mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
520 lines
68 KiB
Plaintext
Executable File
520 lines
68 KiB
Plaintext
Executable File
Nd:def2-SV(P)
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Weigend and Ahlrichs' Gaussian basis set
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4
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0 1 2 3
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10 6 4 3
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14 12 9 7
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67945.589997999996 9404.408299900000 2084.317699300000 586.989501460000 142.940599590000 39.693624133000 28.133555003000 13.073869856000 3.346273322300 1.724049040700 0.642029409850 0.282824448780 0.051912354259 0.021699999987
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0.000015299712 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000126744094 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000612217101 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001773947406 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005391481339 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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337.917910980000 106.726309850000 22.902021939000 14.182626993000 2.983382000800 6.699180479300 4.131389819500 1.929652195000 0.982899170860 0.467251120900 0.191013012460 0.032216083150
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-0.000686847433 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.001578701061 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.072541473805 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.247383240050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.259169279950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.108808179960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.240757639930 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.190532170110 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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349.971039990000 106.309160320000 38.084790456000 15.190266675000 7.346842490200 3.745718624700 1.820686437500 0.804674313620 0.155804597530
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0.000253258496 0.000000000000 0.000000000000 0.000000000000
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0.001995410406 0.000000000000 0.000000000000 0.000000000000
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0.010264026870 0.000000000000 0.000000000000 0.000000000000
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-0.031479363586 0.000000000000 0.000000000000 0.000000000000
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0.223946420000 0.000000000000 0.000000000000 0.000000000000
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0.436950510010 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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77.665409193000 29.584871085000 14.306700869000 6.796113190700 2.831262306800 1.071615026500 0.352874318560
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0.006330767462 0.000000000000 0.000000000000
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0.043162867647 0.000000000000 0.000000000000
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0.098413837402 0.000000000000 0.000000000000
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0.221662410170 0.000000000000 0.000000000000
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0.335581169870 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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Nd:def2-SVP
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Weigend and Ahlrichs' Gaussian basis set
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5
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0 1 2 3 4
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10 6 4 3 1
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14 12 9 7 1
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67945.589997999996 9404.408299900000 2084.317699300000 586.989501460000 142.940599590000 39.693624133000 28.133555003000 13.073869856000 3.346273322300 1.724049040700 0.642029409850 0.282824448780 0.051912354259 0.021699999987
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0.000015299712 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000126744094 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000612217101 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001773947406 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005391481339 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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337.917910980000 106.726309850000 22.902021939000 14.182626993000 2.983382000800 6.699180479300 4.131389819500 1.929652195000 0.982899170860 0.467251120900 0.191013012460 0.032216083150
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-0.000686847433 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.001578701061 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.072541473805 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.247383240050 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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-0.259169279950 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.108808179960 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.240757639930 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 -0.190532170110 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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349.971039990000 106.309160320000 38.084790456000 15.190266675000 7.346842490200 3.745718624700 1.820686437500 0.804674313620 0.155804597530
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0.000253258496 0.000000000000 0.000000000000 0.000000000000
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0.001995410406 0.000000000000 0.000000000000 0.000000000000
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0.010264026870 0.000000000000 0.000000000000 0.000000000000
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-0.031479363586 0.000000000000 0.000000000000 0.000000000000
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0.223946420000 0.000000000000 0.000000000000 0.000000000000
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0.436950510010 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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77.665409193000 29.584871085000 14.306700869000 6.796113190700 2.831262306800 1.071615026500 0.352874318560
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0.006330767462 0.000000000000 0.000000000000
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0.043162867647 0.000000000000 0.000000000000
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0.098413837402 0.000000000000 0.000000000000
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0.221662410170 0.000000000000 0.000000000000
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0.335581169870 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000
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0.431200000000
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1.000000000000
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Nd:def2-TZVP
