From 13e4b5bbe9766ece63e088a3b346f8483eb55bdf Mon Sep 17 00:00:00 2001 From: Jonathon Misiewicz Date: Wed, 15 Nov 2023 09:13:53 -0500 Subject: [PATCH 1/2] Delete lib/basis/6-31Gs.g94 --- lib/basis/6-31Gs.g94 | 1 - 1 file changed, 1 deletion(-) delete mode 120000 lib/basis/6-31Gs.g94 diff --git a/lib/basis/6-31Gs.g94 b/lib/basis/6-31Gs.g94 deleted file mode 120000 index 62a7e956a..000000000 --- a/lib/basis/6-31Gs.g94 +++ /dev/null @@ -1 +0,0 @@ -6-31G*.g94 \ No newline at end of file From 4a7289db96dbbb2a9ffcad9a06d89d0c81fba10c Mon Sep 17 00:00:00 2001 From: Jonathon Misiewicz Date: Wed, 15 Nov 2023 09:14:07 -0500 Subject: [PATCH 2/2] Delete lib/basis/6-31G*.g94 --- lib/basis/6-31G*.g94 | 804 ------------------------------------------- 1 file changed, 804 deletions(-) delete mode 100644 lib/basis/6-31G*.g94 diff --git a/lib/basis/6-31G*.g94 b/lib/basis/6-31G*.g94 deleted file mode 100644 index 7441a1f7e..000000000 --- a/lib/basis/6-31G*.g94 +++ /dev/null @@ -1,804 +0,0 @@ -! 6-31G* EMSL Basis Set Exchange Library 4/12/14 5:25 -! Elements References -! -------- ---------- -! H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, -! Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. -! Pople, J. Chem. Phys. 62, 2921 (1975). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, -! D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! Note: He and Ne are unpublished basis sets taken from the Gaussian -! program -! - - -! Elements References -! -------- ---------- -! Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). -! Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. -! DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). -! K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. -! 109, 1223 (1998) -! -! Note: He and Ne are unpublished basis sets taken from Gaussian. -! - -**** -H 0 -S 3 1.00 - 18.7311370 0.03349460 - 2.8253937 0.23472695 - 0.6401217 0.81375733 -S 1 1.00 - 0.1612778 1.0000000 -**** -He 0 -S 3 1.00 - 38.4216340 0.0237660 - 5.7780300 0.1546790 - 1.2417740 0.4696300 -S 1 1.00 - 0.2979640 1.0000000 -**** -Li 0 -S 6 1.00 - 642.4189200 0.0021426 - 96.7985150 0.0162089 - 22.0911210 0.0773156 - 6.2010703 0.2457860 - 1.9351177 0.4701890 - 0.6367358 0.3454708 -SP 3 1.00 - 2.3249184 -0.0350917 0.0089415 - 0.6324306 -0.1912328 0.1410095 - 0.0790534 1.0839878 0.9453637 -SP 1 1.00 - 0.0359620 1.0000000 1.0000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Be 0 -S 6 1.00 - 1264.5857000 0.0019448 - 189.9368100 0.0148351 - 43.1590890 0.0720906 - 12.0986630 0.2371542 - 3.8063232 0.4691987 - 1.2728903 0.3565202 -SP 3 1.00 - 3.1964631 -0.1126487 0.0559802 - 0.7478133 -0.2295064 0.2615506 - 0.2199663 1.1869167 0.7939723 -SP 1 1.00 - 0.0823099 1.0000000 1.0000000 -D 1 1.00 - 0.4000000 1.0000000 -**** -B 0 -S 6 1.00 - 2068.8823000 0.0018663 - 310.6495700 