!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: d-aug-cc-pV5Z ! Description: V5Z4PD Valence Quintuple Zeta + Polarization + Diffuse ! Role: orbital ! Version: 0 (Data from the original Basis Set Exchange) !---------------------------------------------------------------------- $DATA HYDROGEN S 8 1 402.0000000 0.0002790 2 60.2400000 0.0021650 3 13.7300000 0.0112010 4 3.9050000 0.0448780 5 1.2830000 0.1422990 6 0.4655000 0.3309790 7 0.1811000 0.4362690 8 0.0727900 0.1764400 S 1 1 1.2830000 1.0000000 S 1 1 0.4655000 1.0000000 S 1 1 0.1811000 1.0000000 S 1 1 0.0727900 1.0000000 S 1 1 0.0207000 1.0000000 S 1 1 0.00589 1.0000 P 1 1 4.5160000 1.0000000 P 1 1 1.7120000 1.0000000 P 1 1 0.6490000 1.0000000 P 1 1 0.2460000 1.0000000 P 1 1 0.0744000 1.0000000 P 1 1 0.0225 1.0000 D 1 1 2.9500000 1.0000000 D 1 1 1.2060000 1.0000000 D 1 1 0.4930000 1.0000000 D 1 1 0.1560000 1.0000000 D 1 1 0.0494 1.0000 F 1 1 2.5060000 1.0000000 F 1 1 0.8750000 1.0000000 F 1 1 0.2740000 1.0000000 F 1 1 0.0858 1.0000 G 1 1 2.3580000 1.0000000 G 1 1 0.5430000 1.0000000 G 1 1 0.1250 1.0000 HELIUM S 8 1 1145.0000000 0.0003590 2 171.7000000 0.0027710 3 39.0700000 0.0142510 4 11.0400000 0.0555660 5 3.5660000 0.1620910 6 1.2400000 0.3321970 7 0.4473000 0.4196150 8 0.1640000 0.1861280 S 1 1 3.5660000 1.0000000 S 1 1 1.2400000 1.0000000 S 1 1 0.4473000 1.0000000 S 1 1 0.1640000 1.0000000 S 1 1 0.0466400 1.0000000 S 1 1 0.0133 1.0000 P 1 1 10.1530000 1.0000000 P 1 1 3.6270000 1.0000000 P 1 1 1.2960000 1.0000000 P 1 1 0.4630000 1.0000000 P 1 1 0.1400000 1.0000000 P 1 1 0.0423 1.0000 D 1 1 7.6660000 1.0000000 D 1 1 2.6470000 1.0000000 D 1 1 0.9140000 1.0000000 D 1 1 0.2892000 1.0000000 D 1 1 0.0915 1.0000 F 1 1 5.4110000 1.0000000 F 1 1 1.7070000 1.0000000 F 1 1 0.5345000 1.0000000 F 1 1 0.1670 1.0000 G 1 1 3.4300000 1.0000000 G 1 1 0.7899000 1.0000000 G 1 1 0.1820 1.0000 BORON S 14 1 68260.0000000 0.0000240 2 10230.0000000 0.0001850 3 2328.0000000 0.0009700 4 660.4000000 0.0040560 5 216.2000000 0.0143990 6 78.6000000 0.0439010 7 30.9800000 0.1130570 8 12.9600000 0.2338250 9 5.6590000 0.3539600 10 2.5560000 0.3015470 11 1.1750000 0.0875210 12 0.4249000 0.0028190 13 0.1712000 0.0000430 14 0.0691300 0.0000780 S 14 1 68260.0000000 -0.0000050 2 10230.0000000 -0.0000370 3 2328.0000000 -0.0001960 4 660.4000000 -0.0008240 5 216.2000000 -0.0029230 6 78.6000000 -0.0091380 7 30.9800000 -0.0241050 8 12.9600000 -0.0547550 9 5.6590000 -0.0969430 10 2.5560000 -0.1374850 11 1.1750000 -0.0445650 12 0.4249000 0.3243450 13 0.1712000 0.5704140 14 0.0691300 0.2434440 S 1 1 1.1750000 1.0000000 S 1 1 0.4249000 1.0000000 S 1 1 0.1712000 1.0000000 S 1 1 0.0691300 1.0000000 S 1 1 0.0261000 1.0000000 S 1 1 0.00985 1.0000 P 8 1 66.4400000 0.0008380 2 15.7100000 0.0064090 3 4.9360000 0.0280810 4 1.7700000 0.0921520 5 0.7008000 0.2241640 6 0.2901000 0.3699150 7 0.1211000 0.3744410 8 0.0497300 0.1390860 P 1 1 0.7008000 