!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: pV7Z ! Description: pV7Z ! Role: orbital ! Version: 0 (Data from the original Basis Set Exchange) !---------------------------------------------------------------------- $DATA HYDROGEN S 14 1 2762.5161400 0.0000220 2 1211.8584400 0.0000060 3 531.6171200 0.0000944 4 233.2093860 0.0001794 5 102.3041130 0.0005845 6 44.8786889 0.0015591 7 19.6873484 0.0043883 8 8.63643073 0.0120863 9 3.78862274 0.0325303 10 1.66199008 0.0840580 11 0.72908052 0.1934247 12 0.31983248 0.3510641 13 0.14030386 0.3587822 14 0.06154839 0.1060899 S 1 1 3.78862274 1.0000000 S 1 1 1.66199008 1.0000000 S 1 1 0.72908052 1.0000000 S 1 1 0.31983248 1.0000000 S 1 1 0.14030386 1.0000000 S 1 1 0.06154839 1.0000000 P 1 1 8.1536480 1.0000000 P 1 1 3.8622750 1.0000000 P 1 1 1.8295080 1.0000000 P 1 1 0.8666140 1.0000000 P 1 1 0.4105030 1.0000000 P 1 1 0.1944500 1.0000000 D 1 1 6.0348330 1.0000000 D 1 1 3.0569580 1.0000000 D 1 1 1.5485090 1.0000000 D 1 1 0.7844010 1.0000000 D 1 1 0.3973400 1.0000000 F 1 1 5.8947400 1.0000000 F 1 1 2.9029400 1.0000000 F 1 1 1.4295900 1.0000000 F 1 1 0.7040200 1.0000000 G 1 1 4.6226740 1.0000000 G 1 1 2.1711260 1.0000000 G 1 1 1.0197100 1.0000000 H 1 1 4.2237060 1.0000000 H 1 1 1.7050600 1.0000000 I 1 1 3.4140000 1.0000000 CARBON S 18 1 949028.8000000 0.0000014 2 142083.0000000 0.0000110 3 32332.4700000 0.0000578 4 9158.1170000 0.0002444 5 2987.9090000 0.0008910 6 1078.7880000 0.0029040 7 420.8308000 0.0086310 8 174.6003000 0.0235290 9 76.1829200 0.0581610 10 34.6358800 0.1266240 11 16.2707600 0.2304650 12 7.8554790 0.3192970 13 3.8821720 0.2742950 14 1.9283340 0.1022520 15 0.8358060 0.0078620 16 0.3862910 0.0000068 17 0.1768600 0.0003690 18 0.0802520 -0.0000124 S 18 1 949028.8000000 -0.0000003 2 142083.0000000 -0.0000023 3 32332.4700000 -0.0000123 4 9158.1170000 -0.0000520 5 2987.9090000 -0.0001900 6 1078.7880000 -0.0006200 7 420.8308000 -0.0018550 8 174.6003000 -0.0050920 9 76.1829200 -0.0129160 10 34.6358800 -0.0292300 11 16.2707600 -0.0584140 12 7.8554790 -0.0966550 13 3.8821720 -0.1260640 14 1.9283340 -0.0617220 15 0.8358060 0.1888280 16 0.3862910 0.4461160 17 0.1768600 0.4113350 18 0.0802520 0.1065520 S 1 1 3.8821720 1.0000000 S 1 1 1.9283340 1.0000000 S 1 1 0.8358060 1.0000000 S 1 1 0.3862910 1.0000000 S 1 1 0.1768600 1.0000000 S 1 1 0.0802520 1.0000000 P 12 1 765.4553000 0.0000272 2 180.8628000 0.0002410 3 58.7144100 0.0013570 4 22.4162500 0.0056200 5 9.4062140 0.0182670 6 4.1871980 0.0500190 7 1.9558760 0.1164080 8 0.9453360 0.2144660 9 0.4627630 0.3011680 10 0.2267960 0.3080450 11 0.1105920 0.1884750 12 0.0524000 0.0396220 P 1 1 1.9558760 1.0000000 P 1 1 0.9453360 