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8a724e3728
* Energy Correction moved to DFT section, new regtests Towards Harris Functional Forces Harris force: CPKS equations Harris Forces Debug Code Harris functional + external field and dipole Harris forces: refactoring, CPKS solver * Response: HFX and ADMM-HFX Linear response: HFX and ADMM * Debug Linres regtest adjustments * Refactoring of hfx_derivatives: from mp2 specific to response * Harris: HFX+ADMM ground state (1. part) Harris forces for ADMM (not debugged) * Harris functional using linear scaling methods * Harris: solver and MAO
4076 lines
190 KiB
Text
4076 lines
190 KiB
Text
################################################################################
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#
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# Basis set data base file for Quickstep
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#
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# History: - Creation (12.12.1999, Matthias Krack)
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# - GTH PP basis sets for first-row transition metals added
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# (18.03.03,MK)
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# - GTH PP basis sets for PBE added
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# (08.09.03,MK)
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#
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################################################################################
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#
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# Basis set format:
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#
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# Element symbol Name of the basis set Alias names
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# nset (repeat the following block of lines nset times)
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# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
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# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax
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# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax
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# . . . . .
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# . . . . .
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# . . . . .
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# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax
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# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax
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#
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#
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# nset : Number of exponent sets
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# n : Principle quantum number (only for orbital label printing)
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# lmax : Maximum angular momentum quantum number l
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# lmin : Minimum angular momentum quantum number l
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# nshell(l): Number of shells for angular momentum quantum number l
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# a : Exponent
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# c : Contraction coefficient
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#
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################################################################################
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#
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# Roos Augmented Double Zeta ANO basis sets
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#
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# Elements Contraction Reference
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#
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# H: (8s,4p) -> [3s,2p] [1]
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# He: (9s,4p) -> [3s,2p] [1]
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# Li - Ne: (14s,9p,4d) -> [4s,3p,2d] [1]
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# Na - Ar: (17s,12p,5d) -> [5s,4p,2d] [2]
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# K - Ca: (17s,12p,4d) -> [6s,5p,3d] [2]
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#
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# Sc - Zn: (21s,15p,10d,6f) -> [6s,5p,4d,2f] [3]
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#
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# [1] P.-O. Widmark, P. A. Malmqvist and B. Roos,
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# Theor. Chim. Acta, 77, 291 (1990)
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# [2] P.-O. Widmark, B. J. Persson and B. Roos,
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# Theor. Chim. Acta, 79, 419 (1991)
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# [3] R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
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# Theor. Chim. Acta, 92, 149 (1995)
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#
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################################################################################
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#
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H DZ-ANO
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2
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1 0 0 8 3
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188.6144500000 0.0009639000 -0.0013119000 0.0024224000
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28.2765960000 0.0074920000 -0.0103451000 0.0203382000
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6.4248300000 0.0375954000 -0.0504953000 0.0896394000
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1.8150410000 0.1433950000 -0.2073855000 0.4422907000
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0.5910630000 0.3486363000 -0.4350885000 0.5757144000
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0.2121490000 0.4382974000 -0.0247297000 -0.9802890000
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0.0798910000 0.1651066000 0.3225260000 -0.6721538000
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0.0279620000 0.0210229000 0.7072754000 1.1417685000
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2 1 1 4 2
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2.3050000000 0.1127902000 -0.2108688000