1.0000000 P 1 1 0.2901000 1.0000000 P 1 1 0.1211000 1.0000000 P 1 1 0.0497300 1.0000000 P 1 1 0.0157000 1.0000000 P 1 1 0.00496 1.0000 D 1 1 2.0100000 1.0000000 D 1 1 0.7960000 1.0000000 D 1 1 0.3160000 1.0000000 D 1 1 0.1250000 1.0000000 D 1 1 0.0431000 1.0000000 D 1 1 0.0149 1.0000 F 1 1 1.2150000 1.0000000 F 1 1 0.5250000 1.0000000 F 1 1 0.2270000 1.0000000 F 1 1 0.0843000 1.0000000 F 1 1 0.0313 1.0000 G 1 1 1.1240000 1.0000000 G 1 1 0.4610000 1.0000000 G 1 1 0.2020000 1.0000000 G 1 1 0.0885 1.0000 H 1 1 0.8340000 1.0000000 H 1 1 0.3840000 1.0000000 H 1 1 0.1770 1.0000 CARBON S 14 1 96770.0000000 0.0000250 2 14500.0000000 0.0001900 3 3300.0000000 0.0010000 4 935.8000000 0.0041830 5 306.2000000 0.0148590 6 111.3000000 0.0453010 7 43.9000000 0.1165040 8 18.4000000 0.2402490 9 8.0540000 0.3587990 10 3.6370000 0.2939410 11 1.6560000 0.0776650 12 0.6333000 0.0023330 13 0.2545000 0.0005050 14 0.1019000 0.0000300 S 14 1 96770.0000000 -0.0000050 2 14500.0000000 -0.0000410 3 3300.0000000 -0.0002130 4 935.8000000 -0.0008970 5 306.2000000 -0.0031870 6 111.3000000 -0.0099610 7 43.9000000 -0.0263750 8 18.4000000 -0.0600010 9 8.0540000 -0.1068250 10 3.6370000 -0.1441660 11 1.6560000 -0.0246442 12 0.6333000 0.3490090 13 0.2545000 0.5587370 14 0.1019000 0.2281020 S 1 1 1.6560000 1.0000000 S 1 1 0.6333000 1.0000000 S 1 1 0.2545000 1.0000000 S 1 1 0.1019000 1.0000000 S 1 1 0.0394000 1.0000000 S 1 1 0.0152 1.0000 P 8 1 101.8000000 0.0008910 2 24.0400000 0.0069760 3 7.5710000 0.0316690 4 2.7320000 0.1040060 5 1.0850000 0.2416330 6 0.4496000 0.3719460 7 0.1876000 0.3542000 8 0.0760600 0.1315680 P 1 1 1.0850000 1.0000000 P 1 1 0.4496000 1.0000000 P 1 1 0.1876000 1.0000000 P 1 1 0.0760600 1.0000000 P 1 1 0.0272000 1.0000000 P 1 1 0.0097 1.0000 D 1 1 3.1340000 1.0000000 D 1 1 1.2330000 1.0000000 D 1 1 0.4850000 1.0000000 D 1 1 0.1910000 1.0000000 D 1 1 0.0701000 1.0000000 D 1 1 0.0257 1.0000 F 1 1 2.0060000 1.0000000 F 1 1 0.8380000 1.0000000 F 1 1 0.3500000 1.0000000 F 1 1 0.1380000 1.0000000 F 1 1 0.0544 1.0000 G 1 1 1.7530000 1.0000000 G 1 1 0.6780000 1.0000000 G 1 1 0.3190000 1.0000000 G 1 1 0.1500 1.0000 H 1 1 1.2590000 1.0000000 H 1 1 0.5860000 1.0000000 H 1 1 0.2730 1.0000 NITROGEN S 14 1 129200.0000000 0.0000250 2 19350.0000000 0.0001970 3 4404.0000000 0.0010320 4 1248.0000000 0.0043250 5 408.0000000 0.0153800 6 148.2000000 0.0468670 7 58.5000000 0.1201160 8 24.5900000 0.2456950 9 10.8100000 0.3613790 10 4.8820000 0.2872830 11 2.1950000 0.0701710 12 0.8715000 0.0018310 13 0.3504000 0.0008350 14 0.1397000 -0.0000060 S 14 1 129200.0000000 -0.0000060 2 19350.0000000 -0.0000430 3 4404.0000000 -0.0002270 4 1248.0000000 -0.0009580 5 408.0000000 -0.0034160 6 148.2000000 -0.0106670 7 58.5000000 -0.0282790 8 24.5900000 -0.0640200 9 10.8100000 -0.1139320 10 4.8820000 -0.1469950 11 2.1950000 -0.0072510 12 0.8715000 0.3661830 13 0.3504000 0.5479080 14 0.1397000 0.2166450 S 1 