!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: d-aug-cc-pV6Z ! Description: V6Z5P Valence Sextuple Zeta + Polarization + Diffuse ! Role: orbital ! Version: 0 (Data from the original Basis Set Exchange) !---------------------------------------------------------------------- $DATA HYDROGEN S 10 1 1776.7755600 0.0000440 2 254.0177120 0.0003720 3 54.6980390 0.0020940 4 15.0183440 0.0088630 5 4.91507800 0.0305400 6 1.79492400 0.0903420 7 0.71071600 0.2132390 8 0.30480200 0.3523500 9 0.13804600 0.3396570 10 0.06215700 0.1073300 S 1 1 1.79492400 1.0000000 S 1 1 0.71071600 1.0000000 S 1 1 0.30480200 1.0000000 S 1 1 0.13804600 1.0000000 S 1 1 0.06215700 1.0000000 S 1 1 0.0189 1.0000 S 1 1 0.00575 1.0000 P 1 1 8.6490000 1.0000000 P 1 1 3.4300000 1.0000000 P 1 1 1.3600000 1.0000000 P 1 1 0.5390000 1.0000000 P 1 1 0.2140000 1.0000000 P 1 1 0.0670 1.0000 P 1 1 0.0210 1.0000 D 1 1 4.4530000 1.0000000 D 1 1 1.9580000 1.0000000 D 1 1 0.8610000 1.0000000 D 1 1 0.3780000 1.0000000 D 1 1 0.1260 1.0000 D 1 1 0.0420 1.0000 F 1 1 4.1000000 1.0000000 F 1 1 1.7800000 1.0000000 F 1 1 0.7730000 1.0000000 F 1 1 0.2450 1.0000 F 1 1 0.0777 1.0000 G 1 1 3.1990000 1.0000000 G 1 1 1.3260000 1.0000000 G 1 1 0.4070 1.0000 G 1 1 0.1250 1.0000 H 1 1 2.6530000 1.0000000 H 1 1 0.6820 1.0000 H 1 1 0.1750 1.0000 BORON S 16 1 210400.0000000 0.00000583 2 31500.0000000 0.00004532 3 7169.0000000 0.00023838 4 2030.0000000 0.00100570 5 662.5000000 0.00364496 6 239.2000000 0.01173628 7 93.2600000 0.03380702 8 38.6400000 0.08556593 9 16.7800000 0.18260322 10 7.5410000 0.30583760 11 3.4820000 0.34080347 12 1.6180000 0.17535036 13 0.6270000 0.01721834 14 0.2934000 -0.00231977 15 0.1310000 0.00101748 16 0.0581500 -0.00018483 S 16 1 210400.0000000 -0.00000118 2 31500.0000000 -0.00000915 3 7169.0000000 -0.00004819 4 2030.0000000 -0.00020306 5 662.5000000 -0.00073917 6 239.2000000 -0.00238603 7 93.2600000 -0.00698654 8 38.6400000 -0.01811594 9 16.7800000 -0.04123129 10 7.5410000 -0.07781353 11 3.4820000 -0.12123181 12 1.6180000 -0.10843020 13 0.6270000 0.11016510 14 0.2934000 0.41921850 15 0.1310000 0.47252922 16 0.0581500 0.14294499 S 1 1 1.6180000 1.0000000 S 1 1 0.6270000 1.0000000 S 1 1 0.2934000 1.0000000 S 1 1 0.1310000 1.0000000 S 1 1 0.0581500 1.0000000 S 1 1 0.02300 1.0000 S 1 1 0.00910 1.0000 P 10 1 192.5000000 0.00013490 2 45.6400000 0.00114741 3 14.7500000 0.00584793 4 5.5030000 0.02117091 5 2.2220000 0.06266872 6 0.9590000 0.15302764 7 0.4314000 0.27797889 8 0.1969000 0.35888912 9 0.0903300 0.27950147 10 0.0406600 0.07532647 P 1 1 0.9590000 1.0000000 P 1 1 0.4314000 1.0000000 P 1 1 0.1969000 1.0000000 P 1 1 0.0903300 1.0000000 P 1 1 0.0406600 1.0000000 P 1 1 0.01365 1.0000 P 1 1 0.00458 1.0000 D 1 1 2.8860000 1.0000000 D 1 1 1.2670000 1.0000000 D 1 1 0.5560000 1.0000000 D 1 1 0.2440000 1.0000000 D 1 1 0.1070000 1.0000000 D 1 1 0.03920 1.0000 D 1 1 0.01440 1.0000 F 1 1 1.6510000 1.0000000 F 1 1 0.8002000 1.0000000 F 1 1 0.3878000 1.0000000 F 1 1 0.1880000 1.0000000 F 1 1 0.0733 1.0000 F 1 1 0.0286 1.0000 G 1 1 1.6469000 1.0000000 G 1 1 0.7889000 1.0000000 G 1 