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0.8067500000 0.4185075000 -0.5943796000
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0.2823620000 0.4700077000 0.0896889000
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0.0988270000 0.1826260000 0.8611634000
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#
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O DZ-ANO
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3
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1 0 0 14 4
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105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000
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15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000
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3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000
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987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000
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315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000
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111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000
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42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000
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17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000
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7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000
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3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000
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1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000
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0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000
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0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000
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0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000
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2 1 1 9 3
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200.0000000000 0.0008933000 -0.0008384000 0.0012618000
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46.5333670000 0.0073690000 -0.0068491000 0.0111628000
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14.6218090000 0.0349392000 -0.0328505000 0.0518316000
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5.3130640000 0.1152985000 -0.1100060000 0.1978845000
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2.1025250000 0.2583231000 -0.3135263000 0.5707652000
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0.8502230000 0.3696231000 -0.3196011000 -0.1789291000
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0.3375970000 0.3238789000 0.2217243000 -0.8982077000
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0.1288920000 0.1467989000 0.5622616000 0.2666643000
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0.0451120000 0.0336127000 0.3013251000 0.6258994000
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3 2 2 4 2
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3.7500000000 0.1284934000 -0.2182055000
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1.3125000000 0.5211884000 -0.4817695000
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0.4593750000 0.4345784000 0.1357595000
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0.1607810000 0.1457409000 0.8297734000
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#
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Si DZ-ANO
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3
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1 0 0 17 5
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250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800
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35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500
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10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200
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3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800
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1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200
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548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300
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219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000
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88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000
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36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100
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14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100
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6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000
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2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000
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1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000
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0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000
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0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000
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0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600
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0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000
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2 1 1 12 4
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843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000
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204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000
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72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000
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27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000
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11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000
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4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000
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1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000
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0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800
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0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000