1.0000000 P 1 1 0.4627630 1.0000000 P 1 1 0.2267960 1.0000000 P 1 1 0.1105920 1.0000000 P 1 1 0.0524000 1.0000000 D 1 1 8.0028000 1.0000000 D 1 1 3.6663000 1.0000000 D 1 1 1.6796000 1.0000000 D 1 1 0.7695000 1.0000000 D 1 1 0.3525000 1.0000000 D 1 1 0.1615000 1.0000000 F 1 1 3.5134000 1.0000000 F 1 1 1.8214000 1.0000000 F 1 1 0.9443000 1.0000000 F 1 1 0.4896000 1.0000000 F 1 1 0.2538000 1.0000000 G 1 1 3.0363000 1.0000000 G 1 1 1.6713000 1.0000000 G 1 1 0.9200000 1.0000000 G 1 1 0.5064000 1.0000000 H 1 1 1.8273000 1.0000000 H 1 1 0.8999000 1.0000000 H 1 1 0.4432000 1.0000000 I 1 1 3.2802000 1.0000000 I 1 1 0.6777000 1.0000000 J 1 1 1.9560000 1.0000000 NITROGEN S 18 1 1296296.0000000 0.0000014 2 194068.6000000 0.0000110 3 44160.5700000 0.0000580 4 12507.7200000 0.0002450 5 4080.4760000 0.0008930 6 1473.1400000 0.0029130 7 574.6066000 0.0086640 8 238.3700000 0.0236350 9 103.9936000 0.0585180 10 47.2794400 0.1277287 11 22.2187100 0.2328737 12 10.7356900 0.3211170 13 5.3088560 0.2713167 14 2.6391770 0.0985308 15 1.1657640 0.0078886 16 0.5370910 0.0003125 17 0.2449040 0.0003640 18 0.1102710 0.0000727 S 18 1 1296296.0000000 -0.00000031 2 194068.6000000 -0.00000243 3 44160.5700000 -0.00001279 4 12507.7200000 -0.00005399 5 4080.4760000 -0.00019730 6 1473.1400000 -0.00064320 7 574.6066000 -0.00192640 8 238.3700000 -0.00529480 9 103.9936000 -0.01345880 10 47.2794400 -0.03061290 11 22.2187100 -0.06151130 12 10.7356900 -0.10200550 13 5.3088560 -0.12950140 14 2.6391770 -0.05370320 15 1.1657640 0.20297650 16 0.5370910 0.44857470 17 0.2449040 0.40031386 18 0.1102710 0.10245292 S 1 1 5.3088560 1.0000000 S 1 1 2.6391770 1.0000000 S 1 1 1.1657640 1.0000000 S 1 1 0.5370910 1.0000000 S 1 1 0.2449040 1.0000000 S 1 1 0.1102710 1.0000000 P 12 1 1094.9600000 0.0000276 2 258.6611000 0.0002450 3 83.8525500 0.0013920 4 31.9622500 0.0058590 5 13.4112100 0.0194130 6 5.9854710 0.0535998 7 2.8036300 0.1231956 8 1.3557360 0.2215690 9 0.6623960 0.3024095 10 0.3229120 0.3009864 11 0.1559210 0.1817918 12 0.0728200 0.0387420 P 1 1 2.8036300 1.0000000 P 1 1 1.3557360 1.0000000 P 1 1 0.6623960 1.0000000 P 1 1 0.3229120 1.0000000 P 1 1 0.1559210 1.0000000 P 1 1 0.0728200 1.0000000 D 1 1 8.5914298 1.0000000 D 1 1 4.0335351 1.0000000 D 1 1 1.8936785 1.0000000 D 1 1 0.8890509 1.0000000 D 1 1 0.4173948 1.0000000 D 1 1 0.1959600 1.0000000 F 1 1 5.7389002 1.0000000 F 1 1 2.7724156 1.0000000 F 1 1 1.3393312 1.0000000 F 1 1 0.6470199 1.0000000 F 1 1 0.3125700 1.0000000 G 1 1 5.5368024 1.0000000 G 1 1 2.5872908 1.0000000 G 1 1 1.2090144 1.0000000 G 1 1 0.5649600 1.0000000 H 1 1 4.2181288 1.0000000 H 1 1 2.0871494 1.0000000 H 1 1 1.0327300 1.0000000 I 1 1 3.4500000 