1 0.3779000 1.0000000 G 1 1 0.1620 1.0000 G 1 1 0.0694 1.0000 H 1 1 1.3120000 1.0000000 H 1 1 0.5806000 1.0000000 H 1 1 0.2880 1.0000 H 1 1 0.1430 1.0000 I 1 1 0.9847000 1.0000000 I 1 1 0.5000 1.0000 CARBON S 16 1 312100.0000000 0.00000567 2 46740.0000000 0.00004410 3 10640.0000000 0.00023190 4 3013.0000000 0.00097897 5 982.8000000 0.00355163 6 354.8000000 0.01144061 7 138.4000000 0.03299855 8 57.3500000 0.08405347 9 24.9200000 0.18067613 10 11.2300000 0.30491140 11 5.2010000 0.34141570 12 2.4260000 0.17717867 13 0.9673000 0.01892227 14 0.4456000 -0.00171121 15 0.1971000 0.00103578 16 0.0863500 -0.00015204 S 16 1 312100.0000000 -0.00000121 2 46740.0000000 -0.00000939 3 10640.0000000 -0.00004947 4 3013.0000000 -0.00020857 5 982.8000000 -0.00076015 6 354.8000000 -0.00245469 7 138.4000000 -0.00720153 8 57.3500000 -0.01880742 9 24.9200000 -0.04325001 10 11.2300000 -0.08259733 11 5.2010000 -0.12857592 12 2.4260000 -0.10760284 13 0.9673000 0.12407734 14 0.4456000 0.42851768 15 0.1971000 0.46123320 16 0.0863500 0.13761657 S 1 1 2.4260000 1.0000000 S 1 1 0.9673000 1.0000000 S 1 1 0.4456000 1.0000000 S 1 1 0.1971000 1.0000000 S 1 1 0.0863500 1.0000000 S 1 1 0.03540 1.0000 S 1 1 0.0145 1.0000 P 10 1 295.2000000 0.00014249 2 69.9800000 0.00122010 3 22.6400000 0.00633696 4 8.4850000 0.02351875 5 3.4590000 0.06990447 6 1.5040000 0.16546049 7 0.6783000 0.28710436 8 0.3087000 0.35280269 9 0.1400000 0.26533663 10 0.0617800 0.07173361 P 1 1 1.5040000 1.0000000 P 1 1 0.6783000 1.0000000 P 1 1 0.3087000 1.0000000 P 1 1 0.1400000 1.0000000 P 1 1 0.0617800 1.0000000 P 1 1 0.02376 1.0000 P 1 1 0.0091 1.0000 D 1 1 4.5420000 1.0000000 D 1 1 1.9790000 1.0000000 D 1 1 0.8621000 1.0000000 D 1 1 0.3756000 1.0000000 D 1 1 0.1636000 1.0000000 D 1 1 0.06360 1.0000 D 1 1 0.0247 1.0000 F 1 1 2.6310000 1.0000000 F 1 1 1.2550000 1.0000000 F 1 1 0.5988000 1.0000000 F 1 1 0.2857000 1.0000000 F 1 1 0.1180 1.0000 F 1 1 0.0487 1.0000 G 1 1 2.6520000 1.0000000 G 1 1 1.2040000 1.0000000 G 1 1 0.5470000 1.0000000 G 1 1 0.2540 1.0000 G 1 1 0.1180 1.0000 H 1 1 2.0300000 1.0000000 H 1 1 0.8511000 1.0000000 H 1 1 0.4510 1.0000 H 1 1 0.2390 1.0000 I 1 1 1.4910000 1.0000000 I 1 1 0.7760 1.0000 NITROGEN S 16 1 432300.0000000 0.00000559 2 64700.0000000 0.00004351 3 14720.0000000 0.00022893 4 4170.0000000 0.00096502 5 1361.0000000 0.00350219 6 491.2000000 0.01129212 7 191.6000000 0.03261283 8 79.4100000 0.08329727 9 34.5300000 0.17998566 10 15.5800000 0.30500351 11 7.2320000 0.34115932 12 3.3820000 0.17748269 13 1.3690000 0.01988409 14 0.6248000 -0.00124663 15 0.2747000 0.00104011 16 0.1192000 -0.00012659 S 16 1 432300.0000000 -0.00000123 2 64700.0000000 -0.00000958 3 14720.0000000 -0.00005051 4 4170.0000000 -0.00021264 5 1361.0000000 -0.00077534 6 491.2000000 -0.00250624 7 191.6000000 -0.00736529 8 79.4100000 -0.01930167 9 34.5300000 -0.04471738 10 15.5800000 -0.08606647 11 7.2320000 -0.13329627 12 3.3820000 -0.10596548 13 1.3690000 0.13466734 14 0.6248000 0.43394007 15 0.2747000 0.45294902 16 0.1192000 0.13402164 S 1 1 3.3820000 1.0000000 S 1 1 1.3690000 1.0000000 S 1 1 0.6248000 