693000000 -0.061214100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000652800000 0.476557000000 -0.151263000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473500000 0.375590000000 -0.223012000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000027000000 0.086658100000 -0.083286400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000017600000 0.002433700000 0.386830000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000010300000 -0.000239100000 0.590432000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000001900000 0.000119800000 0.210075000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2884.000000000000 683.200000000000 222.000000000000 84.820000000000 35.810000000000 16.220000000000 7.702000000000 3.741000000000 1.831000000000 0.887800000000 0.398900000000 0.171800000000 0.072980000000 0.030690000000 0.010210000000
|
|
|
|
0.000063800000 -0.000008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000563100000 -0.000065100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003169100000 -0.000399900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013240100000 -0.001536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043340300000 -0.005564400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111950000000 -0.013110600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217796000000 -0.029720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311675000000 -0.034719500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316722000000 -0.055162100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179613000000 -0.002169900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031510900000 0.025156200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000072800000 0.317227000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000659300000 0.097780300000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000141400000 0.716344000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.214300000000 0.944900000000 0.403200000000 0.172100000000 0.073430000000 0.026660000000
|
|
|
|
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
|
|
|
|
0.875600000000 0.447200000000 0.228400000000 0.116700000000 0.046250000000
|
|
|
|
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
|
|
|
|
0.695200000000 0.377100000000 0.204600000000 0.085450000000
|
|
|
|
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
|
|
|
|
0.656000000000 0.330000000000 0.165500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.530200000000 0.299000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
64150.000000000000 9617.000000000000 2189.000000000000 620.500000000000 202.700000000000 73.150000000000 28.550000000000 11.770000000000 3.300000000000 1.173000000000 0.175200000000 0.064730000000 4.030000000000 0.023100000000
|
|
|
|
0.000290250000 -0.000075805000 0.000017508000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002250600000 -0.000581790000 0.000134210000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011646000000 -0.003081100000 0.000712440000 0.000000000000 0.000000000000 0.000000000000
|
|
0.046738000000 -0.012311000000 0.002843300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.146300000000 -0.041978000000 0.009768400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330280000000 -0.103370000000 0.024185000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.415860000000 -0.196310000000 0.047499000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.189250000000 -0.083000000000 0.020362000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011589000000 0.541040000000 -0.158790000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001283800000 0.578800000000 -0.311690000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000425880000 0.028815000000 0.620150000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000199280000 -0.009538000000 0.520940000000 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
|
|
|
|
258.800000000000 60.890000000000 19.140000000000 6.881000000000 2.574000000000 0.957200000000 0.209900000000 0.059860000000 1.529000000000 0.015300000000
|
|
|
|
0.004068500000 -0.000748050000 0.000000000000 0.000000000000 0.000000000000
|
|
0.030682000000 -0.005458000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129150000000 -0.024537000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.320830000000 -0.058214000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.453820000000 -0.098376000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.275070000000 -0.026006000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019081000000 0.464020000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003128500000 0.648870000000 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
|
|
|
|
0.189000000000 4.725000000000 0.053500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 5.850000000000 2.542000000000 1.057000000000 0.293100000000 0.145500000000 0.056500000000 7.488000000000 1.272000000000 0.022100000000
|
|
|
|
0.000067884000 -0.000017638000 0.000004073200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000527150000 -0.000137200000 0.000031657000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002762000000 -0.000718910000 0.000166120000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011473000000 -0.003011500000 0.000694990000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039819000000 -0.010601000000 0.002455100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.115040000000 -0.032134000000 0.007446000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260890000000 -0.080316000000 0.018825000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.396390000000 -0.156790000000 0.037277000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284600000000 -0.168380000000 0.041950000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044458000000 0.126880000000 -0.035438000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004898400000 0.561490000000 -0.175130000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002612500000 0.436610000000 -0.276200000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001089200000 0.035729000000 0.108730000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000722070000 -0.011456000000 0.652810000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000178480000 0.002202000000 0.394590000000 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
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.869000000000 1.961000000000 0.783400000000 0.188800000000 0.055570000000 2.202000000000 5.548000000000 0.014600000000
|
|
|
|
0.001627900000 -0.000286340000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013069000000 -0.002423100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061234000000 -0.010866000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.187870000000 -0.036431000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.360450000000 -0.064107000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.408450000000 -0.097224000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188640000000 0.014744000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009765100000 0.503450000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001150600000 0.597980000000 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
|
|
|
|
0.109000000000 0.333000000000 2.634000000000 8.646000000000 0.035600000000
|
|
|
|
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
|
|
|
|
0.244000000000 5.686000000000 0.085800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 5.180000000000 2.265000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000 9.729000000000 4.870000000000 2.437000000000 0.018300000000
|
|
|
|
0.000027822000 -0.000007237500 0.000001671500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000216330000 -0.000056173000 0.000012964000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001137500000 -0.000296530000 0.000068510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004796400000 -0.001249100000 0.000288270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017239000000 -0.004551000000 0.001052800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053807000000 -0.014439000000 0.003338800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.141330000000 -0.040346000000 0.009392200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289270000000 -0.092262000000 0.021605000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384820000000 -0.164510000000 0.039587000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232850000000 -0.141300000000 0.034918000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.195360000000 -0.052842000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005700000 0.572480000000 -0.191880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666700000 0.374040000000 -0.254120000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000606020000 0.023412000000 0.275070000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000431360000 -0.009052000000 0.604740000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000122920000 0.002111700000 0.287630000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 4.602000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000 10.000000000000 4.514000000000 2.038000000000 0.012100000000
|
|
|
|
0.000491760000 -0.000088870000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158400000 -0.000745820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021254000000 -0.003870200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076406000000 -0.013935000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194280000000 -0.036686000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334430000000 -0.062780000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.375030000000 -0.078960000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.204040000000 -0.028859000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021374000000 0.238260000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002021400000 0.551360000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000817250000 0.354380000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.080400000000 0.199000000000 0.494000000000 14.835000000000 5.637000000000 2.142000000000 0.028200000000
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000 9.853000000000 3.525000000000 0.058200000000
|
|
|
|
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
|
|
|
|
0.357000000000 6.894000000000 0.153000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000 0.017700000000
|
|
|
|
0.000002100000 -0.000000600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016600000 -0.000004300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087500000 -0.000022700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000369000000 -0.000096000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339000000 -0.000348400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356400000 -0.001138400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012895500000 -0.003387400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820100000 -0.009315100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 -0.023302300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175907000000 -0.052348600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292091000000 -0.099949900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000 0.011500000000
|
|
|
|
0.000208600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001810100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009734300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.317000000000 0.526000000000 0.210000000000 0.084000000000 30.240000000000 14.249000000000 6.714200000000 3.163000000000 0.029400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.130000000000 0.258000000000 0.513000000000 15.641000000000 6.527000000000 2.724000000000 0.050900000000
|
|
|
|
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
|
|
|
|
0.252000000000 0.543000000000 11.830000000000 4.502000000000 0.106900000000
|
|
|
|
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
|
|
|
|
0.446000000000 8.508000000000 0.227000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 2
|
|
12 8 2
|
|
|
|
64150.000000000000 9617.000000000000 2189.000000000000 620.500000000000 202.700000000000 73.150000000000 28.550000000000 11.770000000000 3.300000000000 1.173000000000 0.175200000000 0.064730000000
|
|
|
|
0.000290250000 -0.000075805000 0.000017508000 0.000000000000
|
|
0.002250600000 -0.000581790000 0.000134210000 0.000000000000
|
|
0.011646000000 -0.003081100000 0.000712440000 0.000000000000
|
|
0.046738000000 -0.012311000000 0.002843300000 0.000000000000
|
|
0.146300000000 -0.041978000000 0.009768400000 0.000000000000
|
|
0.330280000000 -0.103370000000 0.024185000000 0.000000000000
|
|
0.415860000000 -0.196310000000 0.047499000000 0.000000000000
|
|
0.189250000000 -0.083000000000 0.020362000000 0.000000000000
|
|
0.011589000000 0.541040000000 -0.158790000000 0.000000000000
|
|
-0.001283800000 0.578800000000 -0.311690000000 0.000000000000
|
|
0.000425880000 0.028815000000 0.620150000000 0.000000000000
|
|
-0.000199280000 -0.009538000000 0.520940000000 1.000000000000
|
|
|
|
258.800000000000 60.890000000000 19.140000000000 6.881000000000 2.574000000000 0.957200000000 0.209900000000 0.059860000000
|
|
|
|
0.004068500000 -0.000748050000 0.000000000000
|
|
0.030682000000 -0.005458000000 0.000000000000
|
|
0.129150000000 -0.024537000000 0.000000000000
|
|
0.320830000000 -0.058214000000 0.000000000000
|
|
0.453820000000 -0.098376000000 0.000000000000
|
|
0.275070000000 -0.026006000000 0.000000000000
|
|
0.019081000000 0.464020000000 0.000000000000
|
|
-0.003128500000 0.648870000000 1.000000000000
|
|
|
|
1.195000000000 0.190000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 4 3 1
|
|
15 9 3 1
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 5.850000000000 2.542000000000 1.057000000000 0.293100000000 0.145500000000 0.056500000000
|
|
|
|
0.000067884000 -0.000017638000 0.000004073200 0.000000000000 0.000000000000
|
|
0.000527150000 -0.000137200000 0.000031657000 0.000000000000 0.000000000000
|
|
0.002762000000 -0.000718910000 0.000166120000 0.000000000000 0.000000000000
|
|
0.011473000000 -0.003011500000 0.000694990000 0.000000000000 0.000000000000
|
|
0.039819000000 -0.010601000000 0.002455100000 0.000000000000 0.000000000000
|
|
0.115040000000 -0.032134000000 0.007446000000 0.000000000000 0.000000000000
|
|
0.260890000000 -0.080316000000 0.018825000000 0.000000000000 0.000000000000
|
|
0.396390000000 -0.156790000000 0.037277000000 0.000000000000 0.000000000000
|
|
0.284600000000 -0.168380000000 0.041950000000 0.000000000000 0.000000000000
|
|
0.044458000000 0.126880000000 -0.035438000000 0.000000000000 0.000000000000
|
|
-0.004898400000 0.561490000000 -0.175130000000 0.000000000000 0.000000000000
|
|
0.002612500000 0.436610000000 -0.276200000000 0.000000000000 0.000000000000
|
|
-0.001089200000 0.035729000000 0.108730000000 1.000000000000 0.000000000000
|
|
0.000722070000 -0.011456000000 0.652810000000 0.000000000000 0.000000000000
|
|
-0.000178480000 0.002202000000 0.394590000000 0.000000000000 1.000000000000
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.869000000000 1.961000000000 0.783400000000 0.188800000000 0.055570000000
|
|
|
|
0.001627900000 -0.000286340000 0.000000000000 0.000000000000
|
|
0.013069000000 -0.002423100000 0.000000000000 0.000000000000
|
|
0.061234000000 -0.010866000000 0.000000000000 0.000000000000
|
|
0.187870000000 -0.036431000000 0.000000000000 0.000000000000
|
|
0.360450000000 -0.064107000000 0.000000000000 0.000000000000
|
|
0.408450000000 -0.097224000000 0.000000000000 0.000000000000
|
|
0.188640000000 0.014744000000 1.000000000000 0.000000000000
|
|
0.009765100000 0.503450000000 0.000000000000 0.000000000000
|
|
-0.001150600000 0.597980000000 0.000000000000 1.000000000000
|
|
|
|
1.570000000000 0.333000000000 0.111000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.244000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
6 5 4 2 1
|
|
16 11 4 2 1
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 5.180000000000 2.265000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000
|
|
|
|
0.000027822000 -0.000007237500 0.000001671500 0.000000000000 0.000000000000 0.000000000000
|
|
0.000216330000 -0.000056173000 0.000012964000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001137500000 -0.000296530000 0.000068510000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004796400000 -0.001249100000 0.000288270000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017239000000 -0.004551000000 0.001052800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053807000000 -0.014439000000 0.003338800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.141330000000 -0.040346000000 0.009392200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289270000000 -0.092262000000 0.021605000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384820000000 -0.164510000000 0.039587000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232850000000 -0.141300000000 0.034918000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.195360000000 -0.052842000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005700000 0.572480000000 -0.191880000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666700000 0.374040000000 -0.254120000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000606020000 0.023412000000 0.275070000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000431360000 -0.009052000000 0.604740000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000122920000 0.002111700000 0.287630000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 4.602000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000