1 2.1950000 1.0000000 S 1 1 0.8715000 1.0000000 S 1 1 0.3504000 1.0000000 S 1 1 0.1397000 1.0000000 S 1 1 0.0518000 1.0000000 S 1 1 0.0192 1.0000 P 8 1 147.0000000 0.0008920 2 34.7600000 0.0070820 3 11.0000000 0.0328160 4 3.9950000 0.1082090 5 1.5870000 0.2480940 6 0.6533000 0.3745130 7 0.2686000 0.3484140 8 0.1067000 0.1283400 P 1 1 1.5870000 1.0000000 P 1 1 0.6533000 1.0000000 P 1 1 0.2686000 1.0000000 P 1 1 0.1067000 1.0000000 P 1 1 0.0369000 1.0000000 P 1 1 0.0128 1.0000 D 1 1 4.6470000 1.0000000 D 1 1 1.8130000 1.0000000 D 1 1 0.7070000 1.0000000 D 1 1 0.2760000 1.0000000 D 1 1 0.0971000 1.0000000 D 1 1 0.0342 1.0000 F 1 1 2.9420000 1.0000000 F 1 1 1.2040000 1.0000000 F 1 1 0.4930000 1.0000000 F 1 1 0.1920000 1.0000000 F 1 1 0.0748 1.0000 G 1 1 2.5110000 1.0000000 G 1 1 0.9420000 1.0000000 G 1 1 0.4360000 1.0000000 G 1 1 0.2020 1.0000 H 1 1 1.7680000 1.0000000 H 1 1 0.7880000 1.0000000 H 1 1 0.3510 1.0000 OXYGEN S 14 1 164200.0000000 0.0000260 2 24590.0000000 0.0002050 3 5592.0000000 0.0010760 4 1582.0000000 0.0045220 5 516.1000000 0.0161080 6 187.2000000 0.0490850 7 73.9300000 0.1248570 8 31.2200000 0.2516860 9 13.8100000 0.3624200 10 6.2560000 0.2790510 11 2.7760000 0.0635520 12 1.1380000 0.0010630 13 0.4600000 0.0011440 14 0.1829000 -0.0000400 S 14 1 164200.0000000 -0.0000060 2 24590.0000000 -0.0000460 3 5592.0000000 -0.0002440 4 1582.0000000 -0.0010310 5 516.1000000 -0.0036880 6 187.2000000 -0.0115140 7 73.9300000 -0.0304350 8 31.2200000 -0.0681470 9 13.8100000 -0.1203680 10 6.2560000 -0.1482600 11 2.7760000 0.0099050 12 1.1380000 0.3842860 13 0.4600000 0.5368050 14 0.1829000 0.2026870 S 1 1 2.7760000 1.0000000 S 1 1 1.1380000 1.0000000 S 1 1 0.4600000 1.0000000 S 1 1 0.1829000 1.0000000 S 1 1 0.0655000 1.0000000 S 1 1 0.0235 1.0000 P 8 1 195.5000000 0.0009180 2 46.1600000 0.0073880 3 14.5800000 0.0349580 4 5.2960000 0.1154310 5 2.0940000 0.2568030 6 0.8471000 0.3739380 7 0.3368000 0.3434470 8 0.1285000 0.1297060 P 1 1 2.0940000 1.0000000 P 1 1 0.8471000 1.0000000 P 1 1 0.3368000 1.0000000 P 1 1 0.1285000 1.0000000 P 1 1 0.0446000 1.0000000 P 1 1 0.0155 1.0000 D 1 1 5.8790000 1.0000000 D 1 1 2.3070000 1.0000000 D 1 1 0.9050000 1.0000000 D 1 1 0.3550000 1.0000000 D 1 1 0.1310000 1.0000000 D 1 1 0.0483 1.0000 F 1 1 4.0160000 1.0000000 F 1 1 1.5540000 1.0000000 F 1 1 0.6010000 1.0000000 F 1 1 0.2370000 1.0000000 F 1 1 0.0935 1.0000 G 1 1 3.3500000 1.0000000 G 1 1 1.1890000 1.0000000 G 1 1 0.5170000 1.0000000 G 1 1 0.2250 1.0000 H 1 1 2.3190000 1.0000000 H 1 1 1.0240000 1.0000000 H 1 1 0.4520 1.0000 FLUORINE S 14 1 211400.0000000 0.0000260 2 31660.0000000 0.0002010 3 7202.0000000 0.0010560 4 2040.0000000 0.0044320 5 666.4000000 0.0157660 6 242.0000000 0.0481120 7 95.5300000 0.1232320 8 40.2300000 0.2515190 9 17.7200000 0.3645250 10 8.0050000 0.2797660 11 3.5380000 0.0635450 12 1.4580000 0.0011110 13 0.5887000 0.0012580 14 0.2324000 -0.0000350 S 14 