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Weigend and Ahlrichs' Gaussian basis set
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5
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0 1 2 3 4
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10 7 5 4 1
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14 14 10 8 1
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67945.589999999997 9404.408299999999 2084.317700000000 586.989500000000 142.940600000000 39.672200000000 28.087800000000 13.056900000000 3.351400000000 1.724700000000 0.642700000000 0.282800000000 0.051900000000 0.021700000000
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0.000015000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000125000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000610000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001773000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005392000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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1541.915297800000 335.402890490000 106.742033220000 22.896710196000 14.200399316000 3.086739442400 6.710359633700 4.155036767000 1.992922250100 1.187497872100 0.652593397160 0.293622980530 0.117476923760 0.032216083150
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0.000000000000 -0.240766539970 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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350.961200000000 105.962100000000 38.470400000000 15.482600000000 7.426000000000 3.999600000000 2.064200000000 0.989800000000 0.337000000000 0.105100000000
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0.000282000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.436874000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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126.084500000000 45.167900000000 20.170000000000 9.099900000000 4.108500000000 1.791400000000 0.725800000000 0.256200000000
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0.002172000000 0.000000000000 0.000000000000 0.000000000000
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0.023585000000 0.000000000000 0.000000000000 0.000000000000
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0.094142000000 0.000000000000 0.000000000000 0.000000000000
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0.217456000000 0.000000000000 0.000000000000 0.000000000000
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0.339612000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000
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0.431200000000
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1.000000000000
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Nd:def2-TZVPP
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Weigend and Ahlrichs' Gaussian basis set
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5
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0 1 2 3 4
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10 7 5 4 2
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14 14 10 8 3
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67945.589999999997 9404.408299999999 2084.317700000000 586.989500000000 142.940600000000 39.672200000000 28.087800000000 13.056900000000 3.351400000000 1.724700000000 0.642700000000 0.282800000000 0.051900000000 0.021700000000
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0.000015000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000125000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000610000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.001773000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.005392000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
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1541.915297800000 335.402890490000 106.742033220000 22.896710196000 14.200399316000 3.086739442400 6.710359633700 4.155036767000 1.992922250100 1.187497872100 0.652593397160 0.293622980530 0.117476923760 0.032216083150
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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350.961200000000 105.962100000000 38.470400000000 15.482600000000 7.426000000000 3.999600000000 2.064200000000 0.989800000000 0.337000000000 0.105100000000
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0.000282000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.002222000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.223994000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.436874000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
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126.084500000000 45.167900000000 20.170000000000 9.099900000000 4.108500000000 1.791400000000 0.725800000000 0.256200000000
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0.002172000000 0.000000000000 0.000000000000 0.000000000000
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0.023585000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.094142000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.217456000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.339612000000 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
|
|
|
|
10.762250000000 2.295570000000 0.431220000000
|
|
|
|
0.068980000000 0.000000000000
|
|
0.525920000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Nd:def2-QZVP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
5
|
|
0 1 2 3 4
|
|
11 8 6 5 2
|
|
16 18 11 10 3
|
|
|
|
171860.722139999998 25925.918010000001 6016.098565400000 1702.878486100000 555.819914960000 185.456712420000 40.387764875000 26.419475488000 13.166099155000 3.444271698000 1.859311358300 0.737340492880 0.335166028270 0.076102073680 0.037665452941 0.015403094818
|
|
|
|
0.000004620350 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000038355609 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000163580409 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000755862639 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001440511015 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003874896561 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3786.148702400000 1039.432234900000 360.784754540000 128.053331990000 33.613552007000 28.430203981000 13.207452530000 7.449441340500 3.796519366200 27.205211663000 11.989542852000 7.458017576500 1.945268929500 0.896846587110 0.420755947100 0.189401450330 0.067000000000 0.030000000000
|
|
|
|
0.000016264189 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000133345481 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000491942340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002366239713 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.028586150232 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088757883428 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.331640862820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162564217640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.630554224510 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.051615933119 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.232554512990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.101471806640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
599.719624590000 186.492010470000 78.459243396000 45.079408882000 12.096127425000 7.261487648700 3.503024990500 1.677441377900 0.746675408580 0.234038964550 0.077755687575