|
|
|
|
0.000491760000 -0.000088870000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158400000 -0.000745820000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021254000000 -0.003870200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076406000000 -0.013935000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194280000000 -0.036686000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334430000000 -0.062780000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.375030000000 -0.078960000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.204040000000 -0.028859000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021374000000 0.238260000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.002021400000 0.551360000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000817250000 0.354380000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.970000000000 0.437000000000 0.195000000000 0.080000000000
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.357000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
7 6 5 3 2 1
|
|
20 12 5 3 2 1
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000
|
|
|
|
0.000002139600 -0.000000556030 0.000000128420 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016626000 -0.000004323000 0.000000997510 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087517000 -0.000022741000 0.000005254800 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000368990000 -0.000096012000 0.000022145000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339000000 -0.000348380000 0.000080546000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356400000 -0.001138400000 0.000262510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012896000000 -0.003387400000 0.000784220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820000000 -0.009315000000 0.002150400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 -0.023302000000 0.005419700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175910000000 -0.052349000000 0.012169000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292090000000 -0.099950000000 0.023682000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.328220000000 -0.150560000000 0.036094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186930000000 -0.119120000000 0.030328000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031043000000 0.108090000000 -0.030903000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000508920000 0.411130000000 -0.119130000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001488400000 0.457210000000 -0.211140000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000278240000 0.175940000000 -0.157940000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000118750000 0.007706100000 0.339040000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000066150000 -0.001661700000 0.613100000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000017595000 0.000445350000 0.235170000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000
|
|
|
|
0.000208610000 -0.000037195000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001810000000 -0.000328560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009734300000 -0.001742600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037827000000 -0.006948300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110900000000 -0.020281000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234300000000 -0.044866000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345240000000 -0.064328000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331430000000 -0.075267000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147060000000 0.000616010000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012141000000 0.287820000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000871640000 0.543030000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000437960000 0.301860000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.639000000000 0.588000000000 0.380000000000 0.180000000000 0.072800000000
|
|
|
|
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
|
|
|
|
0.130000000000 0.258000000000 0.513000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.252000000000 0.543000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.446000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
8 7 6 4 3 2 1
|
|
21 14 6 4 3 2 1
|
|
|
|
3652000.000000000000 546800.000000000000 124500.000000000000 35440.000000000000 11840.000000000000 4434.000000000000 1812.000000000000 791.500000000000 361.000000000000 169.500000000000 81.680000000000 40.280000000000 20.250000000000 10.230000000000 4.802000000000 2.339000000000 1.163000000000 0.588200000000 0.231100000000 0.102700000000 0.045210000000
|
|
|
|
0.000001900000 -0.000000500000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014500000 -0.000003800000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000076200000 -0.000019800000 0.000004600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000315800000 -0.000082100000 0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001097400000 -0.000285800000 0.000065900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003369700000 -0.000878500000 0.000203100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009322200000 -0.002448200000 0.000564700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023799200000 -0.006310000000 0.001462000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056819100000 -0.015485400000 0.003579400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.122468000000 -0.034958900000 0.008151600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223897000000 -0.070772900000 0.016527600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.313446000000 -0.119423000000 0.028546700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274975000000 -0.148842000000 0.036148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110564000000 -0.059046500000 0.015380400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011921500000 0.216693000000 -0.061214100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000652800000 0.476557000000 -0.151263000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473500000 0.375590000000 -0.223012000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000027000000 0.086658100000 -0.083286400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000017600000 0.002433700000 0.386830000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000010300000 -0.000239100000 0.590432000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000001900000 0.000119800000 0.210075000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2884.000000000000 683.200000000000 222.000000000000 84.820000000000 35.810000000000 16.220000000000 7.702000000000 3.741000000000 1.831000000000 0.887800000000 0.398900000000 0.171800000000 0.072980000000 0.030690000000
|
|
|
|
0.000063800000 -0.000008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000563100000 -0.000065100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003169100000 -0.000399900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013240100000 -0.001536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043340300000 -0.005564400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111950000000 -0.013110600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217796000000 -0.029720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311675000000 -0.034719500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316722000000 -0.055162100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179613000000 -0.002169900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031510900000 0.025156200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000072800000 0.317227000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000659300000 0.097780300000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
-0.000141400000 0.716344000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.240000000000 0.850000000000 0.749000000000 0.350000000000 0.156000000000 0.066100000000
|
|
|
|
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
|
|
|
|
0.875600000000 0.447200000000 0.228400000000 0.116700000000
|
|
|
|
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
|
|
|
|
0.695200000000 0.377100000000 0.204600000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.656000000000 0.330000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.530200000000
|
|
|
|
1.000000000000
|
|
|
|
Al:aug-cc-pV(D+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 3
|
|
13 9 3
|
|
|
|
64150.000000000000 9617.000000000000 2189.000000000000 620.500000000000 202.700000000000 73.150000000000 28.550000000000 11.770000000000 3.300000000000 1.173000000000 0.175200000000 0.064730000000 0.023100000000
|
|
|
|
0.000290250000 -0.000075805000 0.000017508000 0.000000000000 0.000000000000
|
|
0.002250600000 -0.000581790000 0.000134210000 0.000000000000 0.000000000000
|
|
0.011646000000 -0.003081100000 0.000712440000 0.000000000000 0.000000000000
|
|
0.046738000000 -0.012311000000 0.002843300000 0.000000000000 0.000000000000
|
|
0.146300000000 -0.041978000000 0.009768400000 0.000000000000 0.000000000000
|
|
0.330280000000 -0.103370000000 0.024185000000 0.000000000000 0.000000000000
|
|
0.415860000000 -0.196310000000 0.047499000000 0.000000000000 0.000000000000
|
|
0.189250000000 -0.083000000000 0.020362000000 0.000000000000 0.000000000000
|
|
0.011589000000 0.541040000000 -0.158790000000 0.000000000000 0.000000000000
|
|
-0.001283800000 0.578800000000 -0.311690000000 0.000000000000 0.000000000000
|
|
0.000425880000 0.028815000000 0.620150000000 0.000000000000 0.000000000000
|
|
-0.000199280000 -0.009538000000 0.520940000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
258.800000000000 60.890000000000 19.140000000000 6.881000000000 2.574000000000 0.957200000000 0.209900000000 0.059860000000 0.015300000000
|
|
|
|
0.004068500000 -0.000748050000 0.000000000000 0.000000000000
|
|
0.030682000000 -0.005458000000 0.000000000000 0.000000000000
|
|
0.129150000000 -0.024537000000 0.000000000000 0.000000000000
|
|
0.320830000000 -0.058214000000 0.000000000000 0.000000000000
|
|
0.453820000000 -0.098376000000 0.000000000000 0.000000000000
|
|
0.275070000000 -0.026006000000 0.000000000000 0.000000000000
|
|
0.019081000000 0.464020000000 0.000000000000 0.000000000000
|
|
-0.003128500000 0.648870000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.195000000000 0.190000000000 0.055200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV(T+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 2
|
|
16 10 4 2
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 5.850000000000 2.542000000000 1.057000000000 0.293100000000 0.145500000000 0.056500000000 0.022100000000
|
|
|
|
0.000067884000 -0.000017638000 0.000004073200 0.000000000000 0.000000000000 0.000000000000
|
|
0.000527150000 -0.000137200000 0.000031657000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002762000000 -0.000718910000 0.000166120000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011473000000 -0.003011500000 0.000694990000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039819000000 -0.010601000000 0.002455100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.115040000000 -0.032134000000 0.007446000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260890000000 -0.080316000000 0.018825000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.396390000000 -0.156790000000 0.037277000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284600000000 -0.168380000000 0.041950000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044458000000 0.126880000000 -0.035438000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004898400000 0.561490000000 -0.175130000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002612500000 0.436610000000 -0.276200000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001089200000 0.035729000000 0.108730000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000722070000 -0.011456000000 0.652810000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000178480000 0.002202000000 0.394590000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.869000000000 1.961000000000 0.783400000000 0.188800000000 0.055570000000 0.014600000000
|
|
|
|
0.001627900000 -0.000286340000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013069000000 -0.002423100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061234000000 -0.010866000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.187870000000 -0.036431000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.360450000000 -0.064107000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.408450000000 -0.097224000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188640000000 0.014744000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.009765100000 0.503450000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001150600000 0.597980000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.570000000000 0.333000000000 0.111000000000 0.035700000000
|
|
|
|
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
|
|
|
|
0.244000000000 0.085800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV(Q+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
7 6 5 3 2
|
|
17 12 5 3 2
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 5.180000000000 2.265000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000 0.018300000000
|
|
|
|
0.000027822000 -0.000007237500 0.000001671500 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000216330000 -0.000056173000 0.000012964000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001137500000 -0.000296530000 0.000068510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004796400000 -0.001249100000 0.000288270000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017239000000 -0.004551000000 0.001052800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053807000000 -0.014439000000 0.003338800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.141330000000 -0.040346000000 0.009392200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289270000000 -0.092262000000 0.021605000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384820000000 -0.164510000000 0.039587000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232850000000 -0.141300000000 0.034918000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.195360000000 -0.052842000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005700000 0.572480000000 -0.191880000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666700000 0.374040000000 -0.254120000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000606020000 0.023412000000 0.275070000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000431360000 -0.009052000000 0.604740000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000122920000 0.002111700000 0.287630000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 4.602000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000 0.012100000000
|
|
|
|
0.000491760000 -0.000088870000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158400000 -0.000745820000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021254000000 -0.003870200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076406000000 -0.013935000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194280000000 -0.036686000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334430000000 -0.062780000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.375030000000 -0.078960000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.204040000000 -0.028859000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021374000000 0.238260000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002021400000 0.551360000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000817250000 0.354380000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.970000000000 0.437000000000 0.195000000000 0.080000000000 0.027400000000
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000 0.058200000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.357000000000 0.153000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV(5+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
8 7 6 4 3 2
|
|
21 13 6 4 3 2
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000 0.017700000000
|
|
|
|
0.000002139600 -0.000000556030 0.000000128420 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016626000 -0.000004323000 0.000000997510 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087517000 -0.000022741000 0.000005254800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000368990000 -0.000096012000 0.000022145000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339000000 -0.000348380000 0.000080546000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356400000 -0.001138400000 0.000262510000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012896000000 -0.003387400000 0.000784220000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820000000 -0.009315000000 0.002150400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 -0.023302000000 0.005419700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175910000000 -0.052349000000 0.012169000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292090000000 -0.099950000000 0.023682000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.328220000000 -0.150560000000 0.036094000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186930000000 -0.119120000000 0.030328000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031043000000 0.108090000000 -0.030903000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000508920000 0.411130000000 -0.119130000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001488400000 0.457210000000 -0.211140000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000278240000 0.175940000000 -0.157940000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000118750000 0.007706100000 0.339040000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000066150000 -0.001661700000 0.613100000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000017595000 0.000445350000 0.235170000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000 0.011500000000