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0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000
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0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000
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0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000
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3 2 2 5 2
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2.0105333000 0.0222105100 -0.0019527000
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0.7910981000 0.1035698000 0.1535609200
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0.3112787000 0.5081316400 0.4895933200
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0.1224809000 0.3511753500 0.1138756000
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0.0489924000 0.2507112700 -0.9848990000
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#
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################################################################################
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#
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# DZVP basis sets for allelectron calculations
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#
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# Segmented contraction
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#
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################################################################################
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#
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H (41) DZV-ALLELECTRON DZV-ALL
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2
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1 0 0 4 1
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50.9991800000 0.0096604760
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7.4832180000 0.0737288600
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1.7774680000 0.2958581000
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0.5193295000 0.7159053000
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2 0 0 1 1
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0.1541100000 1.0000000000
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#
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H (41/1) DZVP-ALLELECTRON DZVP-ALL
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3
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1 0 0 4 1
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50.9991800000 0.0096604760
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7.4832180000 0.0737288600
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1.7774680000 0.2958581000
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0.5193295000 0.7159053000
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2 0 0 1 1
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0.1541100000 1.0000000000
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2 1 1 1 1
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0.7000000000 1.0000000000
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#
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He (51) DZV-ALLELECTRON DZV-ALL
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2
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1 0 0 5 1
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221.3880300000 0.0027491019
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33.2619660000 0.0208657650
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7.5616549000 0.0970588380
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2.0855990000 0.2807288500
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0.6143391600 0.4742218300
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2 0 0 1 1
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0.1829212000 0.3055012900
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#
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He (51/1) DZVP-ALLELECTRON DZVP-ALL
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3
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1 0 0 5 1
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221.3880300000 0.0027491019
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33.2619660000 0.0208657650
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7.5616549000 0.0970588380
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2.0855990000 0.2807288500
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0.6143391600 0.4742218300
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2 0 0 1 1
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0.1829212000 0.3055012900
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2 1 1 1 1
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0.7000000000 1.0000000000
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#
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Li (6111/311) DZVP-ALLELECTRON DZVP-ALL
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7
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1 0 0 6 1
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605.7054000000 0.0022800000
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90.8609100000 0.0174600000
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20.6312700000 0.0834000000
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5.7384460000 0.2607400000
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1.7515260000 0.4726300000
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0.5463901000 0.3090700000
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2 0 0 1 1
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0.8427234000 1.0000000000
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3 0 0 1 1
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0.0674483300 1.0000000000
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4 0 0 1 1
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0.0253733200 1.0000000000
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2 1 1 3 1
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2.7700000000 0.0119900000
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0.6300000000 0.0543800000
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0.1850000000 0.1724600000
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3 1 1 1 1
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0.0544000000 1.0000000000
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4 1 1 1 1
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0.0160000000 1.0000000000
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#
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Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