1.0000000 I 1 1 1.5800000 1.0000000 J 1 1 2.3790000 1.0000000 OXYGEN S 18 1 1678789.0000000 0.0000014 2 251388.2000000 0.0000112 3 57213.7300000 0.0000589 4 16207.4400000 0.0002490 5 5288.2760000 0.0009070 6 1909.4780000 0.0029570 7 744.9231000 0.0087910 8 309.0755000 0.0239800 9 134.8645000 0.0593810 10 61.3312900 0.1296500 11 28.8379600 0.2360640 12 13.9450400 0.3229210 13 6.8990770 0.2673950 14 3.4315770 0.0938440 15 1.5398400 0.0075330 16 0.7097510 0.0006320 17 0.3230470 0.0003560 18 0.1442220 0.0000330 S 18 1 1678789.0000000 -0.0000003 2 251388.2000000 -0.0000025 3 57213.7300000 -0.0000134 4 16207.4400000 -0.0000560 5 5288.2760000 -0.0002060 6 1909.4780000 -0.0006720 7 744.9231000 -0.0020130 8 309.0755000 -0.0055350 9 134.8645000 -0.0140790 10 61.3312900 -0.0321130 11 28.8379600 -0.0646760 12 13.9450400 -0.1071540 13 6.8990770 -0.1324380 14 3.4315770 -0.0456550 15 1.5398400 0.2183840 16 0.7097510 0.4533790 17 0.3230470 0.3873530 18 0.1442220 0.0958660 S 1 1 6.8990770 1.0000000 S 1 1 3.4315770 1.0000000 S 1 1 1.5398400 1.0000000 S 1 1 0.7097510 1.0000000 S 1 1 0.3230470 1.0000000 S 1 1 0.1442220 1.0000000 P 12 1 1349.0590000 0.0000323 2 319.4569000 0.0002860 3 103.7804000 0.0016160 4 39.6282100 0.0067850 5 16.6613700 0.0224990 6 7.4641660 0.0616740 7 3.5093250 0.1368450 8 1.6956800 0.2324860 9 0.8227420 0.2998210 10 0.3957330 0.2882440 11 0.1876440 0.1745550 12 0.0858410 0.0387270 P 1 1 3.5093250 1.0000000 P 1 1 1.6956800 1.0000000 P 1 1 0.8227420 1.0000000 P 1 1 0.3957330 1.0000000 P 1 1 0.1876440 1.0000000 P 1 1 0.0858410 1.0000000 D 1 1 10.0642930 1.0000000 D 1 1 4.8432594 1.0000000 D 1 1 2.3307312 1.0000000 D 1 1 1.1216223 1.0000000 D 1 1 0.5397605 1.0000000 D 1 1 0.2597500 1.0000000 F 1 1 6.9117087 1.0000000 F 1 1 3.4199449 1.0000000 F 1 1 1.6922043 1.0000000 F 1 1 0.8373104 1.0000000 F 1 1 0.4143050 1.0000000 G 1 1 7.2379949 1.0000000 G 1 1 3.4157598 1.0000000 G 1 1 1.6119678 1.0000000 G 1 1 0.7607210 1.0000000 H 1 1 5.7331092 1.0000000 H 1 1 2.5824816 1.0000000 H 1 1 1.1632800 1.0000000 I 1 1 4.8130000 1.0000000 I 1 1 2.0780000 1.0000000 J 1 1 3.1230000 1.0000000 FLUORINE S 18 1 2115112.0000000 0.0000015 2 316699.7000000 0.0000113 3 72075.7100000 0.0000595 4 20416.8300000 0.0002514 5 6661.4580000 0.0009160 6 2405.1880000 0.0029860 7 938.2595000 0.0088819 8 389.2710000 0.0242321 9 169.8499000 0.0600301 10 77.2436700 0.1311355 11 36.3287400 0.2385632 12 17.5738700 0.3243075 13 8.6935300 0.2643763 14 4.3217690 0.0902843 15 1.9595200 0.0072583 16 0.9031850 0.0008288 17 0.4104050 0.0003496 18 0.1820240 0.0000495 S 18 1 2115112.0000000 -0.00000034 2 316699.7000000 -0.00000262 3 72075.7100000 -0.00001378 4 