|
|
|
|
0.000208610000 -0.000037195000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001810000000 -0.000328560000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009734300000 -0.001742600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037827000000 -0.006948300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110900000000 -0.020281000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234300000000 -0.044866000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345240000000 -0.064328000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.331430000000 -0.075267000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.147060000000 0.000616010000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012141000000 0.287820000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000871640000 0.543030000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000437960000 0.301860000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.639000000000 0.588000000000 0.380000000000 0.180000000000 0.072800000000 0.025400000000
|
|
|
|
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
|
|
|
|
0.130000000000 0.258000000000 0.513000000000 0.050900000000
|
|
|
|
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
|
|
|
|
0.252000000000 0.543000000000 0.106900000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.446000000000 0.227000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV(6+d)Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
9 8 7 5 4 3 2
|
|
22 15 7 5 4 3 2
|
|
|
|
3652000.000000000000 546800.000000000000 124500.000000000000 35440.000000000000 11840.000000000000 4434.000000000000 1812.000000000000 791.500000000000 361.000000000000 169.500000000000 81.680000000000 40.280000000000 20.250000000000 10.230000000000 4.802000000000 2.339000000000 1.163000000000 0.588200000000 0.231100000000 0.102700000000 0.045210000000 0.017370000000
|
|
|
|
0.000001900000 -0.000000500000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000014500000 -0.000003800000 0.000000900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000076200000 -0.000019800000 0.000004600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000315800000 -0.000082100000 0.000019000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001097400000 -0.000285800000 0.000065900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003369700000 -0.000878500000 0.000203100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009322200000 -0.002448200000 0.000564700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.023799200000 -0.006310000000 0.001462000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.056819100000 -0.015485400000 0.003579400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.122468000000 -0.034958900000 0.008151600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.223897000000 -0.070772900000 0.016527600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.313446000000 -0.119423000000 0.028546700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.274975000000 -0.148842000000 0.036148400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110564000000 -0.059046500000 0.015380400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011921500000 0.216693000000 -0.061214100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000652800000 0.476557000000 -0.151263000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000473500000 0.375590000000 -0.223012000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000027000000 0.086658100000 -0.083286400000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000017600000 0.002433700000 0.386830000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000010300000 -0.000239100000 0.590432000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000001900000 0.000119800000 0.210075000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2884.000000000000 683.200000000000 222.000000000000 84.820000000000 35.810000000000 16.220000000000 7.702000000000 3.741000000000 1.831000000000 0.887800000000 0.398900000000 0.171800000000 0.072980000000 0.030690000000 0.010210000000
|
|
|
|
0.000063800000 -0.000008000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000563100000 -0.000065100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003169100000 -0.000399900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013240100000 -0.001536900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.043340300000 -0.005564400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.111950000000 -0.013110600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217796000000 -0.029720000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.311675000000 -0.034719500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.316722000000 -0.055162100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.179613000000 -0.002169900000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031510900000 0.025156200000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000072800000 0.317227000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000659300000 0.097780300000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
-0.000141400000 0.716344000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.240000000000 0.850000000000 0.749000000000 0.350000000000 0.156000000000 0.066100000000 0.023700000000
|
|
|
|
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
|
|
|
|
0.875600000000 0.447200000000 0.228400000000 0.116700000000 0.046250000000
|
|
|
|
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
|
|
|
|
0.695200000000 0.377100000000 0.204600000000 0.085450000000
|
|
|
|
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
|
|
|
|
0.656000000000 0.330000000000 0.165500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.530200000000 0.299000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pwCVDZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 3
|
|
14 10 3
|
|
|
|
64150.000000000000 9617.000000000000 2189.000000000000 620.500000000000 202.700000000000 73.150000000000 28.550000000000 11.770000000000 3.599000000000 3.300000000000 1.173000000000 0.175200000000 0.064730000000 0.023100000000
|
|
|
|
0.000290250000 0.000000000000 -0.000075804800 0.000017507800 0.000000000000 0.000000000000
|
|
0.002250640000 0.000000000000 -0.000581791000 0.000134208000 0.000000000000 0.000000000000
|
|
0.011645900000 0.000000000000 -0.003081130000 0.000712442000 0.000000000000 0.000000000000
|
|
0.046737700000 0.000000000000 -0.012311200000 0.002843300000 0.000000000000 0.000000000000
|
|
0.146299000000 0.000000000000 -0.041978100000 0.009768420000 0.000000000000 0.000000000000
|
|
0.330283000000 0.000000000000 -0.103371000000 0.024185000000 0.000000000000 0.000000000000
|
|
0.415861000000 0.000000000000 -0.196308000000 0.047499300000 0.000000000000 0.000000000000
|
|
0.189253000000 0.000000000000 -0.083000200000 0.020362100000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011588900000 0.000000000000 0.541040000000 -0.158788000000 0.000000000000 0.000000000000
|
|
-0.001283850000 0.000000000000 0.578796000000 -0.311694000000 0.000000000000 0.000000000000
|
|
0.000425883000 0.000000000000 0.028814700000 0.620147000000 0.000000000000 0.000000000000
|
|
-0.000199280000 0.000000000000 -0.009537950000 0.520943000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
258.800000000000 60.890000000000 19.140000000000 6.881000000000 2.574000000000 0.957200000000 0.928000000000 0.209900000000 0.059860000000 0.015300000000
|
|
|
|
0.004068470000 0.000000000000 -0.000748053000 0.000000000000 0.000000000000
|
|
0.030681500000 0.000000000000 -0.005457960000 0.000000000000 0.000000000000
|
|
0.129149000000 0.000000000000 -0.024537100000 0.000000000000 0.000000000000
|
|
0.320831000000 0.000000000000 -0.058213800000 0.000000000000 0.000000000000
|
|
0.453815000000 0.000000000000 -0.098375600000 0.000000000000 0.000000000000
|
|
0.275066000000 0.000000000000 -0.026006400000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.019080700000 0.000000000000 0.464020000000 0.000000000000 0.000000000000
|
|
-0.003128480000 0.000000000000 0.648870000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.792000000000 0.189000000000 0.053500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pwCVTZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 7 5 3
|
|
18 12 5 3
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 6.562000000000 5.850000000000 2.542000000000 1.057000000000 0.995000000000 0.293100000000 0.145500000000 0.056500000000 0.022100000000
|
|
|
|
0.000067883600 0.000000000000 -0.000017637700 0.000000000000 0.000000000000 0.000004073150 0.000000000000 0.000000000000
|
|
0.000527149000 0.000000000000 -0.000137195000 0.000000000000 0.000000000000 0.000031656600 0.000000000000 0.000000000000
|
|
0.002762030000 0.000000000000 -0.000718910000 0.000000000000 0.000000000000 0.000166116000 0.000000000000 0.000000000000
|
|
0.011472800000 0.000000000000 -0.003011460000 0.000000000000 0.000000000000 0.000694992000 0.000000000000 0.000000000000
|
|
0.039818800000 0.000000000000 -0.010601400000 0.000000000000 0.000000000000 0.002455110000 0.000000000000 0.000000000000
|
|
0.115040000000 0.000000000000 -0.032134500000 0.000000000000 0.000000000000 0.007445980000 0.000000000000 0.000000000000
|
|
0.260887000000 0.000000000000 -0.080315600000 0.000000000000 0.000000000000 0.018825300000 0.000000000000 0.000000000000
|
|
0.396386000000 0.000000000000 -0.156794000000 0.000000000000 0.000000000000 0.037277200000 0.000000000000 0.000000000000
|
|
0.284597000000 0.000000000000 -0.168376000000 0.000000000000 0.000000000000 0.041949600000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044458300000 0.000000000000 0.126879000000 0.000000000000 0.000000000000 -0.035437500000 0.000000000000 0.000000000000
|
|
-0.004898380000 0.000000000000 0.561494000000 0.000000000000 0.000000000000 -0.175132000000 0.000000000000 0.000000000000
|
|
0.002612530000 0.000000000000 0.436613000000 0.000000000000 0.000000000000 -0.276203000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.001089150000 0.000000000000 0.035729300000 0.000000000000 1.000000000000 0.108729000000 0.000000000000 0.000000000000
|
|
0.000722068000 0.000000000000 -0.011456300000 0.000000000000 0.000000000000 0.652809000000 0.000000000000 0.000000000000
|
|
-0.000178485000 0.000000000000 0.002202010000 0.000000000000 0.000000000000 0.394587000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.871000000000 4.869000000000 1.961000000000 1.811000000000 0.783400000000 0.188800000000 0.055570000000 0.014600000000
|
|
|
|
0.000000000000 0.001627860000 0.000000000000 0.000000000000 -0.000286341000 0.000000000000 0.000000000000
|
|
0.000000000000 0.013068700000 0.000000000000 0.000000000000 -0.002423080000 0.000000000000 0.000000000000
|
|
0.000000000000 0.061234100000 0.000000000000 0.000000000000 -0.010865800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.187870000000 0.000000000000 0.000000000000 -0.036430700000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.360452000000 0.000000000000 0.000000000000 -0.064107400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.408454000000 0.000000000000 0.000000000000 -0.097223900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.188640000000 0.000000000000 1.000000000000 0.014743700000 0.000000000000 0.000000000000
|
|
0.000000000000 0.009765140000 0.000000000000 0.000000000000 0.503448000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.001150570000 0.000000000000 0.000000000000 0.597984000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.487000000000 1.358000000000 0.333000000000 0.109000000000 0.035600000000
|
|
|
|
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
|
|
|
|
1.470000000000 0.244000000000 0.085800000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pwCVQZ
|
|
Dunning's correlation consistent basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 9 7 5 3
|
|
20 15 7 5 3
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 8.549000000000 5.180000000000 3.916000000000 2.265000000000 1.794000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000 0.018300000000
|
|
|
|
0.000027821900 0.000000000000 0.000000000000 0.000000000000 -0.000007237540 0.000000000000 0.000000000000 0.000001671500 0.000000000000 0.000000000000
|
|
0.000216330000 0.000000000000 0.000000000000 0.000000000000 -0.000056173300 0.000000000000 0.000000000000 0.000012964100 0.000000000000 0.000000000000
|
|
0.001137540000 0.000000000000 0.000000000000 0.000000000000 -0.000296528000 0.000000000000 0.000000000000 0.000068510100 0.000000000000 0.000000000000
|
|
0.004796350000 0.000000000000 0.000000000000 0.000000000000 -0.001249130000 0.000000000000 0.000000000000 0.000288274000 0.000000000000 0.000000000000
|
|
0.017238900000 0.000000000000 0.000000000000 0.000000000000 -0.004551010000 0.000000000000 0.000000000000 0.001052760000 0.000000000000 0.000000000000
|
|
0.053806600000 0.000000000000 0.000000000000 0.000000000000 -0.014439300000 0.000000000000 0.000000000000 0.003338780000 0.000000000000 0.000000000000
|
|
0.141326000000 0.000000000000 0.000000000000 0.000000000000 -0.040346400000 0.000000000000 0.000000000000 0.009392170000 0.000000000000 0.000000000000
|
|
0.289268000000 0.000000000000 0.000000000000 0.000000000000 -0.092261800000 0.000000000000 0.000000000000 0.021604700000 0.000000000000 0.000000000000
|
|
0.384825000000 0.000000000000 0.000000000000 0.000000000000 -0.164510000000 0.000000000000 0.000000000000 0.039587300000 0.000000000000 0.000000000000
|
|
0.232852000000 0.000000000000 0.000000000000 0.000000000000 -0.141296000000 0.000000000000 0.000000000000 0.034918000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.000000000000 0.000000000000 0.000000000000 0.195365000000 0.000000000000 0.000000000000 -0.052841500000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005740000 0.000000000000 0.000000000000 0.000000000000 0.572475000000 0.000000000000 0.000000000000 -0.191878000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666730000 0.000000000000 0.000000000000 0.000000000000 0.374041000000 0.000000000000 0.000000000000 -0.254115000000 0.000000000000 0.000000000000
|
|
-0.000606017000 0.000000000000 0.000000000000 0.000000000000 0.023411900000 1.000000000000 0.000000000000 0.275070000000 0.000000000000 0.000000000000
|
|
0.000431355000 0.000000000000 0.000000000000 0.000000000000 -0.009051970000 0.000000000000 1.000000000000 0.604743000000 0.000000000000 0.000000000000
|
|
-0.000122919000 0.000000000000 0.000000000000 0.000000000000 0.002111740000 0.000000000000 0.000000000000 0.287629000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 9.740000000000 4.602000000000 4.468000000000 2.049000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000 0.012100000000
|
|
|
|
0.000000000000 0.000000000000 0.000491755000 0.000000000000 0.000000000000 0.000000000000 -0.000088869500 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.004158430000 0.000000000000 0.000000000000 0.000000000000 -0.000745823000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.021253800000 0.000000000000 0.000000000000 0.000000000000 -0.003870250000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.076405800000 0.000000000000 0.000000000000 0.000000000000 -0.013935000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.194277000000 0.000000000000 0.000000000000 0.000000000000 -0.036686000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.334428000000 0.000000000000 0.000000000000 0.000000000000 -0.062779700000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.375026000000 0.000000000000 0.000000000000 0.000000000000 -0.078960200000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.204041000000 0.000000000000 0.000000000000 0.000000000000 -0.028858900000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.021373800000 0.000000000000 1.000000000000 0.000000000000 0.238256000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.002021440000 0.000000000000 0.000000000000 1.000000000000 0.551363000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000817251000 0.000000000000 0.000000000000 0.000000000000 0.354385000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.960000000000 3.887000000000 1.379000000000 0.494000000000 0.199000000000 0.080400000000 0.028200000000
|
|
|
|
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
|
|
|
|
6.814000000000 1.463000000000 0.401000000000 0.154000000000 0.058200000000
|
|
|
|
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
|
|
|
|
1.645000000000 0.357000000000 0.153000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pwCV5Z
|
|
Dunning's correlation consistent basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 11 9 7 5 3
|
|
21 13 9 7 5 3