1.0000000 S 1 1 0.2747000 1.0000000 S 1 1 0.1192000 1.0000000 S 1 1 0.04714 1.0000 S 1 1 0.0186 1.0000 P 10 1 415.9000000 0.00014841 2 98.6100000 0.00127634 3 31.9200000 0.00670242 4 12.0000000 0.02526170 5 4.9190000 0.07518943 6 2.1480000 0.17401505 7 0.9696000 0.29279209 8 0.4399000 0.34826478 9 0.1978000 0.25593655 10 0.0860300 0.06947929 P 1 1 2.1480000 1.0000000 P 1 1 0.9696000 1.0000000 P 1 1 0.4399000 1.0000000 P 1 1 0.1978000 1.0000000 P 1 1 0.0860300 1.0000000 P 1 1 0.03150 1.0000 P 1 1 0.0115 1.0000 D 1 1 6.7170000 1.0000000 D 1 1 2.8960000 1.0000000 D 1 1 1.2490000 1.0000000 D 1 1 0.5380000 1.0000000 D 1 1 0.2320000 1.0000000 D 1 1 0.0874 1.0000 D 1 1 0.0329 1.0000 F 1 1 3.8290000 1.0000000 F 1 1 1.7950000 1.0000000 F 1 1 0.8410000 1.0000000 F 1 1 0.3940000 1.0000000 F 1 1 0.1510 1.0000 F 1 1 0.0579 1.0000 G 1 1 3.8560000 1.0000000 G 1 1 1.7020000 1.0000000 G 1 1 0.7510000 1.0000000 G 1 1 0.3260 1.0000 G 1 1 0.1420 1.0000 H 1 1 2.8750000 1.0000000 H 1 1 1.1700000 1.0000000 H 1 1 0.5870 1.0000 H 1 1 0.2950 1.0000 I 1 1 2.0990000 1.0000000 I 1 1 1.0410 1.0000 OXYGEN S 16 1 570800.0000000 0.00000555 2 85480.0000000 0.00004311 3 19460.0000000 0.00022667 4 5512.0000000 0.00095637 5 1798.0000000 0.00347320 6 648.9000000 0.01119778 7 253.1000000 0.03238766 8 104.9000000 0.08285977 9 45.6500000 0.17958381 10 20.6200000 0.30522110 11 9.5870000 0.34089349 12 4.4930000 0.17742611 13 1.8370000 0.02049107 14 0.8349000 -0.00096807 15 0.3658000 0.00105715 16 0.1570000 -0.00009721 S 16 1 570800.0000000 -0.00000126 2 85480.0000000 -0.00000977 3 19460.0000000 -0.00005148 4 5512.0000000 -0.00021696 5 1798.0000000 -0.00079162 6 648.9000000 -0.00255900 7 253.1000000 -0.00753313 8 104.9000000 -0.01978897 9 45.6500000 -0.04606288 10 20.6200000 -0.08919560 11 9.5870000 -0.13754216 12 4.4930000 -0.10511948 13 1.8370000 0.14477143 14 0.8349000 0.44146336 15 0.3658000 0.44468145 16 0.1570000 0.12824259 S 1 1 4.4930000 1.0000000 S 1 1 1.8370000 1.0000000 S 1 1 0.8349000 1.0000000 S 1 1 0.3658000 1.0000000 S 1 1 0.1570000 1.0000000 S 1 1 0.05935 1.0000 S 1 1 0.0224 1.0000 P 10 1 525.6000000 0.00016664 2 124.6000000 0.00143336 3 40.3400000 0.00754762 4 15.1800000 0.02859456 5 6.2450000 0.08438858 6 2.7320000 0.18748342 7 1.2270000 0.29790579 8 0.5492000 0.33855755 9 0.2418000 0.24726093 10 0.1025000 0.07003350 P 1 1 2.7320000 1.0000000 P 1 1 1.2270000 1.0000000 P 1 1 0.5492000 1.0000000 P 1 1 0.2418000 1.0000000 P 1 1 0.1025000 1.0000000 P 1 1 0.03380 1.0000 P 1 1 0.0111 1.0000 D 1 1 8.2530000 1.0000000 D 1 1 3.5970000 1.0000000 D 1 1 1.5680000 1.0000000 D 1 1 0.6840000 1.0000000 D 1 1 0.2980000 1.0000000 D 1 1 0.1150 1.0000 D 1 1 0.0444 1.0000 F 1 1 5.4300000 1.0000000 F 1 1 2.4160000 1.0000000 F 1 1 1.0750000 1.0000000 F 1 1 0.4780000 1.0000000 F 1 1 0.1950 1.0000 F 1 1 0.0796 1.0000 G 1 1 5.2110000 1.0000000 G 1 1 2.1900000 1.0000000 G 1 1 0.9200000 1.0000000 G 1 1 0.4060 1.0000 G 1 1 0.1790 1.0000 H 1 1 3.8720000 1.0000000 H 1 1 1.5050000 1.0000000 H 1 1 0.7480 1.0000 H 1 1 0.3720 1.0000 I 1 1 2.7730000 1.0000000 I 1 1 1.3450 1.0000 $END