!---------------------------------------------------------------------- ! Basis Set Exchange ! Version 2.1.0+44.g1191679.dirty ! https://www.basissetexchange.org !---------------------------------------------------------------------- ! Basis set: aug-cc-pwCVDZ ! Description: DZP Double Zeta + Polarization + Tight Core + ! Diffuse ! Role: orbital ! Version: 0 (Data from the original Basis Set Exchange) !---------------------------------------------------------------------- $DATA BORON S 9 1 4570.0000000 0.0006960 2 685.9000000 0.0053530 3 156.5000000 0.0271340 4 44.4700000 0.1013800 5 14.4800000 0.2720550 6 5.1310000 0.4484030 7 1.8980000 0.2901230 8 0.3329000 0.0143220 9 0.1043000 -0.0034860 S 9 1 4570.0000000 -0.0001390 2 685.9000000 -0.0010970 3 156.5000000 -0.0054440 4 44.4700000 -0.0219160 5 14.4800000 -0.0597510 6 5.1310000 -0.1387320 7 1.8980000 -0.1314820 8 0.3329000 0.5395260 9 0.1043000 0.5807740 S 1 1 2.463000 1.000000 S 1 1 0.1043000 1.0000000 S 1 1 0.0310500 1.0000000 P 4 1 6.0010000 0.0354810 2 1.2410000 0.1980720 3 0.3364000 0.5052300 4 0.0953800 0.4794990 P 1 1 4.566000 1.000000 P 1 1 0.0953800 1.0000000 P 1 1 0.0237800 1.0000000 D 1 1 0.3430000 1.0000000 D 1 1 0.0904000 1.0000000 CARBON S 9 1 6665.0000000 0.0006920 2 1000.0000000 0.0053290 3 228.0000000 0.0270770 4 64.7100000 0.1017180 5 21.0600000 0.2747400 6 7.4950000 0.4485640 7 2.7970000 0.2850740 8 0.5215000 0.0152040 9 0.1596000 -0.0031910 S 9 1 6665.0000000 -0.0001460 2 1000.0000000 -0.0011540 3 228.0000000 -0.0057250 4 64.7100000 -0.0233120 5 21.0600000 -0.0639550 6 7.4950000 -0.1499810 7 2.7970000 -0.1272620 8 0.5215000 0.5445290 9 0.1596000 0.5804960 S 1 1 3.339000 1.000000 S 1 1 0.1596000 1.0000000 S 1 1 0.0469000 1.0000000 P 4 1 9.4390000 0.0381090 2 2.0020000 0.2094800 3 0.5456000 0.5085570 4 0.1517000 0.4688420 P 1 1 7.235000 1.000000 P 1 1 0.1517000 1.0000000 P 1 1 0.0404100 1.0000000 D 1 1 0.5500000 1.0000000 D 1 1 0.1510000 1.0000000 NITROGEN S 9 1 9046.0000000 0.0007000 2 1357.0000000 0.0053890 3 309.3000000 0.0274060 4 87.7300000 0.1032070 5 28.5600000 0.2787230 6 10.2100000 0.4485400 7 3.8380000 0.2782380 8 0.7466000 0.0154400 9 0.2248000 -0.0028640 S 9 1 9046.0000000 -0.0001530 2 1357.0000000 -0.0012080 3 309.3000000 -0.0059920 4 87.7300000 -0.0245440 5 28.5600000 -0.0674590 6 10.2100000 -0.1580780 7 3.8380000 -0.1218310 8 0.7466000 0.5490030 9 0.2248000 0.5788150 S 1 1 4.320000 1.000000 S 1 1 0.2248000 1.0000000 S 1 1 0.0612400 1.0000000 P 4 1 