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000 0.017700000000
|
|
|
|
0.000002139620 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000000556026 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016626400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000004323030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087516800 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000022741300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000368990000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000096011600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339030000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000348376000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001138360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012895500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.003387440000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.009315050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.023302300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175907000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.052348600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292091000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.099949900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.328220000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.150560000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186927000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 -0.119121000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031043000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.108091000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000508922000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.411129000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001488360000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.457214000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000278241000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.175938000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000118752000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.007706100000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000066150000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.001661680000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000017595400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000445347000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000 0.011500000000
|
|
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000208613000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.001810050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.009734330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.037826600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.110898000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.234295000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.345245000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.331430000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.147064000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.012141100000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.000871639000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000437957000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
23.973000000000 11.415000000000 5.436000000000 2.589000000000 1.317000000000 0.526000000000 0.210000000000 0.084000000000 0.029400000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.513000000000 3.974000000000 1.502000000000 0.513000000000 0.258000000000 0.130000000000 0.050900000000
|
|
|
|
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
|
|
|
|
9.006000000000 1.746000000000 0.543000000000 0.252000000000 0.106900000000
|
|
|
|
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
|
|
|
|
1.830000000000 0.446000000000 0.227000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:cc-pVDZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 6 3
|
|
16 12 3
|
|
|
|
205500.000000000000 30780.000000000000 7006.000000000000 1985.000000000000 649.100000000000 235.000000000000 91.620000000000 37.670000000000 15.910000000000 5.850000000000 2.542000000000 1.057000000000 0.145500000000 0.293100000000 0.056500000000 0.022100000000
|
|
|
|
0.000067900000 -0.000017600000 0.000004100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000527100000 -0.000137200000 0.000031700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002762000000 -0.000718900000 0.000166100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.011472800000 -0.003011500000 0.000695000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.039818800000 -0.010601400000 0.002455100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.115040000000 -0.032134500000 0.007446000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.260887000000 -0.080315600000 0.018825300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.396386000000 -0.156794000000 0.037277200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.284597000000 -0.168376000000 0.041949600000 0.000000000000 0.000000000000 0.000000000000
|
|
0.044458300000 0.126879000000 -0.035437500000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.004898400000 0.561494000000 -0.175132000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002612500000 0.436613000000 -0.276203000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000722100000 -0.011456300000 0.652809000000 0.000000000000 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
|
|
|
|
444.400000000000 105.100000000000 33.470000000000 12.330000000000 4.869000000000 1.961000000000 0.783400000000 0.188800000000 0.055570000000 0.014600000000 3.168100000000 0.343100000000
|
|
|
|
0.001627900000 -0.000286300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.013068700000 -0.002423100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.061234100000 -0.010865800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.187870000000 -0.036430700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.360452000000 -0.064107400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.408454000000 -0.097223900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.188640000000 0.014743700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009765100000 0.503448000000 0.000000000000 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
|
|
|
|
2.010800000000 0.409200000000 0.136300000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:cc-pVTZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
7 7 4 2
|
|
17 13 4 2
|
|
|
|
419600.000000000000 62830.000000000000 14290.000000000000 4038.000000000000 1312.000000000000 470.500000000000 181.800000000000 74.460000000000 31.900000000000 13.960000000000 5.180000000000 2.265000000000 0.966400000000 0.244700000000 0.118400000000 0.050210000000 0.018300000000
|
|
|
|
0.000027800000 -0.000007200000 0.000001700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000216300000 -0.000056200000 0.000013000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001137500000 -0.000296500000 0.000068500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004796300000 -0.001249100000 0.000288300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.017238900000 -0.004551000000 0.001052800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.053806600000 -0.014439300000 0.003338800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.141326000000 -0.040346400000 0.009392200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.289268000000 -0.092261800000 0.021604700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.384825000000 -0.164510000000 0.039587300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232852000000 -0.141296000000 0.034918000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.029333000000 0.195365000000 -0.052841500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.003005700000 0.572475000000 -0.191878000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001666700000 0.374041000000 -0.254115000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
891.300000000000 211.300000000000 68.280000000000 25.700000000000 10.630000000000 4.602000000000 2.015000000000 0.870600000000 0.297200000000 0.110000000000 0.039890000000 0.012100000000 2.525200000000
|
|
|
|
0.000491800000 -0.000088900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004158400000 -0.000745800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.021253800000 -0.003870300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.076405800000 -0.013935000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.194277000000 -0.036686000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334428000000 -0.062779700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.375026000000 -0.078960200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.204041000000 -0.028858900000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
3.021100000000 0.646100000000 0.258600000000 0.103500000000
|
|
|
|
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
|
|
|
|
0.480200000000 0.153800000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pVQZ-F12
|
|
Peterson's F12 basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 8 5 3 2
|
|
21 13 5 3 2
|
|
|
|
3269000.000000000000 489400.000000000000 111400.000000000000 31560.000000000000 10320.000000000000 3731.000000000000 1456.000000000000 604.100000000000 263.500000000000 119.800000000000 56.320000000000 27.190000000000 13.260000000000 6.052000000000 2.981000000000 1.476000000000 0.733400000000 0.244700000000 0.108800000000 0.046720000000 0.017700000000
|
|
|
|
0.000002100000 -0.000000600000 0.000000100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000016600000 -0.000004300000 0.000001000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000087500000 -0.000022700000 0.000005300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000369000000 -0.000096000000 0.000022100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001339000000 -0.000348400000 0.000080500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004356400000 -0.001138400000 0.000262500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.012895500000 -0.003387400000 0.000784200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.034820100000 -0.009315100000 0.002150400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.084353000000 -0.023302300000 0.005419700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.175907000000 -0.052348600000 0.012168600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.292091000000 -0.099949900000 0.023682300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.328220000000 -0.150560000000 0.036093700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.186927000000 -0.119121000000 0.030328400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.031043000000 0.108091000000 -0.030903400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.000508900000 0.411129000000 -0.119126000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001488400000 0.457214000000 -0.211145000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
1461.000000000000 346.200000000000 112.200000000000 42.510000000000 17.720000000000 7.852000000000 3.571000000000 1.637000000000 0.738200000000 0.257700000000 0.097730000000 0.036900000000 0.011500000000
|
|
|
|
0.000208600000 -0.000037200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001810000000 -0.000328600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009734300000 -0.001742600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.037826600000 -0.006948300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.110898000000 -0.020280700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.234295000000 -0.044865700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.345245000000 -0.064327800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
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
|
|
|
|
5.199400000000 1.479200000000 0.599700000000 0.243100000000 0.098600000000
|
|
|
|
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
|
|
|
|
0.783300000000 0.286200000000 0.115700000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.376500000000 0.146100000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:STO-3G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
3 2
|
|
9 6
|
|
|
|
351.421476700000 64.011860700000 17.324107600000 18.899396200000 4.391813200000 1.428354000000 1.395448300000 0.389326500000 0.152379800000
|
|
|
|
0.154329000000 0.000000000000 0.000000000000
|
|
0.535328100000 0.000000000000 0.000000000000
|
|
0.444634500000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.099967200000 0.000000000000
|
|
0.000000000000 0.399512800000 0.000000000000
|
|
0.000000000000 0.700115500000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.219620400000
|
|
0.000000000000 0.000000000000 0.225595400000
|
|
0.000000000000 0.000000000000 0.900398400000
|
|
|
|
18.899396200000 4.391813200000 1.428354000000 1.395448300000 0.389326500000 0.152379800000
|
|
|
|
0.155916300000 0.000000000000
|
|
0.607683700000 0.000000000000
|
|
0.391957400000 0.000000000000
|
|
0.000000000000 0.010587600000
|
|
0.000000000000 0.595167000000
|
|
0.000000000000 0.462001000000
|
|
|
|
Al:3-21G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
9 6
|
|
|
|
775.737000000000 116.952000000000 25.332600000000 29.479600000000 6.633140000000 1.726750000000 0.946160000000 0.202506000000 0.063908800000
|
|
|
|
0.066834700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.389061000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.669468000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.107902000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.146245000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.923730000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.320327000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.184120000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
29.479600000000 6.633140000000 1.726750000000 0.946160000000 0.202506000000 0.063908800000
|
|
|
|
0.117574000000 0.000000000000 0.000000000000
|
|
0.461174000000 0.000000000000 0.000000000000
|
|
0.605535000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.051938300000 0.000000000000
|
|
0.000000000000 0.972660000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:6-31G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
4 3
|
|
16 10
|
|
|
|
13983.100000000000 2098.750000000000 477.705000000000 134.360000000000 42.870900000000 14.518900000000 239.668000000000 57.441900000000 18.285900000000 6.599140000000 2.490490000000 0.944545000000 1.277900000000 0.397590000000 0.160095000000 0.055657700000
|
|
|
|
0.001942700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014859900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.072849400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.246830000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.487258000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.323496000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002926200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.037408300000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.114487000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.115635000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.612595000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.393799000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.227606000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001445800000 0.000000000000
|
|
0.000000000000 0.000000000000 1.092790000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
239.668000000000 57.441900000000 18.285900000000 6.599140000000 2.490490000000 0.944545000000 1.277900000000 0.397590000000 0.160095000000 0.055657700000
|
|
|
|
0.004602900000 0.000000000000 0.000000000000
|
|
0.033199000000 0.000000000000 0.000000000000
|
|
0.136282000000 0.000000000000 0.000000000000
|
|
0.330476000000 0.000000000000 0.000000000000
|
|
0.449146000000 0.000000000000 0.000000000000
|
|
0.265704000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.017512600000 0.000000000000
|
|
0.000000000000 0.244533000000 0.000000000000
|
|
0.000000000000 0.804934000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:6-311G
|
|
Pople's Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
6 5
|
|
13 9
|
|
|
|
54866.489000000001 8211.766500000000 1866.176100000000 531.129340000000 175.117970000000 64.005500000000 64.005500000000 25.292507000000 10.534910000000 3.206711000000 1.152555000000 0.176678000000 0.065237000000
|
|
|
|
0.000839000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006527000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033666000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132902000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.401266000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.531338000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.202305000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624790000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.227439000000 0.000000000000 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
|
|
|
|
259.283620000000 61.076870000000 19.303237000000 7.010882000000 2.673865000000 1.036596000000 0.316819000000 0.114257000000 0.041397000000
|
|
|
|
0.009448000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070974000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295636000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.728219000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.644467000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.417413000000 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