1 211400.0000000 -0.0000060 2 31660.0000000 -0.0000470 3 7202.0000000 -0.0002440 4 2040.0000000 -0.0010310 5 666.4000000 -0.0036830 6 242.0000000 -0.0115130 7 95.5300000 -0.0306630 8 40.2300000 -0.0695720 9 17.7200000 -0.1239920 10 8.0050000 -0.1502140 11 3.5380000 0.0164600 12 1.4580000 0.3925500 13 0.5887000 0.5321640 14 0.2324000 0.1965240 S 1 1 3.5380000 1.0000000 S 1 1 1.4580000 1.0000000 S 1 1 0.5887000 1.0000000 S 1 1 0.2324000 1.0000000 S 1 1 0.0806000 1.0000000 S 1 1 0.0280 1.0000 P 8 1 241.9000000 0.0010020 2 57.1700000 0.0080540 3 18.1300000 0.0380480 4 6.6240000 0.1237790 5 2.6220000 0.2660600 6 1.0570000 0.3717960 7 0.4176000 0.3328900 8 0.1574000 0.1284910 P 1 1 2.6220000 1.0000000 P 1 1 1.0570000 1.0000000 P 1 1 0.4176000 1.0000000 P 1 1 0.1574000 1.0000000 P 1 1 0.0550000 1.0000000 P 1 1 0.0192 1.0000 D 1 1 7.7600000 1.0000000 D 1 1 3.0320000 1.0000000 D 1 1 1.1850000 1.0000000 D 1 1 0.4630000 1.0000000 D 1 1 0.1720000 1.0000000 D 1 1 0.0639 1.0000 F 1 1 5.3980000 1.0000000 F 1 1 2.0780000 1.0000000 F 1 1 0.8000000 1.0000000 F 1 1 0.3310000 1.0000000 F 1 1 0.1370 1.0000 G 1 1 4.3380000 1.0000000 G 1 1 1.5130000 1.0000000 G 1 1 0.6630000 1.0000000 G 1 1 0.2910 1.0000 H 1 1 2.9950000 1.0000000 H 1 1 1.3260000 1.0000000 H 1 1 0.5870 1.0000 NEON S 14 1 262700.0000000 0.0000260 2 39350.0000000 0.0002000 3 8955.0000000 0.0010500 4 2538.0000000 0.0044000 5 829.9000000 0.0156490 6 301.5000000 0.0477580 7 119.0000000 0.1229430 8 50.0000000 0.2524830 9 21.9800000 0.3663140 10 9.8910000 0.2796170 11 4.3270000 0.0616510 12 1.8040000 0.0009340 13 0.7288000 0.0013670 14 0.2867000 -0.0000380 S 14 1 262700.0000000 -0.0000060 2 39350.0000000 -0.0000470 3 8955.0000000 -0.0002470 4 2538.0000000 -0.0010380 5 829.9000000 -0.0037110 6 301.5000000 -0.0115930 7 119.0000000 -0.0310860 8 50.0000000 -0.0709720 9 21.9800000 -0.1272660 10 9.8910000 -0.1512310 11 4.3270000 0.0246660 12 1.8040000 0.3996120 13 0.7288000 0.5266160 14 0.2867000 0.1908540 S 1 1 4.3270000 1.0000000 S 1 1 1.8040000 1.0000000 S 1 1 0.7288000 1.0000000 S 1 1 0.2867000 1.0000000 S 1 1 0.0957000 1.0000000 S 1 1 0.0319 1.0000 P 8 1 299.1000000 0.0010380 2 70.7300000 0.0083750 3 22.4800000 0.0396930 4 8.2460000 0.1280560 5 3.2690000 0.2703250 6 1.3150000 0.3709630 7 0.5158000 0.3284990 8 0.1918000 0.1275880 P 1 1 3.2690000 1.0000000 P 1 1 1.3150000 1.0000000 P 1 1 0.5158000 1.0000000 P 1 1 0.1918000 1.0000000 P 1 1 0.0654000 1.0000000 P 1 1 0.0223 1.0000 D 1 1 9.8370000 1.0000000 D 1 1 3.8440000 1.0000000 D 1 1 1.5020000 1.0000000 D 1 1 0.5870000 1.0000000 D 1 1 0.2130000 1.0000000 D 1 1 0.0773 1.0000 F 1 1 7.0900000 1.0000000 F 1 1 2.7380000 1.0000000 F 1 1 1.0570000 1.0000000 F 1 1 0.4250000 1.0000000 F 1 1 0.1710 1.0000 G 1 1 5.4600000 1.0000000 G 1 1 1.8800000 1.0000000 G 1 1 0.8090000 1.0000000 G 1 1 0.3480 1.0000 H 1 1 3.7760000 1.0000000 H 1 1 1.6280000 1.0000000 H 1 1 0.7020 1.0000 $END