20416.8300000 -0.00005817 5 6661.4580000 -0.00021242 6 2405.1880000 -0.00069281 7 938.2595000 -0.00207460 8 389.2710000 -0.00570974 9 169.8499000 -0.01453560 10 77.2436700 -0.03323500 11 36.3287400 -0.06706620 12 17.5738700 -0.11098400 13 8.6935300 -0.13414569 14 4.3217690 -0.03874090 15 1.9595200 0.22972655 16 0.9031850 0.45572753 17 0.4104050 0.37782222 18 0.1820240 0.09134515 S 1 1 8.6935300 1.0000000 S 1 1 4.3217690 1.0000000 S 1 1 1.9595200 1.0000000 S 1 1 0.9031850 1.0000000 S 1 1 0.4104050 1.0000000 S 1 1 0.1820240 1.0000000 P 12 1 1687.7180000 0.0000346 2 399.6517000 0.0003058 3 129.8267000 0.0017313 4 49.5782600 0.0072975 5 20.8619300 0.0243126 6 9.3655640 0.0664341 7 4.4099770 0.1445175 8 2.1283760 0.2383867 9 1.0282880 0.2985330 10 0.4907570 0.2811414 11 0.2300730 0.1699781 12 0.1037660 0.0385819 P 1 1 4.4099770 1.0000000 P 1 1 2.1283760 1.0000000 P 1 1 1.0282880 1.0000000 P 1 1 0.4907570 1.0000000 P 1 1 0.2300730 1.0000000 P 1 1 0.1037660 1.0000000 D 1 1 12.6344950 1.0000000 D 1 1 6.1124792 1.0000000 D 1 1 2.9571743 1.0000000 D 1 1 1.4306600 1.0000000 D 1 1 0.6921432 1.0000000 D 1 1 0.3348540 1.0000000 F 1 1 11.6443240 1.0000000 F 1 1 5.5714469 1.0000000 F 1 1 2.6657641 1.0000000 F 1 1 1.2754852 1.0000000 F 1 1 0.6102800 1.0000000 G 1 1 8.2863953 1.0000000 G 1 1 3.9105216 1.0000000 G 1 1 1.8454562 1.0000000 G 1 1 0.8709090 1.0000000 H 1 1 7.7626969 1.0000000 H 1 1 3.4810300 1.0000000 H 1 1 1.5610000 1.0000000 I 1 1 5.5300000 1.0000000 I 1 1 2.1600000 1.0000000 J 1 1 4.2560000 1.0000000 NEON S 18 1 2636740.0000000 0.00000144 2 394695.0000000 0.00001122 3 89814.2000000 0.00005899 4 25439.5000000 0.00024948 5 8292.4800000 0.00091034 6 2991.7700000 0.00297099 7 1166.5800000 0.00883634 8 483.9270000 0.02412806 9 211.0490000 0.05988851 10 95.9684000 0.13097415 11 45.1784000 0.23835621 12 21.8859000 0.32418282 13 10.8323000 0.26452052 14 5.3801400 0.09049215 15 2.4363700 0.00744055 16 1.1192500 0.00092098 17 0.5066970 0.00036701 18 0.2234500 0.00005493 S 18 1 2636740.0000000 -0.00000034 2 394695.0000000 -0.00000263 3 89814.2000000 -0.00001386 4 25439.5000000 -0.00005857 5 8292.4800000 -0.00021420 6 2991.7700000 -0.00069920 7 1166.5800000 -0.00209449 8 483.9270000 -0.00576925 9 211.0490000 -0.01472218 10 95.9684000 -0.03372066 11 45.1784000 -0.06818732 12 21.8859000 -0.11289702 13 10.8323000 -0.13557407 14 5.3801400 -0.03559771 15 2.4363700 0.23754291 16 1.1192500 0.45834479 17 0.5066970 0.37096215 18 0.2234500 0.08766775 S 1 1 10.8323000 1.0000000 S 1 1 5.3801400 1.0000000 S 1 1 2.4363700 1.0000000 S 1 1 1.1192500 1.0000000 S 1 1 0.5066970 1.0000000 S 1 1 0.2234500 1.0000000 P 12 1 2081.8400000 0.00003590 2 494.1240000 