13.5500000 0.0399190 2 2.9170000 0.2171690 3 0.7973000 0.5103190 4 0.2185000 0.4622140 P 1 1 10.23900 1.000000 P 1 1 0.2185000 1.0000000 P 1 1 0.0561100 1.0000000 D 1 1 0.8170000 1.0000000 D 1 1 0.2300000 1.0000000 OXYGEN S 9 1 11720.0000000 0.0007100 2 1759.0000000 0.0054700 3 400.8000000 0.0278370 4 113.7000000 0.1048000 5 37.0300000 0.2830620 6 13.2700000 0.4487190 7 5.0250000 0.2709520 8 1.0130000 0.0154580 9 0.3023000 -0.0025850 S 9 1 11720.0000000 -0.0001600 2 1759.0000000 -0.0012630 3 400.8000000 -0.0062670 4 113.7000000 -0.0257160 5 37.0300000 -0.0709240 6 13.2700000 -0.1654110 7 5.0250000 -0.1169550 8 1.0130000 0.5573680 9 0.3023000 0.5727590 S 1 1 5.459000 1.000000 S 1 1 0.3023000 1.0000000 S 1 1 0.0789600 1.0000000 P 4 1 17.7000000 0.0430180 2 3.8540000 0.2289130 3 1.0460000 0.5087280 4 0.2753000 0.4605310 P 1 1 13.32000 1.000000 P 1 1 0.2753000 1.0000000 P 1 1 0.0685600 1.0000000 D 1 1 1.1850000 1.0000000 D 1 1 0.3320000 1.0000000 FLUORINE S 9 1 14710.0000000 0.0007210 2 2207.0000000 0.0055530 3 502.8000000 0.0282670 4 142.6000000 0.1064440 5 46.4700000 0.2868140 6 16.7000000 0.4486410 7 6.3560000 0.2647610 8 1.3160000 0.0153330 9 0.3897000 -0.0023320 S 9 1 14710.0000000 -0.0001650 2 2207.0000000 -0.0013080 3 502.8000000 -0.0064950 4 142.6000000 -0.0266910 5 46.4700000 -0.0736900 6 16.7000000 -0.1707760 7 6.3560000 -0.1123270 8 1.3160000 0.5628140 9 0.3897000 0.5687780 S 1 1 6.724000 1.000000 S 1 1 0.3897000 1.0000000 S 1 1 0.0986300 1.0000000 P 4 1 22.6700000 0.0448780 2 4.9770000 0.2357180 3 1.3470000 0.5085210 4 0.3471000 0.4581200 P 1 1 16.80300 1.000000 P 1 1 0.3471000 1.0000000 P 1 1 0.0850200 1.0000000 D 1 1 1.6400000 1.0000000 D 1 1 0.4640000 1.0000000 NEON S 9 1 17880.0000000 0.0007380 2 2683.0000000 0.0056770 3 611.5000000 0.0288830 4 173.5000000 0.1085400 5 56.6400000 0.2909070 6 20.4200000 0.4483240 7 7.8100000 0.2580260 8 1.6530000 0.0150630 9 0.4869000 -0.0021000 S 9 1 17880.0000000 -0.0001720 2 2683.0000000 -0.0013570 3 611.5000000 -0.0067370 4 173.5000000 -0.0276630 5 56.6400000 -0.0762080 6 20.4200000 -0.1752270 7 7.8100000 -0.1070380 8 1.6530000 0.5670500 9 0.4869000 0.5652160 S 1 1 8.116000 1.000000 S 1 1 0.4869000 1.0000000 S 1 1 0.1230000 1.0000000 P 4 1 28.3900000 0.0460870 2 6.2700000 0.2401810 3 1.6950000 0.5087440 4 0.4317000 0.4556600 P 1 1 20.65800 1.000000 P 1 1 0.4317000 1.0000000 P 1 1 0.1064000 1.0000000 D 1 1 2.2020000 1.0000000 D 1 1 0.6310000 1.0000000 ALUMINUM S 12 1 64150.0000000 