|
|
|
|
Al:6-31G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
16 10 1
|
|
|
|
13983.100000000000 2098.750000000000 477.705000000000 134.360000000000 42.870900000000 14.518900000000 239.668000000000 57.441900000000 18.285900000000 6.599140000000 2.490490000000 0.944545000000 1.277900000000 0.397590000000 0.160095000000 0.055657700000
|
|
|
|
0.001942700000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014859900000 0.000000000000 0.000000000000 0.000000000000
|
|
0.072849400000 0.000000000000 0.000000000000 0.000000000000
|
|
0.246830000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.487258000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.323496000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002926200000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.037408300000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.114487000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.115635000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.612595000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.393799000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.227606000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001445800000 0.000000000000
|
|
0.000000000000 0.000000000000 1.092790000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
239.668000000000 57.441900000000 18.285900000000 6.599140000000 2.490490000000 0.944545000000 1.277900000000 0.397590000000 0.160095000000 0.055657700000
|
|
|
|
0.004602900000 0.000000000000 0.000000000000
|
|
0.033199000000 0.000000000000 0.000000000000
|
|
0.136282000000 0.000000000000 0.000000000000
|
|
0.330476000000 0.000000000000 0.000000000000
|
|
0.449146000000 0.000000000000 0.000000000000
|
|
0.265704000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.017512600000 0.000000000000
|
|
0.000000000000 0.244533000000 0.000000000000
|
|
0.000000000000 0.804934000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.325000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:6-311G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
6 5 1
|
|
13 9 1
|
|
|
|
54866.489000000001 8211.766500000000 1866.176100000000 531.129340000000 175.117970000000 64.005500000000 64.005500000000 25.292507000000 10.534910000000 3.206711000000 1.152555000000 0.176678000000 0.065237000000
|
|
|
|
0.000839000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006527000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033666000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132902000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.401266000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.531338000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.202305000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624790000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.227439000000 0.000000000000 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
|
|
|
|
259.283620000000 61.076870000000 19.303237000000 7.010882000000 2.673865000000 1.036596000000 0.316819000000 0.114257000000 0.041397000000
|
|
|
|
0.009448000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070974000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295636000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.728219000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.644467000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.417413000000 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
|
|
|
|
0.325000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:6-31+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 4 1
|
|
17 11 1
|
|
|
|
13983.100000000000 2098.750000000000 477.705000000000 134.360000000000 42.870900000000 14.518900000000 239.668000000000 57.441900000000 18.285900000000 6.599140000000 2.490490000000 0.944540000000 1.277900000000 0.397590000000 0.160095000000 0.055657700000 0.031800000000
|
|
|
|
0.001942600000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.014859900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.072849400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.246830000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.487258000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.323496000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002926100000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.037408000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.114487000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.115635000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.612595000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.393799000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.227606000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.001445800000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.092790000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
239.668000000000 57.441900000000 18.285900000000 6.599140000000 2.490490000000 0.944540000000 1.277900000000 0.397590000000 0.160095000000 0.055657700000 0.031800000000
|
|
|
|
0.004602800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033199000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.136282000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.330476000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.449146000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.265704000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.017513000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.244533000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.804934000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.325000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:6-311+G*
|
|
Pople's Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
7 6 1
|
|
14 10 1
|
|
|
|
54866.489000000001 8211.766500000000 1866.176100000000 531.129340000000 175.117970000000 64.005500000000 64.005500000000 25.292507000000 10.534910000000 3.206711000000 1.152555000000 0.176678000000 0.065237000000 0.031800000000
|
|
|
|
0.000839000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.006527000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.033666000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.132902000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.401266000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.531338000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.202305000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.624790000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.227439000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
259.283620000000 61.076870000000 19.303237000000 7.010882000000 2.673865000000 1.036596000000 0.316819000000 0.114257000000 0.041397000000 0.031800000000
|
|
|
|
0.009448000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.070974000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.295636000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.728219000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.644467000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.417413000000 0.000000000000 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
|
|
|
|
0.325000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-SV(P)
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
5887.572703000000 885.612259960000 201.136048990000 56.284974674000 17.229551243000 29.340249922000 3.043963042000 1.128553951800 0.142341751600 0.054400192313
|
|
|
|
0.001348334799 0.000000000000 0.000000000000 0.000000000000
|
|
0.010071576809 0.000000000000 0.000000000000 0.000000000000
|
|
0.045132454056 0.000000000000 0.000000000000 0.000000000000
|
|
0.114612680430 0.000000000000 0.000000000000 0.000000000000
|
|
0.101596089430 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.069347454208 0.000000000000 0.000000000000
|
|
0.000000000000 -0.425281176790 0.000000000000 0.000000000000
|
|
0.000000000000 -0.414498322100 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
145.119188090000 33.717894833000 10.369863083000 3.513561603600 1.198005027300 0.265830059130 0.071003361994
|
|
|
|
0.006396337313 0.000000000000 0.000000000000
|
|
0.044189359965 0.000000000000 0.000000000000
|
|
0.155815759930 0.000000000000 0.000000000000
|
|
0.286352869510 0.000000000000 0.000000000000
|
|
0.229214232480 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.300000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-SVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
4 3 1
|
|
10 7 1
|
|
|
|
5887.572703000000 885.612259960000 201.136048990000 56.284974674000 17.229551243000 29.340249922000 3.043963042000 1.128553951800 0.142341751600 0.054400192313
|
|
|
|
0.001348334799 0.000000000000 0.000000000000 0.000000000000
|
|
0.010071576809 0.000000000000 0.000000000000 0.000000000000
|
|
0.045132454056 0.000000000000 0.000000000000 0.000000000000
|
|
0.114612680430 0.000000000000 0.000000000000 0.000000000000
|
|
0.101596089430 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.069347454208 0.000000000000 0.000000000000
|
|
0.000000000000 -0.425281176790 0.000000000000 0.000000000000
|
|
0.000000000000 -0.414498322100 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
145.119188090000 33.717894833000 10.369863083000 3.513561603600 1.198005027300 0.265830059130 0.071003361994
|
|
|
|
0.006396337313 0.000000000000 0.000000000000
|
|
0.044189359965 0.000000000000 0.000000000000
|
|
0.155815759930 0.000000000000 0.000000000000
|
|
0.286352869510 0.000000000000 0.000000000000
|
|
0.229214232480 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.300000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-TZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 2 1
|
|
14 9 3 1
|
|
|
|
37792.550772000002 5668.068216500000 1289.858284100000 364.865960280000 118.576315150000 42.024867605000 15.499501629000 75.208026598000 23.031408972000 3.634879764900 1.606504995700 0.761033945810 0.165567088490 0.060041577113
|
|
|
|
0.000570478887 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004409301654 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022630967411 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088025644295 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252237016120 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.459605471690 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.332778860140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019250560190 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.087906743952 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.342467045350 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.510626605800 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.580710164700 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
452.523031920000 107.081950490000 34.131021255000 12.587037428000 4.981191970400 2.007035090000 0.800837143740 0.201789274720 0.057895550392
|
|
|
|
0.002311081247 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018568641823 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087216237035 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269021015230 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.521283242720 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.602716874940 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
|
|
|
|
1.570000000000 0.333000000000 0.111000000000
|
|
|
|
0.200000000000 0.000000000000
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.244000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-TZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
5 5 3 1
|
|
14 9 3 1
|
|
|
|
37792.550772000002 5668.068216500000 1289.858284100000 364.865960280000 118.576315150000 42.024867605000 15.499501629000 75.208026598000 23.031408972000 3.634879764900 1.606504995700 0.761033945810 0.165567088490 0.060041577113
|
|
|
|
0.000570478887 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004409301654 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022630967411 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088025644295 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252237016120 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.459605471690 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.332778860140 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019250560190 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.087906743952 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.342467045350 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.510626605800 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.580710164700 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
452.523031920000 107.081950490000 34.131021255000 12.587037428000 4.981191970400 2.007035090000 0.800837143740 0.201789274720 0.057895550392
|
|
|
|
0.002311081247 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018568641823 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087216237035 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269021015230 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.521283242720 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.602716874940 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
|
|
|
|
1.570000000000 0.333000000000 0.111000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.244000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
754550.782649999950 112999.389219999997 25715.831759000001 7283.603028300000 2376.000879600000 857.654680870000 334.389225980000 138.485047310000 60.150368808000 27.127610860000 225.365000650000 69.341968124000 26.619335712000 12.349420671000 4.587878599400 2.057133810300 0.908645493950 0.242269880380 0.112481368690 0.048156492817
|
|
|
|
0.000013421336 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000104332108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000548417721 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002308908139 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008330997459 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026417963653 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073443646426 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171840391390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310419800300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356691905960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021522039783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.185317804930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.635331812450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1489.611952200000 353.013992670000 114.407640690000 43.312186111000 18.027322216000 7.967543240300 3.609039954100 1.645608163000 34.731187489000 1.255308363000 0.736355342820 0.246864655590 0.094821971828 0.036214165654
|
|
|
|
0.000201771224 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001750810920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009442470466 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036868004006 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108928740070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232659010040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346435870760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334408098660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.017823073020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.599912639260 0.000000000000 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
|
|
|
|
1.970000000000 0.437000000000 0.195000000000 0.080000000000
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.357000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 6 4 2 1
|
|
20 14 4 2 1
|
|
|
|
754550.782649999950 112999.389219999997 25715.831759000001 7283.603028300000 2376.000879600000 857.654680870000 334.389225980000 138.485047310000 60.150368808000 27.127610860000 225.365000650000 69.341968124000 26.619335712000 12.349420671000 4.587878599400 2.057133810300 0.908645493950 0.242269880380 0.112481368690 0.048156492817
|
|
|
|
0.000013421336 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000104332108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000548417721 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002308908139 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008330997459 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026417963653 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073443646426 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171840391390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310419800300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356691905960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021522039783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.185317804930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.635331812450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1489.611952200000 353.013992670000 114.407640690000 43.312186111000 18.027322216000 7.967543240300 3.609039954100 1.645608163000 34.731187489000 1.255308363000 0.736355342820 0.246864655590 0.094821971828 0.036214165654
|
|
|
|
0.000201771224 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001750810920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009442470466 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036868004006 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108928740070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232659010040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346435870760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334408098660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.017823073020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.599912639260 0.000000000000 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