0.00031653 3 160.7080000 0.00179215 4 61.4172000 0.00757934 5 25.8676000 0.02539568 6 11.6199000 0.06951943 7 5.4635300 0.15008739 8 2.6257400 0.24380085 9 1.2610600 0.29919932 10 0.5977780 0.27603799 11 0.2781360 0.16464216 12 0.1243620 0.03732871 P 1 1 5.4635300 1.0000000 P 1 1 2.6257400 1.0000000 P 1 1 1.2610600 1.0000000 P 1 1 0.5977780 1.0000000 P 1 1 0.2781360 1.0000000 P 1 1 0.1243620 1.0000000 D 1 1 16.2700000 1.0000000 D 1 1 7.8088200 1.0000000 D 1 1 3.7478600 1.0000000 D 1 1 1.7987900 1.0000000 D 1 1 0.8633360 1.0000000 D 1 1 0.4143600 1.0000000 F 1 1 17.0078000 1.0000000 F 1 1 7.9602800 1.0000000 F 1 1 3.7256900 1.0000000 F 1 1 1.7437600 1.0000000 F 1 1 0.8161400 1.0000000 G 1 1 10.1051000 1.0000000 G 1 1 4.8284800 1.0000000 G 1 1 2.3071800 1.0000000 G 1 1 1.1024300 1.0000000 H 1 1 9.8549000 1.0000000 H 1 1 4.4595900 1.0000000 H 1 1 2.0180800 1.0000000 I 1 1 7.2823700 1.0000000 I 1 1 2.9259400 1.0000000 J 1 1 5.2560000 1.0000000 SULFUR S 27 1 7010036.0000000 0.14393981E-5 2 3489316.1000000 -0.84034208E-6 3 1736842.2000000 0.48692049E-5 4 864530.7300000 0.32375410E-5 5 430328.8900000 0.16768271E-4 6 214200.5400000 0.31007451E-4 7 106620.4800000 0.82993952E-4 8 53071.4180000 0.18998198E-3 9 26416.8330000 0.46151388E-3 10 13149.2450000 0.10945308E-2 11 6545.1692000 0.26089891E-2 12 3257.9239000 0.61757438E-2 13 1621.6645000 0.14458895E-1 14 807.1998400 0.33174850E-1 15 401.7918600 0.72811640E-1 16 199.9959500 0.147223973 17 99.54999800 0.254144316 18 49.55201500 0.324750529 19 24.66501500 0.230874675 20 12.27726000 0.059430194 21 6.111129800 0.38523020E-2 22 3.041876500 0.75199422E-3 23 1.514124700 0.96173329E-4 24 0.753670820 -0.48480439E-4 25 0.375147250 0.59147870E-5 26 0.186733320 -0.16352333E-4 27 0.092948394 0.15469134E-5 S 27 1 7010036.0000000 0.39743053E-6 2 3489316.1000000 -0.23137995E-6 3 1736842.2000000 0.13427142E-5 4 864530.7300000 0.89975164E-6 5 430328.8900000 0.46194157E-5 6 214200.5400000 0.85924467E-5 7 106620.4800000 0.22872063E-4 8 53071.4180000 0.52621485E-4 9 26416.8330000 0.12734765E-3 10 13149.2450000 0.30346017E-3 11 6545.1692000 0.72242155E-3 12 3257.9239000 0.17220247E-2 13 1621.6645000 0.40541165E-2 14 807.1998400 0.94756820E-2 15 401.7918600 0.21425437E-1 16 199.9959500 0.46194950E-1 17 99.54999800 0.89914022E-1 18 49.55201500 0.1463329579 19 24.66501500 0.1490147799 20 12.27726000 -0.0161861918 21 6.111129800 -0.3446816404 22 3.041876500 -0.5242182816 23 1.514124700 -0.2389690362 24 0.753670820 -0.0172975465 25 0.375147250 -0.32975751E-2 26 0.186733320 0.472993143E-3 27 0.092948394 -0.33071840E-3 S 27 1 7010036.0000000 -0.11553338E-6 2 3489316.1000000 0.67978120E-7 3 1736842.2000000 -0.39224463E-6 4 864530.7300000 -0.25512491E-6 5 430328.8900000 -0.13547393E-5 6 214200.5400000 -0.24646622E-5 7 106620.4800000 -0.67031950E-5 8 53071.4180000 -0.15143074E-4 9 26416.8330000 -0.37253152E-4 10 13149.2450000 -0.87520661E-4 11 6545.1692000 -0.21103236E-3 12 3257.9239000 -0.49767312E-3 13 1621.6645000 -0.11840931E-2 14 807.1998400 -0.27474376E-2 15 401.7918600 -0.62804034E-2 16 199.9959500 -0.13515810E-1 17 99.54999800 -0.26818906E-1 18 49.55201500 -0.44279856E-1 19 24.66501500 -0.47655137E-1 20 12.27726000 0.69191566E-2 21 6.111129800 0.1275718473 22 3.041876500 0.2882489253 23 1.514124700 0.2327209700 24 0.753670820 -0.1794604833 25 0.375147250 -0.5183858403 26 0.186733320 -0.4285380863 27 0.092948394 -0.1254947129 S 1 1 3.041876500 1.0000000 S 1 1 1.514124700 1.0000000 S 1 1 0.753670820 1.0000000 S 1 1 0.375147250 1.0000000 S 1 1 0.186733320 1.0000000 S 1 1 0.092948394 1.0000000 P 18 1 9780.0262000 0.14400789E-4 2 4800.6372000 0.14765406E-4 3 2356.4475000 0.10011551E-3 4 1156.6891000 0.29000274E-3 5 567.7740000 0.10415811E-2 6 278.6983300 0.34037782E-2 7 136.8022500 0.10841169E-1 8 67.15094300 0.31942317E-1 9 32.96180500 0.84894757E-1 10 16.17967700 0.1856741163 11 7.941978900 0.3046790243 12 3.898410800 0.3454515448 13 1.913579300 0.2021923255 14 0.939302210 0.0382708880 15 0.461067190 0.32741956E-2 16 0.226320080 0.15021104E-3 17 0.111091790 0.47903874E-3 18 0.054530669 -0.31821261E-4 P 18 1 9780.0262000 0.36505507E-5 2 4800.6372000 0.38364739E-5 3 2356.4475000 0.25279606E-4 4 1156.6891000 0.74471021E-4 5 567.7740000 0.26448086E-3 6 278.6983300 0.87332482E-3 7 136.8022500 0.27778292E-2 8 67.15094300 0.82927386E-2 9 32.96180500 0.22358523E-1 10 16.17967700 0.50261912E-1 11 7.941978900 0.84322121E-1 12 3.898410800 0.1027551345 13 1.913579300 0.0439406597 14 0.939302210 -0.1516621272 15 0.461067190 -0.3455306449 16 0.226320080 -0.3849154447 17 0.111091790 -0.2327052014 18 0.054530669 -0.0528525390 P 1 1 1.913579300 1.0000000 P 1 1 0.939302210 1.0000000 P 1 1 0.461067190 1.0000000 P 1 1 0.226320080 1.0000000 P 1 1 0.111091790 1.0000000 P 1 1 0.054530669 1.0000000 D 1 1 8.1157469 1.0000000 D 1 1 3.6595333 1.0000000 D 1 1 1.6501480 1.0000000 D 1 1 0.7440808 1.0000000 D 1 1 0.3355191 1.0000000 D 1 1 0.1512915 1.0000000 F 1 1 1.7321483 1.0000000 F 1 1 0.7770966 1.0000000 F 1 1 0.3486301 1.0000000 F 1 1 0.1564065 1.0000000 F 1 1 0.0701689 1.0000000 G 1 1 1.5999868 1.0000000 G 1 1 0.9809852 1.0000000 G 1 1 0.6014624 1.0000000 G 1 1 0.3687691 1.0000000 H 1 1 1.5347571 1.0000000 H 1 1 0.9157262 1.0000000 H 1 1 0.5463760 1.0000000 I 1 1 1.5000000 1.0000000 I 1 1 0.7570000 1.0000000 J 1 1 1.2090000 1.0000000 $END