0.290250E-03 2 9617.0000000 0.225064E-02 3 2189.0000000 0.116459E-01 4 620.5000000 0.467377E-01 5 202.7000000 0.146299E+00 6 73.1500000 0.330283E+00 7 28.5500000 0.415861E+00 8 11.7700000 0.189253E+00 9 3.3000000 0.115889E-01 10 1.1730000 -0.128385E-02 11 0.1752000 0.425883E-03 12 0.0647300 -0.199280E-03 S 12 1 64150.0000000 -0.758048E-04 2 9617.0000000 -0.581791E-03 3 2189.0000000 -0.308113E-02 4 620.5000000 -0.123112E-01 5 202.7000000 -0.419781E-01 6 73.1500000 -0.103371E+00 7 28.5500000 -0.196308E+00 8 11.7700000 -0.830002E-01 9 3.3000000 0.541040E+00 10 1.1730000 0.578796E+00 11 0.1752000 0.288147E-01 12 0.0647300 -0.953795E-02 S 12 1 64150.0000000 0.175078E-04 2 9617.0000000 0.134208E-03 3 2189.0000000 0.712442E-03 4 620.5000000 0.284330E-02 5 202.7000000 0.976842E-02 6 73.1500000 0.241850E-01 7 28.5500000 0.474993E-01 8 11.7700000 0.203621E-01 9 3.3000000 -0.158788E+00 10 1.1730000 -0.311694E+00 11 0.1752000 0.620147E+00 12 0.0647300 0.520943E+00 S 1 1 3.599000 1.000000 S 1 1 0.0647300 1.0000000 S 1 1 0.0231000 1.0000000 P 8 1 258.8000000 0.406847E-02 2 60.8900000 0.306815E-01 3 19.1400000 0.129149E+00 4 6.8810000 0.320831E+00 5 2.5740000 0.453815E+00 6 0.9572000 0.275066E+00 7 0.2099000 0.190807E-01 8 0.0598600 -0.312848E-02 P 8 1 258.8000000 -0.748053E-03 2 60.8900000 -0.545796E-02 3 19.1400000 -0.245371E-01 4 6.8810000 -0.582138E-01 5 2.5740000 -0.983756E-01 6 0.9572000 -0.260064E-01 7 0.2099000 0.464020E+00 8 0.0598600 0.648870E+00 P 1 1 0.928000 1.000000 P 1 1 0.0598600 1.0000000 P 1 1 0.0153000 1.0000000 D 1 1 1.792000 1.000000 D 1 1 0.1890000 1.0000000 D 1 1 0.0535000 1.0000000 SILICON S 12 1 78860.0000000 0.270443E-03 2 11820.0000000 0.209717E-02 3 2692.0000000 0.108506E-01 4 763.4000000 0.436754E-01 5 249.6000000 0.137653E+00 6 90.2800000 0.316644E+00 7 35.2900000 0.418581E+00 8 14.5100000 0.210212E+00 9 4.0530000 0.144952E-01 10 1.4820000 -0.203590E-02 11 0.2517000 0.624186E-03 12 0.0924300 -0.282872E-03 S 12 1 78860.0000000 -0.723177E-04 2 11820.0000000 -0.555116E-03 3 2692.0000000 -0.293805E-02 4 763.4000000 -0.117687E-01 5 249.6000000 -0.402907E-01 6 90.2800000 -0.100609E+00 7 35.2900000 -0.196528E+00 8 14.5100000 -0.102382E+00 9 4.0530000 0.527190E+00 10 1.4820000 0.593251E+00 11 0.2517000 0.332652E-01 12 0.0924300 -0.973662E-02 S 12 1 78860.0000000 0.185113E-04 2 11820.0000000 0.142236E-03 3 2692.0000000 0.752185E-03 4 763.4000000 0.302279E-02 5 249.6000000 0.103677E-01 6 90.2800000 0.262563E-01 7 35.2900000 0.523989E-01 