|
|
|
|
1.970000000000 0.437000000000 0.195000000000 0.080000000000
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.357000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-SVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
3
|
|
0 1 2
|
|
5 3 2
|
|
11 7 2
|
|
|
|
5887.572703000000 885.612259960000 201.136048990000 56.284974674000 17.229551243000 29.340249922000 3.043963042000 1.128553951800 0.142341751600 0.054400192313 0.032535359511
|
|
|
|
0.001348334799 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.010071576809 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.045132454056 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.114612680430 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.101596089430 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.069347454208 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.425281176790 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.414498322100 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
|
|
|
|
145.119188090000 33.717894833000 10.369863083000 3.513561603600 1.198005027300 0.265830059130 0.071003361994
|
|
|
|
0.006396337313 0.000000000000 0.000000000000
|
|
0.044189359965 0.000000000000 0.000000000000
|
|
0.155815759930 0.000000000000 0.000000000000
|
|
0.286352869510 0.000000000000 0.000000000000
|
|
0.229214232480 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.300000000000 0.053071685831
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:def2-TZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 3 1
|
|
15 9 4 1
|
|
|
|
37792.550772000002 5668.068216500000 1289.858284100000 364.865960280000 118.576315150000 42.024867605000 15.499501629000 75.208026598000 23.031408972000 3.634879764900 1.606504995700 0.761033945810 0.165567088490 0.060041577113 0.028536651434
|
|
|
|
0.000570478887 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004409301654 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022630967411 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088025644295 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252237016120 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.459605471690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.332778860140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019250560190 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.087906743952 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.342467045350 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.510626605800 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.580710164700 0.000000000000 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
|
|
|
|
452.523031920000 107.081950490000 34.131021255000 12.587037428000 4.981191970400 2.007035090000 0.800837143740 0.201789274720 0.057895550392
|
|
|
|
0.002311081247 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018568641823 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087216237035 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269021015230 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.521283242720 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.602716874940 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
|
|
|
|
1.570000000000 0.333000000000 0.111000000000 0.041068707243
|
|
|
|
0.200000000000 0.000000000000 0.000000000000
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.244000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-TZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
6 5 4 1
|
|
15 9 4 1
|
|
|
|
37792.550772000002 5668.068216500000 1289.858284100000 364.865960280000 118.576315150000 42.024867605000 15.499501629000 75.208026598000 23.031408972000 3.634879764900 1.606504995700 0.761033945810 0.165567088490 0.060041577113 0.028536651434
|
|
|
|
0.000570478887 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.004409301654 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.022630967411 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088025644295 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.252237016120 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.459605471690 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.332778860140 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.019250560190 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.087906743952 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.342467045350 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.510626605800 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.580710164700 0.000000000000 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
|
|
|
|
452.523031920000 107.081950490000 34.131021255000 12.587037428000 4.981191970400 2.007035090000 0.800837143740 0.201789274720 0.057895550392
|
|
|
|
0.002311081247 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.018568641823 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.087216237035 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.269021015230 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.521283242720 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.602716874940 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
|
|
|
|
1.570000000000 0.333000000000 0.111000000000 0.041068707243
|
|
|
|
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
|
|
|
|
0.244000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-QZVPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 6 5 2 1
|
|
21 14 5 2 1
|
|
|
|
754550.782649999950 112999.389219999997 25715.831759000001 7283.603028300000 2376.000879600000 857.654680870000 334.389225980000 138.485047310000 60.150368808000 27.127610860000 225.365000650000 69.341968124000 26.619335712000 12.349420671000 4.587878599400 2.057133810300 0.908645493950 0.242269880380 0.112481368690 0.048156492817 0.021134849794
|
|
|
|
0.000013421336 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000104332108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000548417721 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002308908139 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008330997459 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026417963653 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073443646426 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171840391390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310419800300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356691905960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021522039783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.185317804930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.635331812450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1489.611952200000 353.013992670000 114.407640690000 43.312186111000 18.027322216000 7.967543240300 3.609039954100 1.645608163000 34.731187489000 1.255308363000 0.736355342820 0.246864655590 0.094821971828 0.036214165654
|
|
|
|
0.000201771224 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001750810920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009442470466 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036868004006 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108928740070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232659010040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346435870760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334408098660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.017823073020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.599912639260 0.000000000000 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
|
|
|
|
1.970000000000 0.437000000000 0.195000000000 0.080000000000 0.030664004967
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.357000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-QZVPPD
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 6 5 2 1
|
|
21 14 5 2 1
|
|
|
|
754550.782649999950 112999.389219999997 25715.831759000001 7283.603028300000 2376.000879600000 857.654680870000 334.389225980000 138.485047310000 60.150368808000 27.127610860000 225.365000650000 69.341968124000 26.619335712000 12.349420671000 4.587878599400 2.057133810300 0.908645493950 0.242269880380 0.112481368690 0.048156492817 0.021134849794
|
|
|
|
0.000013421336 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000104332108 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000548417721 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002308908139 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008330997459 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026417963653 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.073443646426 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.171840391390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.310419800300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.356691905960 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.021522039783 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.185317804930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.635331812450 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1489.611952200000 353.013992670000 114.407640690000 43.312186111000 18.027322216000 7.967543240300 3.609039954100 1.645608163000 34.731187489000 1.255308363000 0.736355342820 0.246864655590 0.094821971828 0.036214165654
|
|
|
|
0.000201771224 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001750810920 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.009442470466 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.036868004006 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.108928740070 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.232659010040 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.346435870760 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.334408098660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.017823073020 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.599912639260 0.000000000000 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
|
|
|
|
1.970000000000 0.437000000000 0.195000000000 0.080000000000 0.030664004967
|
|
|
|
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
|
|
|
|
0.154000000000 0.401000000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.357000000000
|
|
|
|
1.000000000000
|
|
|
|
Al:LANL2DZ
|
|
Hay and Wadt's LANL2DZ Gaussian basis set
|
|
|
|
2
|
|
0 1
|
|
2 2
|
|
3 3
|
|
|
|
0.961500000000 0.181900000000 0.065700000000
|
|
|
|
-0.502154600000 0.000000000000
|
|
1.234254700000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
1.928000000000 0.201300000000 0.058000000000
|
|
|
|
-0.071258400000 0.000000000000
|
|
1.016296600000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 7 5 3
|
|
9 7 5 3
|
|
|
|
245.608392490000 55.634051938000 15.060990339000 7.938220410700 3.285061546200 1.042431700100 0.562105606760 0.277381880890 0.137664305350
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
98.889261408000 15.737432035000 5.653513704000 2.768952895200 1.028411843700 0.340743586320 0.142091037420
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.045035945000 3.056656295000 1.305929693200 0.375293908610 0.250063862800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.391559524800 1.934524118100 0.314921984180
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 5 2
|
|
10 8 7 5 2
|
|
|
|
300.626409030000 104.773952750000 40.512450526000 16.255168823000 6.740579350600 3.085572664300 1.348204125400 0.542142504040 0.229764672270 0.132897040670
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
76.202344325000 9.732374822200 5.430097625700 2.049895450200 0.878467819130 0.343916196360 0.165122703290 0.069077343400
|
|
|
|
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
|
|
|
|
37.330156833000 11.047152500000 3.743439593600 1.882568168000 0.745312615340 0.456954020650 0.194798964170
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.781499220600 2.629588042200 0.684043509940 0.458367066420 0.206770963200
|
|
|
|
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
|
|
|
|
1.301047317500 0.351112394260
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 9 8 6 3 1
|
|
11 9 8 6 3 1
|
|
|
|
303.587601450000 105.814567310000 40.419439839000 12.761800201000 5.548978748100 3.233085523100 1.065495534500 0.475988945970 0.291708813810 0.194421259410 0.091560708800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
162.863856630000 54.816189488000 8.964257806500 6.006321914400 2.043340790700 0.930221352170 0.442818319860 0.220432122700 0.111562728190
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.076946028000 13.634175691000 4.565321063700 2.591477220100 1.313155562200 0.579168880890 0.299599729510 0.149922706140
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.361067230500 3.275803862500 1.297617327000 0.529860450440 0.289979987550 0.169359106810
|
|
|
|
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
|
|
|
|
1.754911807200 0.517858751730 0.245248317490
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.508729887820
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
12 11 9 7 5 3 1
|
|
12 11 9 7 5 3 1
|
|
|
|
622.658000000000 126.723000000000 50.988000000000 16.901500000000 8.596280000000 2.999320000000 1.703290000000 0.793673000000 0.431825000000 0.263767000000 0.167892000000 0.096047900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
181.655000000000 53.046300000000 20.473500000000 8.198240000000 3.995940000000 1.799910000000 0.860716000000 0.540931000000 0.320945000000 0.205576000000 0.097040500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
43.013400000000 13.065100000000 4.528950000000 2.005540000000 0.850034000000 0.484888000000 0.319410000000 0.209892000000 0.120513000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.082230000000 4.296170000000 1.508090000000 0.747970000000 0.439091000000 0.278218000000 0.170021000000
|
|
|
|
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
|
|
|
|
3.240940000000 1.440740000000 0.630760000000 0.368941000000 0.179601000000
|
|
|
|
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
|
|
|
|
1.850340000000 0.613491000000 0.360425000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.599455000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
13 13 11 9 7 5 3 1
|
|
13 13 11 9 7 5 3 1
|
|
|
|
1219.620000000000 270.595000000000 56.673300000000 25.065700000000 8.671490000000 4.014490000000 2.312510000000 1.412180000000 0.763461000000 0.378934000000 0.207858000000 0.119821000000 0.064314300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
238.139000000000 69.190100000000 29.714600000000 11.010100000000 5.297820000000 2.734880000000 1.494000000000 0.984621000000 0.589070000000 0.333516000000 0.203673000000 0.120249000000 0.065147800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.807400000000 19.614600000000 7.166130000000 3.231570000000 1.671190000000 1.058750000000 0.758313000000 0.484546000000 0.270994000000 0.138967000000 0.077796500000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.211800000000 7.264470000000 3.114760000000 1.677140000000 1.022460000000 0.586407000000 0.340220000000 0.199375000000 0.131648000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.430340000000 2.327340000000 1.304210000000 0.834635000000 0.537291000000 0.330369000000 0.180971000000
|
|
|
|
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
|
|
|
|
2.884020000000 1.393910000000 0.721662000000 0.456071000000 0.281905000000
|
|
|
|
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
|
|
|
|
1.877850000000 0.710841000000 0.449917000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.683557000000
|
|
|
|
1.000000000000
|
|
|
|
Al:aug-cc-pVDZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
10 8 6 4
|
|
10 8 6 4
|
|
|
|
245.608392490000 55.634051938000 15.060990339000 7.938220410700 3.285061546200 1.042431700100 0.562105606760 0.277381880890 0.137664305350 0.059858014100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
98.889261408000 15.737432035000 5.653513704000 2.768952895200 1.028411843700 0.340743586320 0.142091037420 0.063560035500
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.045035945000 3.056656295000 1.305929693200 0.375293908610 0.250063862800 0.097747467100
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.391559524800 1.934524118100 0.314921984180 0.106101729810
|
|
|
|
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
|
|
|
|
Al:aug-cc-pVTZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 9 8 6 3
|
|
11 9 8 6 3
|
|
|
|
300.626409030000 104.773952750000 40.512450526000 16.255168823000 6.740579350600 3.085572664300 1.348204125400 0.542142504040 0.229764672270 0.132897040670 0.048543337000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
76.202344325000 9.732374822200 5.430097625700 2.049895450200 0.878467819130 0.343916196360 0.165122703290 0.069077343400 0.031796335800
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
37.330156833000 11.047152500000 3.743439593600 1.882568168000 0.745312615340 0.456954020650 0.194798964170 0.079493936800
|
|
|
|
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
|
|
|
|
5.781499220600 2.629588042200 0.684043509940 0.458367066420 0.206770963200 0.069775902500
|
|
|
|
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
|
|
|
|
1.301047317500 0.351112394260 0.115617557170