0.0142515 - 70.6830330 0.0695516 - 19.8610800 0.2325729 - 6.2993048 0.4670787 - 2.1270270 0.3634314 -SP 3 1.00 - 4.7279710 -0.1303938 0.0745976 - 1.1903377 -0.1307889 0.3078467 - 0.3594117 1.1309444 0.7434568 -SP 1 1.00 - 0.1267512 1.0000000 1.0000000 -D 1 1.00 - 0.6000000 1.0000000 -**** -C 0 -S 6 1.00 - 3047.5249000 0.0018347 - 457.3695100 0.0140373 - 103.9486900 0.0688426 - 29.2101550 0.2321844 - 9.2866630 0.4679413 - 3.1639270 0.3623120 -SP 3 1.00 - 7.8682724 -0.1193324 0.0689991 - 1.8812885 -0.1608542 0.3164240 - 0.5442493 1.1434564 0.7443083 -SP 1 1.00 - 0.1687144 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -N 0 -S 6 1.00 - 4173.5110000 0.0018348 - 627.4579000 0.0139950 - 142.9021000 0.0685870 - 40.2343300 0.2322410 - 12.8202100 0.4690700 - 4.3904370 0.3604550 -SP 3 1.00 - 11.6263580 -0.1149610 0.0675800 - 2.7162800 -0.1691180 0.3239070 - 0.7722180 1.1458520 0.7408950 -SP 1 1.00 - 0.2120313 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -O 0 -S 6 1.00 - 5484.6717000 0.0018311 - 825.2349500 0.0139501 - 188.0469600 0.0684451 - 52.9645000 0.2327143 - 16.8975700 0.4701930 - 5.7996353 0.3585209 -SP 3 1.00 - 15.5396160 -0.1107775 0.0708743 - 3.5999336 -0.1480263 0.3397528 - 1.0137618 1.1307670 0.7271586 -SP 1 1.00 - 0.2700058 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -F 0 -S 6 1.00 - 7001.7130900 0.0018196169 - 1051.3660900 0.0139160796 - 239.2856900 0.0684053245 - 67.3974453 0.233185760 - 21.5199573 0.471267439 - 7.40310130 0.356618546 -SP 3 1.00 - 20.8479528 -0.108506975 0.0716287243 - 4.80830834 -0.146451658 0.3459121030 - 1.34406986 1.128688580 0.7224699570 -SP 1 1.00 - 0.358151393 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -Ne 0 -S 6 1.00 - 8425.8515300 0.0018843481 - 1268.5194000 0.0143368994 - 289.6214140 0.0701096233 - 81.8590040 0.2373732660 - 26.2515079 0.4730071260 - 9.09472051 0.3484012410 -SP 3 1.00 - 26.5321310 -0.107118287 0.0719095885 - 6.10175501 -0.146163821 0.3495133720 - 1.69627153 1.127773500 0.7199405120 -SP 1 1.00 - 0.44581870 1.0000000 1.0000000 -D 1 1.00 - 0.8000000 1.0000000 -**** -Na 0 -S 6 1.00 - 9993.2000000 0.0019377 - 1499.8900000 0.0148070 - 341.9510000 0.0727060 - 94.6797000 0.2526290 - 29.7345000 0.4932420 - 10.0063000 0.3131690 -SP 6 1.00 - 150.9630000 -0.0035421 0.0050017 - 35.5878000 -0.0439590 0.0355110 - 11.1683000 -0.1097521 0.1428250 - 3.9020100 0.1873980 0.3386200 - 1.3817700 0.6466990 0.4515790 - 0.4663820 0.3060580 0.2732710 -SP 3 1.00 - 0.4979660 -0.2485030 -0.0230230 - 0.0843530 -0.1317040 0.9503590 - 0.0666350 1.2335200 0.0598580 -SP 1 1.00 - 0.0259544 1.0000000 1.0000000 -D 1 1.00 - 0.1750000 1.0000000 -**** -Mg 0 -S 6 1.00 - 11722.8000000 0.0019778 - 1759.9300000 0.0151140 - 400.8460000 0.0739110 - 112.8070000 0.2491910 - 35.9997000 0.4879280 - 12.1828000 0.3196620 -SP 6 1.00 - 