8 14.5100000 0.290959E-01 9 4.0530000 -0.178003E+00 10 1.4820000 -0.346874E+00 11 0.2517000 0.623020E+00 12 0.0924300 0.537712E+00 S 1 1 4.499000 1.000000 S 1 1 0.0924300 1.0000000 S 1 1 0.0332000 1.0000000 P 8 1 315.9000000 0.392656E-02 2 74.4200000 0.298811E-01 3 23.4800000 0.127212E+00 4 8.4880000 0.320943E+00 5 3.2170000 0.455429E+00 6 1.2290000 0.268563E+00 7 0.2964000 0.188336E-01 8 0.0876800 -0.262431E-02 P 8 1 315.9000000 -0.858302E-03 2 74.4200000 -0.630328E-02 3 23.4800000 -0.288255E-01 4 8.4880000 -0.694560E-01 5 3.2170000 -0.119493E+00 6 1.2290000 -0.199581E-01 7 0.2964000 0.510268E+00 8 0.0876800 0.600382E+00 P 1 1 1.388000 1.000000 P 1 1 0.0876800 1.0000000 P 1 1 0.0250000 1.0000000 D 1 1 2.277000 1.000000 D 1 1 0.2750000 1.0000000 D 1 1 0.0823000 1.0000000 PHOSPHORUS S 12 1 94840.0000000 0.255509E-03 2 14220.0000000 0.198193E-02 3 3236.0000000 0.102760E-01 4 917.1000000 0.414823E-01 5 299.5000000 0.131984E+00 6 108.1000000 0.308662E+00 7 42.1800000 0.420647E+00 8 17.2800000 0.222878E+00 9 4.8580000 0.164035E-01 10 1.8180000 -0.254255E-02 11 0.3372000 0.748050E-03 12 0.1232000 -0.330963E-03 S 12 1 94840.0000000 -0.696939E-04 2 14220.0000000 -0.535266E-03 3 3236.0000000 -0.283709E-02 4 917.1000000 -0.113983E-01 5 299.5000000 -0.392929E-01 6 108.1000000 -0.996364E-01 7 42.1800000 -0.197983E+00 8 17.2800000 -0.114860E+00 9 4.8580000 0.518595E+00 10 1.8180000 0.601847E+00 11 0.3372000 0.368612E-01 12 0.1232000 -0.970759E-02 S 12 1 94840.0000000 0.191199E-04 2 14220.0000000 0.147223E-03 3 3236.0000000 0.777912E-03 4 917.1000000 0.314546E-02 5 299.5000000 0.108200E-01 6 108.1000000 0.279957E-01 7 42.1800000 0.563978E-01 8 17.2800000 0.358190E-01 9 4.8580000 -0.193387E+00 10 1.8180000 -0.372097E+00 11 0.3372000 0.624246E+00 12 0.1232000 0.551721E+00 S 1 1 5.474000 1.000000 S 1 1 0.1232000 1.0000000 S 1 1 0.0417000 1.0000000 P 8 1 370.5000000 0.395005E-02 2 87.3300000 0.302492E-01 3 27.5900000 0.129554E+00 4 10.0000000 0.327594E+00 5 3.8250000 0.456992E+00 6 1.4940000 0.253086E+00 7 0.3921000 0.168798E-01 8 0.1186000 -0.207093E-02 P 8 1 370.5000000 -0.959832E-03 2 87.3300000 -0.711177E-02 3 27.5900000 -0.327122E-01 4 10.0000000 -0.795784E-01 5 3.8250000 -0.135016E+00 6 1.4940000 -0.910585E-02 7 0.3921000 0.537802E+00 8 0.1186000 0.569066E+00 P 1 1 1.939000 1.000000 P 1 1 0.1186000 1.0000000 P 1 1 0.0343000 1.0000000 D 1 1 2.760000 1.000000 D 1 1 0.3730000 1.0000000 D 1 1 0.1130000 1.0000000 SULFUR S 12 1 110800.0000000 