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pVQZ-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 7 4 2
|
|
12 10 9 7 4 2
|
|
|
|
303.587601450000 105.814567310000 40.419439839000 12.761800201000 5.548978748100 3.233085523100 1.065495534500 0.475988945970 0.291708813810 0.194421259410 0.091560708800 0.050402562600
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
162.863856630000 54.816189488000 8.964257806500 6.006321914400 2.043340790700 0.930221352170 0.442818319860 0.220432122700 0.111562728190 0.057260901900
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.076946028000 13.634175691000 4.565321063700 2.591477220100 1.313155562200 0.579168880890 0.299599729510 0.149922706140 0.067857277700
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.361067230500 3.275803862500 1.297617327000 0.529860450440 0.289979987550 0.169359106810 0.072278385700
|
|
|
|
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
|
|
|
|
1.754911807200 0.517858751730 0.245248317490 0.095874073700
|
|
|
|
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
|
|
|
|
0.508729887820 0.212390239930
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV5Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 12 10 8 6 4 2
|
|
13 12 10 8 6 4 2
|
|
|
|
622.658000000000 126.723000000000 50.988000000000 16.901500000000 8.596280000000 2.999320000000 1.703290000000 0.793673000000 0.431825000000 0.263767000000 0.167892000000 0.096047900000 0.040000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
181.655000000000 53.046300000000 20.473500000000 8.198240000000 3.995940000000 1.799910000000 0.860716000000 0.540931000000 0.320945000000 0.205576000000 0.097040500000 0.060000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
43.013400000000 13.065100000000 4.528950000000 2.005540000000 0.850034000000 0.484888000000 0.319410000000 0.209892000000 0.120513000000 0.060039900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.082230000000 4.296170000000 1.508090000000 0.747970000000 0.439091000000 0.278218000000 0.170021000000 0.077923600000
|
|
|
|
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
|
|
|
|
3.240940000000 1.440740000000 0.630760000000 0.368941000000 0.179601000000 0.077345000000
|
|
|
|
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
|
|
|
|
1.850340000000 0.613491000000 0.360425000000 0.156297000000
|
|
|
|
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
|
|
|
|
0.599455000000 0.321314000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pV6Z-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
8
|
|
0 1 2 3 4 5 6 7
|
|
14 14 12 10 8 6 4 2
|
|
14 14 12 10 8 6 4 2
|
|
|
|
1219.620000000000 270.595000000000 56.673300000000 25.065700000000 8.671490000000 4.014490000000 2.312510000000 1.412180000000 0.763461000000 0.378934000000 0.207858000000 0.119821000000 0.064314300000 0.027048400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
238.139000000000 69.190100000000 29.714600000000 11.010100000000 5.297820000000 2.734880000000 1.494000000000 0.984621000000 0.589070000000 0.333516000000 0.203673000000 0.120249000000 0.065147800000 0.035512300000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
55.807400000000 19.614600000000 7.166130000000 3.231570000000 1.671190000000 1.058750000000 0.758313000000 0.484546000000 0.270994000000 0.138967000000 0.077796500000 0.043291400000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
17.211800000000 7.264470000000 3.114760000000 1.677140000000 1.022460000000 0.586407000000 0.340220000000 0.199375000000 0.131648000000 0.054259700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.430340000000 2.327340000000 1.304210000000 0.834635000000 0.537291000000 0.330369000000 0.180971000000 0.082011100000
|
|
|
|
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
|
|
|
|
2.884020000000 1.393910000000 0.721662000000 0.456071000000 0.281905000000 0.150499000000
|
|
|
|
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
|
|
|
|
1.877850000000 0.710841000000 0.449917000000 0.224118000000
|
|
|
|
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
|
|
|
|
0.683557000000 0.380337000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pwCVDZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 6
|
|
13 11 9 6
|
|
|
|
245.608392490000 55.634051938000 15.060990339000 7.938220410700 3.285061546200 1.042431700100 0.562105606760 0.277381880890 0.137664305350 499.037000000000 116.894000000000 28.739500000000 0.059858014135
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
98.889261408000 15.737432035000 5.653513704000 2.768952895200 1.028411843700 0.340743586320 0.142091037420 179.389000000000 39.449500000000 9.432490000000 0.063560035462
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
14.045035945000 3.056656295000 1.305929693200 0.375293908610 0.250063862800 33.642300000000 6.552160000000 0.700076000000 0.097747467115
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.391559524800 1.934524118100 0.314921984180 12.967500000000 0.780528000000 0.106101729810
|
|
|
|
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
|
|
|
|
Al:aug-cc-pwCVTZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
15 13 11 8 4
|
|
15 13 11 8 4
|
|
|
|
300.626409030000 104.773952750000 40.512450526000 16.255168823000 6.740579350600 3.085572664300 1.348204125400 0.542142504040 0.229764672270 0.132897040670 702.337000000000 155.579000000000 75.061900000000 25.662000000000 0.048543337036
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
76.202344325000 9.732374822200 5.430097625700 2.049895450200 0.878467819130 0.343916196360 0.165122703290 0.069077343430 134.690000000000 40.155700000000 19.921300000000 3.336340000000 0.031796335776
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
37.330156833000 11.047152500000 3.743439593600 1.882568168000 0.745312615340 0.456954020650 0.194798964170 76.517000000000 20.307400000000 6.430730000000 0.079493936783
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.781499220600 2.629588042200 0.684043509940 0.458367066420 0.206770963200 11.917700000000 1.341180000000 0.069775902524
|
|
|
|
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
|
|
|
|
1.301047317500 0.351112394260 3.721680000000 0.115617557170
|
|
|
|
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
|
|
|
|
Al:aug-cc-pwCVQZ-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
16 14 12 10 7 4
|
|
16 14 12 10 7 4
|
|
|
|
303.587601450000 105.814567310000 40.419439839000 12.761800201000 5.548978748100 3.233085523100 1.065495534500 0.475988945970 0.291708813810 0.194421259410 0.091560708801 692.847000000000 168.119000000000 58.043700000000 22.711800000000 0.050402562621
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
162.863856630000 54.816189488000 8.964257806500 6.006321914400 2.043340790700 0.930221352170 0.442818319860 0.220432122700 0.111562728190 401.394000000000 30.003100000000 14.963500000000 3.503280000000 0.057260901927
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
47.076946028000 13.634175691000 4.565321063700 2.591477220100 1.313155562200 0.579168880890 0.299599729510 0.149922706140 99.086500000000 25.117100000000 8.000000000000 0.067857277719
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.361067230500 3.275803862500 1.297617327000 0.529860450440 0.289979987550 0.169359106810 20.650700000000 4.910540000000 2.061730000000 0.072278385730
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.754911807200 0.517858751730 0.245248317490 11.540000000000 3.816990000000 1.091030000000 0.095874073730
|
|
|
|
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
|
|
|
|
0.508729887820 3.875490000000 1.796230000000 0.212390239930
|
|
|
|
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
|
|
|
|
Al:aug-cc-pwCV5Z-RI
|
|
Hattig's auxiliary basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
17 16 14 11 9 6 4
|
|
17 16 14 11 9 6 4
|
|
|
|
622.658000000000 126.723000000000 50.988000000000 16.901500000000 8.596280000000 2.999320000000 1.703290000000 0.793673000000 0.431825000000 0.263767000000 0.167892000000 0.096047900000 1500.000000000000 265.461000000000 29.135500000000 5.077700000000 0.040000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
181.655000000000 53.046300000000 20.473500000000 8.198240000000 3.995940000000 1.799910000000 0.860716000000 0.540931000000 0.320945000000 0.205576000000 0.097040500000 577.750000000000 82.694500000000 32.955200000000 12.955600000000 0.060000000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
43.013400000000 13.065100000000 4.528950000000 2.005540000000 0.850034000000 0.484888000000 0.319410000000 0.209892000000 0.120513000000 145.998000000000 27.000000000000 8.500000000000 1.305670000000 0.060039900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.082230000000 4.296170000000 1.508090000000 0.747970000000 0.439091000000 0.278218000000 0.170021000000 36.727600000000 16.255100000000 2.545390000000 0.077923600000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.240940000000 1.440740000000 0.630760000000 0.368941000000 0.179601000000 20.597100000000 11.328300000000 5.831520000000 0.077345000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.850340000000 0.613491000000 0.360425000000 13.391500000000 3.681640000000 0.156297000000
|
|
|
|
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
|
|
|
|
0.599455000000 3.869330000000 1.947940000000 0.321314000000
|
|
|
|
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
|
|
|
|
Al:def2-SV(P)-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
300.704200000000 104.827710000000 40.617136000000 16.226453000000 6.810524900000 3.101603300000 1.292310300000 0.608140180000 0.267269850000 0.144663850000
|
|
|
|
1.182560780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.750321010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.789240330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
77.975108000000 9.555636350000 5.620962560000 2.199267700000 0.851346630000 0.349844380000 0.167343540000
|
|
|
|
-0.821985320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.835631390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.804635050000 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
|
|
|
|
35.794133000000 12.014329000000 4.401396800000 2.108137500000 0.965619810000 0.446127430000 0.195493240000
|
|
|
|
0.862019230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.406462580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.592507540000 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
|
|
|
|
1.937895680000 0.379252490000 0.249829810000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 0.259421800000
|
|
0.000000000000 -0.084557540000
|
|
|
|
Al:def2-SVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
8 5 5 2
|
|
10 7 7 3
|
|
|
|
300.704200000000 104.827710000000 40.617136000000 16.226453000000 6.810524900000 3.101603300000 1.292310300000 0.608140180000 0.267269850000 0.144663850000
|
|
|
|
1.182560780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.750321010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.789240330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
77.975108000000 9.555636350000 5.620962560000 2.199267700000 0.851346630000 0.349844380000 0.167343540000
|
|
|
|
-0.821985320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.835631390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.804635050000 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
|
|
|
|
35.794133000000 12.014329000000 4.401396800000 2.108137500000 0.965619810000 0.446127430000 0.195493240000
|
|
|
|
0.862019230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.406462580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.592507540000 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
|
|
|
|
1.937895680000 0.379252490000 0.249829810000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 0.259421800000
|
|
0.000000000000 -0.084557540000
|
|
|
|
Al:def2-TZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
9 7 6 5 2
|
|
10 7 7 5 2
|
|
|
|
300.704200000000 104.827710000000 40.617136000000 16.226453000000 6.810524900000 3.101603300000 1.292310300000 0.608140180000 0.267269850000 0.144663850000
|
|
|
|
1.182560780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.750321010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.789240330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
77.975108000000 9.555636350000 5.620962560000 2.199267700000 0.851346630000 0.349844380000 0.167343540000
|
|
|
|
-0.821985320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.835631390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.804635050000 0.000000000000 0.000000000000 0.000000000000 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
|
|
|
|
35.794133000000 12.014329000000 4.401396800000 2.108137500000 0.965619810000 0.446127430000 0.195493240000
|
|
|
|
0.862019230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.406462580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.592507540000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.781499220600 2.629588042200 0.684043509940 0.458367066420 0.206770963200
|
|
|
|
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
|
|
|
|
1.301047317500 0.351112394260
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:def2-TZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 8 7 5 2
|
|
11 8 7 5 2
|
|
|
|
300.704200000000 104.827710000000 40.617136000000 16.226453000000 6.810524900000 3.101603300000 1.292310300000 0.608140180000 0.267269850000 0.144663850000 0.053490930000
|
|
|
|
1.182560780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.750321010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.789240330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
77.975108000000 9.555636350000 5.620962560000 2.199267700000 0.851346630000 0.349844380000 0.167343540000 0.072431020000
|
|
|
|
-0.821985320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.835631390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.804635050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.794133000000 12.014329000000 4.401396800000 2.108137500000 0.965619810000 0.446127430000 0.195493240000
|
|
|
|
0.862019230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.406462580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.592507540000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.781499220600 2.629588042200 0.684043509940 0.458367066420 0.206770963200
|
|
|
|
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
|
|
|
|
1.301047317500 0.351112394260
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:def2-QZVP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
514.142000000000 84.706400000000 38.125100000000 12.763500000000 6.982750000000 4.669060000000 2.582910000000 1.294140000000 0.707750000000 0.408036000000 0.195363000000 0.109480000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
118.186000000000 53.455500000000 17.480000000000 8.694730000000 3.520630000000 1.905000000000 0.703777000000 0.417816000000 0.198282000000 0.112349000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
44.584500000000 14.252900000000 6.068640000000 3.142370000000 1.680810000000 0.868475000000 0.531830000000 0.285361000000 0.148121000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.361067230500 3.275803862500 1.297617327000 0.529860450440 0.289979987550 0.169359106810
|
|
|
|
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
|
|
|
|
1.754911807200 0.517858751730 0.245248317490
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.508729887820
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-QZVPP-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
12 10 9 6 3 1
|
|
12 10 9 6 3 1
|
|
|
|
514.142000000000 84.706400000000 38.125100000000 12.763500000000 6.982750000000 4.669060000000 2.582910000000 1.294140000000 0.707750000000 0.408036000000 0.195363000000 0.109480000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
118.186000000000 53.455500000000 17.480000000000 8.694730000000 3.520630000000 1.905000000000 0.703777000000 0.417816000000 0.198282000000 0.112349000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
44.584500000000 14.252900000000 6.068640000000 3.142370000000 1.680810000000 0.868475000000 0.531830000000 0.285361000000 0.148121000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.361067230500 3.275803862500 1.297617327000 0.529860450440 0.289979987550 0.169359106810
|
|
|
|
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
|
|
|
|
1.754911807200 0.517858751730 0.245248317490
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.508729887820
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-SVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
9 6 6 3
|
|
11 8 8 4
|
|
|
|
300.704200000000 104.827710000000 40.617136000000 16.226453000000 6.810524900000 3.101603300000 1.292310300000 0.608140180000 0.267269850000 0.144663850000 0.060119200000
|
|
|
|
1.182560780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.750321010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.789240330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
77.975108000000 9.555636350000 5.620962560000 2.199267700000 0.851346630000 0.349844380000 0.167343540000 0.088098800000
|
|
|
|
-0.821985320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.835631390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.804635050000 0.000000000000 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
|
|
|
|
35.794133000000 12.014329000000 4.401396800000 2.108137500000 0.965619810000 0.446127430000 0.195493240000 0.123918000000
|
|
|
|