189.1800000 -0.0032372 0.0049281 - 45.2119000 -0.0410080 0.0349890 - 14.3563000 -0.1126000 0.1407250 - 5.1388600 0.1486330 0.3336420 - 1.9065200 0.6164970 0.4449400 - 0.7058870 0.3648290 0.2692540 -SP 3 1.00 - 0.9293400 -0.2122900 -0.0224190 - 0.2690350 -0.1079850 0.1922700 - 0.1173790 1.1758400 0.8461810 -SP 1 1.00 - 0.0421061 1.0000000 1.0000000 -D 1 1.00 - 0.1750000 1.0000000 -**** -Al 0 -S 6 1.00 - 13983.1000000 0.00194267 - 2098.7500000 0.0148599 - 477.7050000 0.0728494 - 134.3600000 0.2468300 - 42.8709000 0.4872580 - 14.5189000 0.3234960 -SP 6 1.00 - 239.6680000 -0.00292619 0.00460285 - 57.4419000 -0.0374080 0.0331990 - 18.2859000 -0.1144870 0.1362820 - 6.5991400 0.1156350 0.3304760 - 2.4904900 0.6125950 0.4491460 - 0.9445400 0.3937990 0.2657040 -SP 3 1.00 - 1.2779000 -0.2276060 -0.0175130 - 0.3975900 0.00144583 0.2445330 - 0.1600950 1.0927900 0.8049340 -SP 1 1.00 - 0.0556577 1.0000000 1.0000000 -D 1 1.00 - 0.3250000 1.0000000 -**** -Si 0 -S 6 1.00 - 16115.9000000 0.00195948 - 2425.5800000 0.01492880 - 553.8670000 0.07284780 - 156.3400000 0.24613000 - 50.0683000 0.48591400 - 17.0178000 0.32500200 -SP 6 1.00 - 292.7180000 -0.00278094 0.00443826 - 69.8731000 -0.03571460 0.03266790 - 22.3363000 -0.11498500 0.13472100 - 8.1503900 0.09356340 0.32867800 - 3.1345800 0.60301700 0.44964000 - 1.2254300 0.41895900 0.26137200 -SP 3 1.00 - 1.7273800 -0.24463000 -0.01779510 - 0.5729220 0.00431572 0.25353900 - 0.2221920 1.09818000 0.80066900 -SP 1 1.00 - 0.0778369 1.00000000 1.00000000 -D 1 1.00 - 0.4500000 1.0000000 -**** -P 0 -S 6 1.00 - 19413.3000000 0.0018516 - 2909.4200000 0.0142062 - 661.3640000 0.0699995 - 185.7590000 0.2400790 - 59.1943000 0.4847620 - 20.0310000 0.3352000 -SP 6 1.00 - 339.4780000 -0.00278217 0.00456462 - 81.0101000 -0.0360499 0.03369360 - 25.8780000 -0.1166310 0.13975500 - 9.4522100 0.0968328 0.33936200 - 3.6656600 0.6144180 0.45092100 - 1.4674600 0.4037980 0.23858600 -SP 3 1.00 - 2.1562300 -0.2529230 -0.01776530 - 0.7489970 0.0328517 0.27405800 - 0.2831450 1.0812500 0.78542100 -SP 1 1.00 - 0.0998317 1.0000000 1.00000000 -D 1 1.00 - 0.5500000 1.0000000 -**** -S 0 -S 6 1.00 - 21917.1000000 0.0018690 - 3301.4900000 0.0142300 - 754.1460000 0.0696960 - 212.7110000 0.2384870 - 67.9896000 0.4833070 - 23.0515000 0.3380740 -SP 6 1.00 - 423.7350000 -0.0023767 0.0040610 - 100.7100000 -0.0316930 0.0306810 - 32.1599000 -0.1133170 0.1304520 - 11.8079000 0.0560900 0.3272050 - 4.6311000 0.5922550 0.4528510 - 1.8702500 0.4550060 0.2560420 -SP 3 1.00 - 2.6158400 -0.2503740 -0.0145110 - 0.9221670 0.0669570 0.3102630 - 0.3412870 1.0545100 0.7544830 -SP 1 1.00 - 0.1171670 1.0000000 1.0000000 -D 1 1.00 - 0.6500000 1.0000000 -**** -Cl 0 -S 6 1.00 - 25180.1000000 0.0018330 - 3780.3500000 0.0140340 - 860.4740000 0.0690970 - 242.1450000 0.2374520 - 77.3349000 0.4830340 - 