0.247635E-03 2 16610.0000000 0.192026E-02 3 3781.0000000 0.996192E-02 4 1071.0000000 0.402975E-01 5 349.8000000 0.128604E+00 6 126.3000000 0.303480E+00 7 49.2600000 0.421432E+00 8 20.1600000 0.230781E+00 9 5.7200000 0.178971E-01 10 2.1820000 -0.297516E-02 11 0.4327000 0.849522E-03 12 0.1570000 -0.367936E-03 S 12 1 110800.0000000 -0.687039E-04 2 16610.0000000 -0.527681E-03 3 3781.0000000 -0.279671E-02 4 1071.0000000 -0.112651E-01 5 349.8000000 -0.388834E-01 6 126.3000000 -0.995025E-01 7 49.2600000 -0.199740E+00 8 20.1600000 -0.123360E+00 9 5.7200000 0.513194E+00 10 2.1820000 0.607120E+00 11 0.4327000 0.396753E-01 12 0.1570000 -0.946864E-02 S 12 1 110800.0000000 0.199077E-04 2 16610.0000000 0.153483E-03 3 3781.0000000 0.809503E-03 4 1071.0000000 0.328974E-02 5 349.8000000 0.112967E-01 6 126.3000000 0.296385E-01 7 49.2600000 0.599851E-01 8 20.1600000 0.413248E-01 9 5.7200000 -0.207474E+00 10 2.1820000 -0.392889E+00 11 0.4327000 0.632840E+00 12 0.1570000 0.556924E+00 S 1 1 6.501000 1.000000 S 1 1 0.1570000 1.0000000 S 1 1 0.0507000 1.0000000 P 8 1 399.7000000 0.447541E-02 2 94.1900000 0.341708E-01 3 29.7500000 0.144250E+00 4 10.7700000 0.353928E+00 5 4.1190000 0.459085E+00 6 1.6250000 0.206383E+00 7 0.4726000 0.102141E-01 8 0.1407000 -0.603122E-04 P 8 1 399.7000000 -0.116251E-02 2 94.1900000 -0.865664E-02 3 29.7500000 -0.390886E-01 4 10.7700000 -0.934625E-01 5 4.1190000 -0.147994E+00 6 1.6250000 0.301904E-01 7 0.4726000 0.561573E+00 8 0.1407000 0.534776E+00 P 1 1 2.503000 1.000000 P 1 1 0.1407000 1.0000000 P 1 1 0.0399000 1.0000000 D 1 1 3.211000 1.000000 D 1 1 0.4790000 1.0000000 D 1 1 0.1520000 1.0000000 CHLORINE S 12 1 127900.0000000 0.241153E-03 2 19170.0000000 0.187095E-02 3 4363.0000000 0.970827E-02 4 1236.0000000 0.393153E-01 5 403.6000000 0.125932E+00 6 145.7000000 0.299341E+00 7 56.8100000 0.421886E+00 8 23.2300000 0.237201E+00 9 6.6440000 0.191531E-01 10 2.5750000 -0.334792E-02 11 0.5371000 0.929883E-03 12 0.1938000 -0.396379E-03 S 12 1 127900.0000000 -0.678922E-04 2 19170.0000000 -0.521836E-03 3 4363.0000000 -0.276513E-02 4 1236.0000000 -0.111537E-01 5 403.6000000 -0.385919E-01 6 145.7000000 -0.994848E-01 7 56.8100000 -0.201392E+00 8 23.2300000 -0.130313E+00 9 6.6440000 0.509443E+00 10 2.5750000 0.610725E+00 11 0.5371000 0.421549E-01 12 0.1938000 -0.923427E-02 S 12 1 127900.0000000 0.204986E-04 2 19170.0000000 0.158298E-03 3 4363.0000000 0.833639E-03 4 1236.0000000 0.339880E-02 5 403.6000000 0.116738E-01 6 145.7000000 0.309622E-01 