|
|
|
|
0.000087289430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000816185626 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001607993464 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008129480971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.051505338712 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.301339378010 0.000000000000 0.000000000000 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
|
|
|
|
157.129181240000 58.663875986000 27.234218522000 13.305862464000 6.726879958600 3.379792763500 1.677005681700 0.836137102560 0.405374237300 0.171305859280
|
|
|
|
0.002637535319 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026948128217 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129486288710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.307007409480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.530602055790 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.699779317160 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
10.762250000000 2.295570000000 0.431220000000
|
|
|
|
0.068980000000 0.000000000000
|
|
0.525920000000 0.000000000000
|
|
0.000000000000 1.000000000000
|
|
|
|
Nd:def2-QZVPP
|
|
Weigend and Ahlrichs' Gaussian basis set
|
|
|
|
6
|
|
0 1 2 3 4 5
|
|
11 8 6 5 3 1
|
|
16 18 11 10 6 1
|
|
|
|
171860.722139999998 25925.918010000001 6016.098565400000 1702.878486100000 555.819914960000 185.456712420000 40.387764875000 26.419475488000 13.166099155000 3.444271698000 1.859311358300 0.737340492880 0.335166028270 0.076102073680 0.037665452941 0.015403094818
|
|
|
|
0.000004620350 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000038355609 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000163580409 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000755862639 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001440511015 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.003874896561 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
3786.148702400000 1039.432234900000 360.784754540000 128.053331990000 33.613552007000 28.430203981000 13.207452530000 7.449441340500 3.796519366200 27.205211663000 11.989542852000 7.458017576500 1.945268929500 0.896846587110 0.420755947100 0.189401450330 0.067000000000 0.030000000000
|
|
|
|
0.000016264189 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000133345481 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000491942340 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.002366239713 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.028586150232 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.088757883428 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.331640862820 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.162564217640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.630554224510 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.051615933119 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.232554512990 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.101471806640 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 1.000000000000
|
|
|
|
599.719624590000 186.492010470000 78.459243396000 45.079408882000 12.096127425000 7.261487648700 3.503024990500 1.677441377900 0.746675408580 0.234038964550 0.077755687575
|
|
|
|
0.000087289430 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000816185626 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.001607993464 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.008129480971 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.051505338712 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.301339378010 0.000000000000 0.000000000000 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
|
|
|
|
157.129181240000 58.663875986000 27.234218522000 13.305862464000 6.726879958600 3.379792763500 1.677005681700 0.836137102560 0.405374237300 0.171305859280
|
|
|
|
0.002637535319 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.026948128217 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.129486288710 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.307007409480 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.530602055790 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.699779317160 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
|
|
|
|
20.170000000000 9.099900000000 4.108500000000 1.791400000000 0.725800000000 0.256200000000
|
|
|
|
0.010358000000 0.000000000000 0.000000000000
|
|
0.058619000000 0.000000000000 0.000000000000
|
|
0.114435000000 0.000000000000 0.000000000000
|
|
0.411489000000 0.000000000000 0.000000000000
|
|
0.000000000000 1.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 1.000000000000
|
|
|
|
1.600000000000
|
|
|
|
1.000000000000
|
|
|
|
Nd:def2-QZVPP-RI-J
|
|
Weigend's Coulomb fitting basis set
|
|
|
|
7
|
|
0 1 2 3 4 5 6
|
|
14 7 6 6 5 2 2
|
|
18 7 6 6 6 3 5
|
|
|
|
1099.976896400000 570.416833600000 297.069248600000 155.334202000000 81.527956000000 42.939879100000 22.688896700000 12.023934200000 6.389130300000 3.403135000000 1.816512400000 0.971399700000 0.520278600000 0.279016500000 0.149781000000 0.080462400000 0.043242900000 0.023243300000
|
|
|
|
0.019702700000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.071340500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.181609000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
-0.443404900000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
1.331063800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -4.818985100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 16.786722200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 -34.309462200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 20.359414200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 8.561148500000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 -1.479508800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 2.244616800000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.902655400000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.046281200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.005463200000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.052212400000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.002107700000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000767800000
|
|
|
|
6.610446500000 3.059500300000 1.420229300000 0.660801600000 0.307965900000 0.143670100000 0.067046200000
|
|
|
|
-0.004017300000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.011231200000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.060497100000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.071639300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 -0.004795600000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004835500000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.004640400000
|
|
|
|
3.596861600000 1.728498400000 0.830858900000 0.399460200000 0.192080200000 0.092369600000
|
|
|
|
0.001574000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 -0.002063000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 -0.007101300000 0.000000000000 0.000000000000 0.000000000000
|
|
0.000000000000 0.000000000000 0.000000000000 0.003052300000 0.000000000000 0.000000000000
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