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5
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1 0 0 6 1
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605.7054000000 -0.0022870220
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90.8609100000 -0.0174528000
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20.6312700000 -0.0836970200
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5.7384460000 -0.2597485000
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1.7515260000 -0.4794613000
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0.5463901000 -0.3233006000
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2 0 0 2 1
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0.8427234000 0.0748609200
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0.0674483300 -0.6546490000
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3 0 0 1 1
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0.0253733200 1.0000000000
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2 1 1 1 1
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0.0773000000 1.0000000000
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3 2 2 1 1
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0.1220000000 1.0000000000
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#
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Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL
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5
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1 0 0 6 1
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1203.4140000000 0.0020504250
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180.2457000000 0.0157077700
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40.8000500000 0.0768315300
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11.3365400000 0.2480252000
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3.5034830000 0.4798452000
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1.1091220000 0.3371459000
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2 0 0 2 1
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1.9593420000 -0.0750455400
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0.1652013000 0.5813557000
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3 0 0 1 1
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0.0552207800 1.0000000000
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2 1 1 1 1
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0.1500000000 1.0000000000
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3 2 2 1 1
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0.2500000000 1.0000000000
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#
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B (621/41/1) DZVP-ALLELECTRON DZVP-ALL
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6
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1 0 0 6 1
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1915.1670000000 -0.0020395200
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287.1831000000 -0.0155965800
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65.1571700000 -0.0762442400
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18.1958300000 -0.2479244000
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5.7015380000 -0.4790823000
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1.8438370000 -0.3352953000
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2 0 0 2 1
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3.4914300000 0.0774223700
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0.3050560000 -0.5741239000
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3 0 0 1 1
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0.0964865000 1.0000000000
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2 1 1 4 1
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11.6874200000 0.0150861200
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2.6307750000 0.0888157000
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0.7442269000 0.2903682000
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0.2304761000 0.4994433000
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3 1 1 1 1
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0.0699380500 1.0000000000
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3 2 2 1 1
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|
0.4000000000 1.0000000000
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#
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C (621/41/1) DZVP-ALLELECTRON DZVP-ALL
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6
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|
1 0 0 6 1
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|
2808.0640000000 0.0020178300
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|
421.1383000000 0.0154332000
|
|
95.5866200000 0.0755815500
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|
26.7390000000 0.2478282000
|
|
8.4328270000 0.4793725000
|
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2.7605820000 0.3338344000
|
|
2 0 0 2 1
|
|
5.4470040000 -0.0778407700
|
|
0.4792422000 0.5689560000
|
|
3 0 0 1 1
|
|
0.1461565000 1.0000000000
|
|
2 1 1 4 1
|
|
18.1308500000 0.0158547300
|
|
4.0998830000 0.0956827700
|
|
1.1858370000 0.3049119000
|
|
0.3685974000 0.4935017000
|
|
3 1 1 1 1
|
|
0.1097200000 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
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|
N (621/41/1) DZVP-ALLELECTRON DZVP-ALL
|
|
6
|
|
1 0 0 6 1
|
|
3845.4150000000 0.0020186080
|
|
577.5332000000 0.0154077600
|
|
131.3198000000 0.0753714000
|
|
36.8237800000 0.2482122000
|
|
11.6701200000 0.4798274000
|
|
3.8542600000 0.3318012000
|
|
2 0 0 2 1
|
|
7.8295610000 -0.0776668700
|
|
0.6877351000 0.5654598000
|
|
3 0 0 1 1
|
|
0.2040388000 1.0000000000
|
|
2 1 1 4 1
|
|
26.8098400000 0.0154663100
|
|
6.0681540000 0.0964396800
|
|
1.7676260000 0.3083610000
|
|
0.5466728000 0.4911597000
|
|
3 1 1 1 1
|
|
0.1587289000 1.0000000000
|
|
3 2 2 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
O (621/41/1) DZVP-ALLELECTRON DZVP-ALL
|
|
6
|
|
1 0 0 6 1
|
|
5222.9020000000 -0.0019363720
|
|
782.5399000000 -0.0148506700
|
|
177.2674000000 -0.0733187000
|
|
49.5166900000 -0.2451162000
|
|
15.6664400000 -0.4802847000
|
|
5.1793600000 -0.3359427000
|
|
2 0 0 2 1
|
|
10.6014400000 0.0788058200
|
|
0.9423171000 -0.5676952000
|
|
3 0 0 1 1
|
|
0.2774746000 1.0000000000
|
|
2 1 1 4 1
|
|
33.4241300000 0.0175603300
|
|
7.6221710000 0.1076300000
|
|
2.2382090000 0.3235255000
|
|
0.6867300000 0.4832229000
|
|
3 1 1 1 1
|
|
0.1938135000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
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|