0.862019230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.406462580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.592507540000 0.000000000000 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
|
|
|
|
1.937895680000 0.379252490000 0.249829810000 0.130500000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.259421800000 0.000000000000
|
|
0.000000000000 -0.084557540000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:def2-TZVPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
10 8 7 6 2
|
|
11 8 8 6 2
|
|
|
|
300.704200000000 104.827710000000 40.617136000000 16.226453000000 6.810524900000 3.101603300000 1.292310300000 0.608140180000 0.267269850000 0.144663850000 0.011263800000
|
|
|
|
1.182560780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.750321010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.789240330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
77.975108000000 9.555636350000 5.620962560000 2.199267700000 0.851346630000 0.349844380000 0.167343540000 0.005974140000
|
|
|
|
-0.821985320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.835631390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.804635050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.794133000000 12.014329000000 4.401396800000 2.108137500000 0.965619810000 0.446127430000 0.195493240000 0.091942300000
|
|
|
|
0.862019230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.406462580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.592507540000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.781499220600 2.629588042200 0.684043509940 0.458367066420 0.206770963200 0.097324000000
|
|
|
|
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
|
|
|
|
1.301047317500 0.351112394260
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:def2-TZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
12 9 8 6 2
|
|
12 9 8 6 2
|
|
|
|
300.704200000000 104.827710000000 40.617136000000 16.226453000000 6.810524900000 3.101603300000 1.292310300000 0.608140180000 0.267269850000 0.144663850000 0.053490930000 0.011263800000
|
|
|
|
1.182560780000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.750321010000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.789240330000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
77.975108000000 9.555636350000 5.620962560000 2.199267700000 0.851346630000 0.349844380000 0.167343540000 0.072431020000 0.005974140000
|
|
|
|
-0.821985320000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.835631390000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.804635050000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
35.794133000000 12.014329000000 4.401396800000 2.108137500000 0.965619810000 0.446127430000 0.195493240000 0.091942300000
|
|
|
|
0.862019230000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.406462580000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.592507540000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 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
|
|
|
|
5.781499220600 2.629588042200 0.684043509940 0.458367066420 0.206770963200 0.097324000000
|
|
|
|
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
|
|
|
|
1.301047317500 0.351112394260
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:def2-QZVPPD-RI
|
|
Weigend's auxiliary basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 10 7 3 1
|
|
13 11 10 7 3 1
|
|
|
|
514.142000000000 84.706400000000 38.125100000000 12.763500000000 6.982750000000 4.669060000000 2.582910000000 1.294140000000 0.707750000000 0.408036000000 0.195363000000 0.109480000000 0.055105800000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
118.186000000000 53.455500000000 17.480000000000 8.694730000000 3.520630000000 1.905000000000 0.703777000000 0.417816000000 0.198282000000 0.112349000000 0.060302700000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
44.584500000000 14.252900000000 6.068640000000 3.142370000000 1.680810000000 0.868475000000 0.531830000000 0.285361000000 0.148121000000 0.065225900000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
7.361067230500 3.275803862500 1.297617327000 0.529860450440 0.289979987550 0.169359106810 0.063896900000
|
|
|
|
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
|
|
|
|
1.754911807200 0.517858751730 0.245248317490
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.508729887820
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pVDZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
4
|
|
0 1 2 3
|
|
13 11 9 3
|
|
13 11 9 3
|
|
|
|
3155.192816800000 804.818248430000 278.287162790000 106.739470340000 44.726054551000 19.985981625000 8.213983640600 4.182673162900 2.060629439800 1.139454010200 0.353216112720 0.215120524970 0.091001117213
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
472.163970280000 132.203291320000 50.460166539000 21.131124313000 10.457955077000 4.992558943600 2.460922082000 1.070826615300 0.418622424270 0.244184543530 0.118247525230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
95.374390967000 31.137715102000 13.032465301000 6.037201062300 2.935732996000 1.417555859000 0.533871571970 0.255456690810 0.108434556150
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.371889973134 0.167968563753 0.391968563753
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
Al:cc-pVTZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 3 1
|
|
13 11 9 3 1
|
|
|
|
3155.192816800000 804.818248430000 278.287162790000 106.739470340000 44.726054551000 19.985981625000 8.213983640600 4.182673162900 2.060629439800 1.139454010200 0.353216112720 0.215120524970 0.091001117213
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
472.163970280000 132.203291320000 50.460166539000 21.131124313000 10.457955077000 4.992558943600 2.460922082000 1.070826615300 0.418622424270 0.244184543530 0.118247525230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
95.374390967000 31.137715102000 13.032465301000 6.037201062300 2.935732996000 1.417555859000 0.533871571970 0.255456690810 0.108434556150
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.371889973134 0.167968563753 0.391968563753
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.302968563753
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pVQZ-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
13 11 9 4 2 1
|
|
13 11 9 4 2 1
|
|
|
|
3155.192816800000 804.818248430000 278.287162790000 106.739470340000 44.726054551000 19.985981625000 8.213983640600 4.182673162900 2.060629439800 1.139454010200 0.353216112720 0.215120524970 0.091001117213
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
472.163970280000 132.203291320000 50.460166539000 21.131124313000 10.457955077000 4.992558943600 2.460922082000 1.070826615300 0.418622424270 0.244184543530 0.118247525230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
95.374390967000 31.137715102000 13.032465301000 6.037201062300 2.935732996000 1.417555859000 0.533871571970 0.255456690810 0.108434556150
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.371889973134 0.125450000000 0.244050000000 0.539050000000
|
|
|
|
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
|
|
|
|
0.199050000000 0.446050000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.402050000000
|
|
|
|
1.000000000000
|
|
|
|
Al:cc-pV5Z-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
13 11 9 4 3 2 1
|
|
13 11 9 4 3 2 1
|
|
|
|
3155.192816800000 804.818248430000 278.287162790000 106.739470340000 44.726054551000 19.985981625000 8.213983640600 4.182673162900 2.060629439800 1.139454010200 0.353216112720 0.215120524970 0.091001117213
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
472.163970280000 132.203291320000 50.460166539000 21.131124313000 10.457955077000 4.992558943600 2.460922082000 1.070826615300 0.418622424270 0.244184543530 0.118247525230
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
95.374390967000 31.137715102000 13.032465301000 6.037201062300 2.935732996000 1.417555859000 0.533871571970 0.255456690810 0.108434556150
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.358810000000 0.567810000000 0.251810000000 0.125810000000
|
|
|
|
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
|
|
|
|
0.171810000000 0.299810000000 0.554810000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.293810000000 0.584810000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.487810000000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-QZVPP-RI-JK
|
|
Weigend's Coulomb/exchange fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
13 11 9 4 1
|
|
16 12 10 4 1
|
|
|
|
3311.462311600000 818.812003000000 329.323280000000 148.018183100000 67.356956500000 30.711506400000 14.851531900000 7.518014700000 3.969609900000 2.177274500000 1.234712500000 0.720181700000 0.429605000000 0.260494100000 0.161125900000 0.100498200000
|
|
|
|
0.089400873700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.277910744500 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.463140600400 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.704733896700 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.451247184000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
440.453628000000 166.421600600000 66.033351800000 27.431395800000 11.888083200000 5.352528900000 2.492013500000 1.193479100000 0.584616000000 0.291110700000 0.146413600000 0.073885600000
|
|
|
|
0.128562314900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.389499373900 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.912009851300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
100.728058300000 38.055996000000 15.275436000000 6.482153300000 2.890604500000 1.344980400000 0.647682500000 0.319880400000 0.160448700000 0.080900100000
|
|
|
|
0.091954745200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.394968750600 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.914080965200 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.965590200000 0.722151800000 0.368571600000 0.095697000000
|
|
|
|
0.910374790900 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.413784654300 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.576530600000
|
|
|
|
1.000000000000
|
|
|
|
Al:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
8 4 3 1 1
|
|
14 5 5 2 1
|
|
|
|
4875.981610800000 1839.483898900000 715.558231600000 286.495862200000 117.826557700000 49.666639900000 21.406642900000 9.409872500000 4.207155700000 1.907733000000 0.874722500000 0.404297900000 0.187773100000 0.087351000000
|
|
|
|
0.524852500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.895828200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.942704300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
5.997646400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
7.760976400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
2.864169000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-1.046429000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 2.262788800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 3.602698000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.806104400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.179038800000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.155588400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.136650500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.010411600000
|
|
|
|
10.982094700000 3.310691300000 0.984032200000 0.290038400000 0.085249800000
|
|
|
|
0.016388000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.002935000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.005929100000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.030307100000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.006861400000
|
|
|
|
21.550197400000 5.927750300000 1.882205400000 0.658644200000 0.238598200000
|
|
|
|
0.011446300000 0.000000000000 0.000000000000
|
|
0.008280300000 0.000000000000 0.000000000000
|
|
-0.013352300000 0.000000000000 0.000000000000
|
|
0.000000000000 0.013594400000 0.000000000000
|
|
0.000000000000 0.000000000000 0.018567600000
|
|
|
|
0.538297600000 0.197672800000
|
|
|
|
0.007211900000
|
|
0.003937100000
|
|
|
|
0.326200000000
|
|
|
|
-0.002098900000
|
|
|
|
Al:aug-cc-pVDZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
5 5 4 3 1
|
|
5 5 4 3 1
|
|
|
|
3.967365000000 1.299424000000 0.425598000000 0.139395000000 0.040298000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.922900000000 1.478418000000 0.369029000000 0.092113000000 0.027634000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
5.994935000000 3.050069000000 0.425645000000 0.082617000000
|
|
|
|
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
|
|
|
|
0.854250000000 0.344766000000 0.116121000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.328201000000
|
|
|
|
1.000000000000
|
|
|
|
Al:aug-cc-pVTZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
4 5 4 3 2
|
|
4 5 4 3 2
|
|
|
|
3.952282000000 0.499266000000 0.113613000000 0.034202000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
4.322684000000 1.979490000000 1.322900000000 0.438702000000 0.030589000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.286228000000 2.352338000000 0.498818000000 0.166392000000
|
|
|
|
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
|
|
|
|
1.324176000000 0.410970000000 0.150640000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.481855000000 0.225917000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al:aug-cc-pVQZ-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
5 5 4 3 2 1
|
|
5 5 4 3 2 1
|
|
|
|
4.645100000000 1.057705000000 0.465476000000 0.170588000000 0.075322000000
|
|
|
|
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
|
|
|
|
8.477891000000 2.648159000000 0.861948000000 0.574150000000 0.164889000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
9.824003000000 3.794493000000 0.732445000000 0.291777000000
|
|
|
|
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
|
|
|
|
2.157374000000 0.267646000000 0.097905000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.534244000000 0.238340000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.402527000000
|
|
|
|
1.000000000000
|
|
|
|
Al:aug-cc-pV5Z-OPTRI
|
|
Peterson's CABS RI basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
5 5 5 3 3 2 1
|
|
5 5 5 3 3 2 1
|
|
|
|
9.436220000000 2.368152000000 0.389659000000 0.163557000000 0.070003000000
|
|
|
|
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
|
|
|
|
11.627738000000 6.325614000000 1.745882000000 0.386981000000 0.147100000000
|
|
|
|
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
|
|
|
|
12.566519000000 5.090576000000 1.183728000000 0.261473000000 0.108984000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
2.267145000000 1.319577000000 0.768051000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.857606000000 0.369955000000 0.162632000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.668910000000 0.318746000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.435779000000
|
|
|
|
1.000000000000
|
|
|
|
Al: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
|
|
|
|
4.619551000000 0.658223000000 0.175017000000 0.036829000000
|
|
|
|
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
|
|
|
|
6.499987000000 1.387193000000 0.228721000000 0.029487000000
|
|
|
|
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
|
|
|
|
5.993944000000 3.046277000000 0.705636000000 0.204211000000
|
|
|
|
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
|
|
|
|
1.109968000000 0.437686000000 0.181420000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.325508000000
|
|
|
|
1.000000000000
|
|
|
|
Al: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
|
|
|
|
0.893754000000 0.170274000000 0.077762000000 0.030353000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.786758000000 0.509663000000 0.170586000000 0.065320000000
|
|
|
|
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
|
|
|
|
5.093053000000 1.185850000000 0.388095000000 0.155292000000
|
|
|
|
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
|
|
|
|
1.522406000000 0.871109000000 0.247829000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.500381000000 0.243383000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Al: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
|
|
|
|
1.583125000000 0.364715000000 0.164064000000 0.073177000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3.743810000000 1.097882000000 0.387721000000 0.146258000000
|
|
|
|
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
|
|
|
|
7.821263000000 2.214850000000 0.916189000000 0.400640000000
|
|
|
|
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
|
|
|
|
1.832819000000 0.431742000000 0.186086000000
|
|
|
|
1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
0.563626000000 0.251408000000
|
|
|
|
1.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
0.425941000000
|
|
|
|
1.000000000000
|
|
|
|
Al:LANL2DZ-ECP-10
|
|
LANL2DZ ECP
|
|
*
|
|
NCORE = 10 LMAX =2
|
|
d-ul
|
|
-10.000000000000 1 304.729192600000
|
|
-63.807983700000 2 61.529976800000
|
|
-22.897217400000 2 13.925900600000
|
|
-8.006323200000 2 4.146362600000
|
|
-0.882934500000 2 1.371544300000
|
|
s-ul
|
|
3.000000000000 0 467.843775600000
|
|
50.970568200000 1 79.399221600000
|
|
143.871646000000 2 25.403596700000
|
|
48.005575300000 2 6.995469600000
|
|
14.011418000000 2 1.786012900000
|
|
p-ul
|
|
5.000000000000 0 776.271719000000
|
|
93.059542400000 1 118.499225400000
|
|
266.768632900000 2 34.410727600000
|
|
70.072580500000 2 8.785956300000
|
|
17.229083900000 2 2.340622800000
|
|
0.710533100000 2 0.739838600000
|
|
*
|
|
|