26.2470000 0.3398560 -SP 6 1.00 - 491.7650000 -0.0022974 0.0039894 - 116.9840000 -0.0307140 0.0303180 - 37.4153000 -0.1125280 0.1298800 - 13.7834000 0.0450160 0.3279510 - 5.4521500 0.5893530 0.4535270 - 2.2258800 0.4652060 0.2521540 -SP 3 1.00 - 3.1864900 -0.2518300 -0.0142990 - 1.1442700 0.0615890 0.3235720 - 0.4203770 1.0601800 0.7435070 -SP 1 1.00 - 0.1426570 1.0000000 1.0000000 -D 1 1.00 - 0.7500000 1.0000000 -**** -Ar 0 -S 6 1.00 - 28348.3000000 0.00182526 - 4257.6200000 0.01396860 - 969.8570000 0.06870730 - 273.2630000 0.23620400 - 87.3695000 0.48221400 - 29.6867000 0.34204300 -SP 6 1.00 - 575.8910000 -0.00215972 0.00380665 - 136.8160000 -0.02907750 0.02923050 - 43.8098000 -0.11082700 0.12646700 - 16.2094000 0.02769990 0.32351000 - 6.4608400 0.57761300 0.45489600 - 2.6511400 0.48868800 0.25663000 -SP 3 1.00 - 3.8602800 -0.2555920 -0.01591970 - 1.4137300 0.0378066 0.32464600 - 0.5166460 1.0805600 0.74399000 -SP 1 1.00 - 0.1738880 1.0000000 1.0000000 -D 1 1.00 - 0.8500000 1.0000000 -**** -K 0 -S 6 1.00 - 31594.4200000 1.828010E-03 - 4744.3300000 1.399403E-02 - 1080.4190000 6.887129E-02 - 304.2338000 2.369760E-01 - 97.2458600 4.829040E-01 - 33.0249500 3.404795E-01 -SP 6 1.00 - 622.7625000 -2.502976E-03 4.094637E-03 - 147.8839000 -3.315550E-02 3.145199E-02 - 47.3273500 -1.226387E-01 1.351558E-01 - 17.5149500 5.353643E-02 3.390500E-01 - 6.9227220 6.193860E-01 4.629455E-01 - 2.7682770 4.345878E-01 2.242638E-01 -SP 6 1.00 - 11.8480200 1.277689E-02 -1.221377E-02 - 4.0792110 2.098767E-01 -6.900537E-03 - 1.7634810 -3.095274E-03 2.007466E-01 - 0.7889270 -5.593884E-01 4.281332E-01 - 0.3503870 -5.134760E-01 3.970156E-01 - 0.1463440 -6.598035E-02 1.104718E-01 -SP 3 1.00 - 0.7168010 -5.237772E-02 0.0316430 - 0.2337410 -2.798503E-01 -0.0404616 - 0.0386750 1.141547E+00 1.0120290 -SP 1 1.00 - 0.0165210 1.000000E+00 1.00000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Ca 0 -S 6 1.00 - 35264.8600000 1.813501E-03 - 5295.5030000 1.388493E-02 - 1206.0200000 6.836162E-02 - 339.6839000 2.356188E-01 - 108.6264000 4.820639E-01 - 36.9210300 3.429819E-01 -SP 6 1.00 - 706.3096000 2.448225E-03 4.020371E-03 - 167.8187000 3.241504E-02 3.100601E-02 - 53.8255800 1.226219E-01 1.337279E-01 - 20.0163800 -4.316965E-02 3.367983E-01 - 7.9702790 -6.126995E-01 4.631281E-01 - 3.2120590 -4.487540E-01 2.257532E-01 -SP 6 1.00 - 14.1951800 1.084500E-02 -1.289621E-02 - 4.8808280 2.088333E-01 -1.025198E-02 - 2.1603900 3.150338E-02 1.959781E-01 - 0.9878990 -5.526518E-01 4.357933E-01 - 0.4495170 -5.437997E-01 3.996452E-01 - 0.1873870 -6.669342E-02 9.713636E-02 -SP 3 1.00 - 1.0322710 -4.439720E-02 -0.4298621 - 0.3811710 -3.284563E-01 0.006935829 - 0.0651310 1.163010E+00 0.9705933 -SP 1 1.00 - 0.0260100 1.000000E+00 1.00000000 -D 1 1.00 - 0.2000000 1.0000000 -**** -Sc 0 -S 6 1.00 - 39088.9800000 1.803263E-03 - 5869.7920000 1.380769E-02 - 1336.9100000 6.800396E-02 - 376.6031000 2.347099E-01 - 120.4679000 4.815690E-01 - 40.9803200 3.445652E-01 -SP 6 1.00 - 786.2852000 2.451863E-03 4.039530E-03 - 186.8870000 3.259579E-02 3.122570E-02 - 60.0093500 1.238242E-01 1.349833E-01 - 22.2588300 -4.359890E-02 3.424793E-01 - 8.8851490 -6.177181E-01 4.623113E-01 - 3.6092110 -4.432823E-01 2.177524E-01 -SP 6 1.00 - 29.8435500 -2.586302E-03 -6.096652E-03 - 9.5423830 7.188424E-02 -2.628884E-02 - 4.0567900 2.503260E-01 5.091001E-02 - 1.7047030 -2.991003E-01 3.798097E-01 - 0.7062340 -7.446818E-01 5.170883E-01 - 0.2795360 -1.799776E-01 1.829772E-01 -SP 3 1.00 - 1.0656090 6.482978E-02 -0.2938440 - 0.4259330 3.253756E-01 0.09235323 - 0.0763200 -1.170806E+00 0.9847930 -SP 1 1.00 - 0.0295940 1.000000E+00 1.00000000 -D 3 1.00 - 11.1470100 8.747672E-02 - 2.8210430 3.795635E-01 - 0.8196200 7.180393E-01 -D 1 1.00 - 0.2214680 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -Ti 0 -S 6 1.00 - 43152.9500000 1.791872E-03 - 6479.5710000 1.372392E-02 - 1475.6750000 6.762830E-02 - 415.6991000 2.337642E-01 - 133.0006000 4.810696E-01 - 45.2722200 3.462280E-01 -SP 6 1.00 - 874.6826000 2.431008E-03 4.017679E-03 - 207.9785000 3.233027E-02 3.113966E-02 - 66.8791800 1.242520E-01 1.349077E-01 - 24.8734700 -3.903905E-02 3.431672E-01 - 9.9684410 -6.171789E-01 4.625760E-01 - 4.0638260 -4.473097E-01 2.154603E-01 -SP 6 1.00 - 33.6436300 -2.940358E-03 -6.311620E-03 - 10.8756500 7.163103E-02 -2.697638E-02 - 4.6282250 2.528915E-01 5.316847E-02 - 1.9501260 -2.966401E-01 3.845549E-01 - 0.8094520 -7.432215E-01 5.127662E-01 - 0.3204740 -1.853520E-01 1.811135E-01 -SP 3 1.00 - 1.2241480 6.351465E-02 -0.2112070 - 0.4842630 3.151404E-01 0.07771998 - 0.0840960 -1.162595E+00 0.9898214 -SP 1 1.00 - 0.0320360 1.000000E+00 1.00000000 -D 3 1.00 - 13.6908500 8.589418E-02 - 3.5131540 3.784671E-01 - 1.0404340 7.161239E-01 -D 1 1.00 - 0.2869620 1.0000000 -F 1 1.00 - 0.8000000 1.0000000 -**** -V 0 -S 6 1.00 - 47354.3300000 1.784513E-03 - 7110.7870000 1.366754E-02 - 1619.5910000 6.736122E-02 - 456.3379000 2.330552E-01 - 146.0606000 4.806316E-01 - 49.7579100 3.474802E-01 -SP 6 1.00 - 968.1484000 2.410599E-03 3.995005E-03 - 230.2821000 3.207243E-02 3.104061E-02 - 74.1459100 1.245942E-01 1.347747E-01 - 27.6410700 -3.482177E-02 3.437279E-01 - 11.1147500 -6.167374E-01 4.628759E-01 - 4.5431130 -4.509844E-01 2.135547E-01 -SP 6 1.00 - 37.6405000 -3.233199E-03 -6.494056E-03 - 12.2823800 7.130744E-02 -2.753453E-02 - 5.2333660 2.543820E-01 5.516284E-02 - 2.2089500 -2.933887E-01 3.879672E-01 - 0.9178800 -7.415695E-01 5.090258E-01 - 0.3634120 -1.909410E-01 1.803840E-01 -SP 3 1.00 - 1.3927810 6.139703E-02 -0.1891265 - 0.5439130 3.061130E-01 0.08005453 - 0.0914760 -1.154890E+00 0.9877399 -SP 1 1.00 - 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