7 56.8100000 0.629533E-01 8 23.2300000 0.460257E-01 9 6.6440000 -0.219312E+00 10 2.5750000 -0.408773E+00 11 0.5371000 0.638465E+00 12 0.1938000 0.562362E+00 S 1 1 7.591000 1.000000 S 1 1 0.1938000 1.0000000 S 1 1 0.0608000 1.0000000 P 8 1 417.6000000 0.525982E-02 2 98.3300000 0.398332E-01 3 31.0400000 0.164655E+00 4 11.1900000 0.387322E+00 5 4.2490000 0.457072E+00 6 1.6240000 0.151636E+00 7 0.5322000 0.181615E-02 8 0.1620000 0.188296E-02 P 8 1 417.6000000 -0.143570E-02 2 98.3300000 -0.107796E-01 3 31.0400000 -0.470075E-01 4 11.1900000 -0.111030E+00 5 4.2490000 -0.153275E+00 6 1.6240000 0.894609E-01 7 0.5322000 0.579444E+00 8 0.1620000 0.483272E+00 P 1 1 3.092000 1.000000 P 1 1 0.1620000 1.0000000 P 1 1 0.0466000 1.0000000 D 1 1 3.701000 1.000000 D 1 1 0.6000000 1.0000000 D 1 1 0.1960000 1.0000000 ARGON S 12 1 145700.0000000 0.236700E-03 2 21840.0000000 0.183523E-02 3 4972.0000000 0.952860E-02 4 1408.0000000 0.386283E-01 5 459.7000000 0.124081E+00 6 165.9000000 0.296471E+00 7 64.6900000 0.422068E+00 8 26.4400000 0.241711E+00 9 7.6280000 0.200509E-01 10 2.9960000 -0.361000E-02 11 0.6504000 0.975607E-03 12 0.2337000 -0.411316E-03 S 12 1 145700.0000000 -0.674910E-04 2 21840.0000000 -0.518522E-03 3 4972.0000000 -0.274825E-02 4 1408.0000000 -0.111007E-01 5 459.7000000 -0.384820E-01 6 165.9000000 -0.997599E-01 7 64.6900000 -0.203088E+00 8 26.4400000 -0.135608E+00 9 7.6280000 0.507195E+00 10 2.9960000 0.612898E+00 11 0.6504000 0.442968E-01 12 0.2337000 -0.899278E-02 S 12 1 145700.0000000 0.210457E-04 2 21840.0000000 0.162565E-03 3 4972.0000000 0.855463E-03 4 1408.0000000 0.349745E-02 5 459.7000000 0.120156E-01 6 165.9000000 0.321368E-01 7 64.6900000 0.655279E-01 8 26.4400000 0.499370E-01 9 7.6280000 -0.229769E+00 10 2.9960000 -0.421006E+00 11 0.6504000 0.642331E+00 12 0.2337000 0.567540E+00 S 1 1 8.742000 1.000000 S 1 1 0.2337000 1.0000000 S 1 1 0.0709000 1.0000000 P 8 1 453.7000000 0.570555E-02 2 106.8000000 0.430460E-01 3 33.7300000 0.176591E+00 4 12.1300000 0.406863E+00 5 4.5940000 0.452549E+00 6 1.6780000 0.122801E+00 7 0.5909000 -0.445996E-02 8 0.1852000 0.205225E-02 P 8 1 453.7000000 -0.160655E-02 2 106.8000000 -0.121714E-01 3 33.7300000 -0.520789E-01 4 12.1300000 -0.123737E+00 5 4.5940000 -0.151619E+00 6 1.6780000 0.142425E+00 7 0.5909000 0.584501E+00 8 0.1852000 0.437540E+00 P 1 1 3.711000 1.000000 P 1 1 0.1852000 1.0000000 P 1 1 0.0533000 1.0000000 D 1 1 4.251000 1.000000 D 1 1 0.7380000 1.0000000 D 1 1 0.2400000 1.0000000 $END