#
|
|
F (621/41/1) DZVP-ALLELECTRON DZVP-ALL
|
|
6
|
|
1 0 0 6 1
|
|
6384.7140000000 -0.0020301590
|
|
958.8865000000 -0.0154981000
|
|
218.1901000000 -0.0757786900
|
|
61.3647300000 -0.2502724000
|
|
19.6029000000 -0.4801086000
|
|
6.5648830000 -0.3271614000
|
|
2 0 0 2 1
|
|
13.8106900000 0.0790706600
|
|
1.2298670000 -0.5681216000
|
|
3 0 0 1 1
|
|
0.3584713000 1.0000000000
|
|
2 1 1 4 1
|
|
42.4699100000 0.0183170400
|
|
9.7138810000 0.1124513000
|
|
2.8640390000 0.3297771000
|
|
0.8746054000 0.4799772000
|
|
3 1 1 1 1
|
|
0.2425071000 1.0000000000
|
|
3 2 2 1 1
|
|
1.0000000000 1.0000000000
|
|
#
|
|
Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL
|
|
6
|
|
1 0 0 6 1
|
|
7883.8260000000 0.0020374790
|
|
1184.4060000000 0.0155468100
|
|
269.6731000000 0.0759637700
|
|
75.9416500000 0.2511027000
|
|
24.3210900000 0.4804765000
|
|
8.1832560000 0.3251142000
|
|
2 0 0 2 1
|
|
17.4495200000 -0.0790099700
|
|
1.5516320000 0.5676274000
|
|
3 0 0 1 1
|
|
0.4476986000 1.0000000000
|
|
2 1 1 4 1
|
|
52.9038100000 0.0187910600
|
|
12.1233600000 0.1157605000
|
|
3.5859220000 0.3342627000
|
|
1.0921630000 0.4778038000
|
|
3 1 1 1 1
|
|
0.2994419000 1.0000000000
|
|
3 2 2 1 1
|
|
1.2000000000 1.0000000000
|
|
#
|
|
Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
9911.9960000000 0.0019500000
|
|
1487.4550000000 0.0148800000
|
|
337.9539000000 0.0732600000
|
|
94.9139500000 0.2450700000
|
|
30.3415000000 0.4787800000
|
|
10.1908400000 0.3327300000
|
|
2 0 0 3 1
|
|
21.2296500000 -0.0917500000
|
|
1.9804180000 0.5721000000
|
|
0.6188824000 0.4550100000
|
|
3 0 0 2 1
|
|
0.6991738000 -0.1150200000
|
|
0.0618270500 0.6934500000
|
|
4 0 0 1 1
|
|
0.0237274100 1.0000000000
|
|
2 1 1 5 1
|
|
73.0853100000 -0.0165900000
|
|
16.8645600000 -0.1059900000
|
|
5.0553910000 -0.3220200000
|
|
1.5920210000 -0.4903600000
|
|
0.4702690000 -0.3121800000
|
|
3 1 1 2 1
|
|
0.1700000000 0.0412900000
|
|
0.0647000000 0.4041200000
|
|
4 1 1 1 1
|
|
0.0170000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1169000000 1.0000000000
|
|
#
|
|
Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
|
|
8
|
|
1 0 0 6 1
|
|
9911.9960000000 0.0019504590
|
|
1487.4550000000 0.0149171200
|
|
337.9539000000 0.0734165800
|
|
94.9139500000 0.2456910000
|
|
30.3415000000 0.4795611000
|
|
10.1908400000 0.3337213000
|
|
2 0 0 3 1
|
|
21.2296500000 0.0823028800
|
|
1.9804180000 -0.5608480000
|
|
0.6188824000 -0.5224378000
|
|
3 0 0 2 1
|
|
0.6991738000 0.0920975500
|
|
0.0618270500 -0.6708252000
|
|
4 0 0 1 1
|
|
0.0237274100 1.0000000000
|
|
2 1 1 4 1
|
|
73.0853100000 0.0167176300
|
|
16.8645600000 0.1065395000
|
|
5.0553910000 0.3242217000
|
|
1.5920210000 0.4891362000
|
|
3 1 1 1 1
|
|
0.4702690000 1.0000000000
|
|
4 1 1 1 1
|
|
0.0647000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1169000000 1.0000000000
|
|
#
|
|
Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
12436.6700000000 -0.0018333240
|
|
1862.2230000000 -0.0140828100
|
|
421.3745000000 -0.0700956200
|
|
117.6930000000 -0.2387718000
|
|
37.4314500000 -0.4787377000
|
|
12.5054900000 -0.3447773000
|
|
2 0 0 3 1
|
|
25.4514000000 0.0852139700
|
|
2.4528770000 -0.5646916000
|
|
0.8051333000 -0.5157275000
|
|
3 0 0 2 1
|
|
1.0820080000 -0.1113334000
|
|
0.1083340000 0.6481452000
|
|
4 0 0 1 1
|
|
0.0399073500 1.0000000000
|
|
2 1 1 4 1
|
|
92.4632200000 0.0162715700
|
|
21.5017700000 0.1045630000
|
|
6.5374420000 0.3224328000
|
|
2.1180810000 0.4940399000
|
|
3 1 1 1 1
|
|
0.6583148000 1.0000000000
|
|
4 1 1 1 1
|
|
0.1061000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1870000000 1.0000000000
|
|
#
|
|
Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
14724.4500000000 0.0018181970
|
|
2205.4630000000 0.0139580500
|
|
499.3021000000 0.0695009200
|
|
139.5901000000 0.2371061000
|
|
44.4922800000 0.4776104000
|
|
14.9056900000 0.3476339000
|
|
2 0 0 3 1
|
|
30.0750700000 -0.0878851200
|
|
2.9838330000 0.5677370000
|
|
1.0209900000 0.5105008000
|
|
3 0 0 2 1
|
|
1.4927790000 0.1341424000
|
|
0.1692291000 -0.6656758000
|
|
4 0 0 1 1
|
|
0.0617449100 1.0000000000
|
|
2 1 1 5 1
|
|
127.9161000000 0.0133024200
|
|
29.7767800000 0.0896709600
|
|
9.0917390000 0.2981308000
|
|
3.0009870000 0.4962628000
|
|
0.9695584000 0.3301450000
|
|
3 1 1 2 1
|
|
0.3756001000 0.2050982000
|
|
0.1250989000 0.5518101000
|
|
4 1 1 1 1
|
|
0.0417398100 1.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
17268.5800000000 -0.0017973950
|
|
2586.6510000000 -0.0137970400
|
|
585.6364000000 -0.0687807200
|
|
163.7736000000 -0.2352508000
|
|
52.2670300000 -0.4766194000
|
|
17.5416800000 -0.3507726000
|
|
2 0 0 3 1
|
|
35.1241400000 0.0902137000
|
|
3.5654230000 -0.5722548000
|
|
1.2591470000 -0.5045537000
|
|
3 0 0 2 1
|
|
1.9470140000 -0.1508352000
|
|
0.2367573000 0.6745594000
|
|
4 0 0 1 1
|
|
0.0858966400 1.0000000000
|
|
2 1 1 5 1
|
|
159.6817000000 -0.0123932000
|
|
37.2581700000 -0.0850800400
|
|
11.4382500000 -0.2905513000
|
|
3.8278340000 -0.4985588000
|
|
1.2679000000 -0.3325624000
|
|
3 1 1 2 1
|
|
0.5344095000 -0.2264369000
|
|
0.1829031000 -0.5553035000
|
|
4 1 1 1 1
|
|
0.0617872600 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
20024.9400000000 -0.0017787230
|
|
2999.4410000000 -0.0136540700
|
|
679.0868000000 -0.0681441600
|
|
189.9439000000 -0.2336137000
|
|
60.6834800000 -0.4757401000
|
|
20.3982300000 -0.3535470000
|
|
2 0 0 3 1
|
|
40.5941600000 -0.0922427200
|
|
4.1972190000 0.5774677000
|
|
1.5192950000 0.4983773000
|
|
3 0 0 2 1
|
|
2.4458590000 0.1631695000
|
|
0.3116159000 -0.6787174000
|
|
4 0 0 1 1
|
|
0.1120101000 1.0000000000
|
|
2 1 1 5 1
|
|
195.3994000000 -0.0116298200
|
|
45.6667500000 -0.0811413200
|
|
14.0730700000 -0.2837707000
|
|
4.7572430000 -0.5004074000
|
|
1.6035060000 -0.3357758000
|
|
3 1 1 2 1
|
|
0.7039432000 -0.2471697000
|
|
0.2451145000 -0.5552025000
|
|
4 1 1 1 1
|
|
0.0831324000 1.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
23050.0700000000 -0.0017566500
|
|
3451.8660000000 -0.0134893800
|
|
781.2787000000 -0.0674324900
|
|
218.4765000000 -0.2318604000
|
|
69.8326300000 -0.4749416000
|
|
23.4948000000 -0.3564992000
|
|
2 0 0 3 1
|
|
46.4823800000 -0.0940421700
|
|
4.8807490000 0.5828881000
|
|
1.8014760000 0.4923262000
|
|
3 0 0 2 1
|
|
2.9778040000 0.1731553000
|
|
0.3942510000 -0.6854363000
|
|
4 0 0 1 1
|
|
0.1417028000 1.0000000000
|
|
2 1 1 5 1
|
|
231.3313000000 0.0112789100
|
|
54.1461600000 0.0794256900
|
|
16.7576200000 0.2808799000
|
|
5.7193200000 0.5020190000
|
|
1.9560350000 0.3344146000
|
|
3 1 1 2 1
|
|
0.8955913000 0.2646811000
|
|
0.3094227000 0.5496127000
|
|
4 1 1 1 1
|
|
0.1021157000 1.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
26351.4600000000 0.0017324290
|
|
3945.0570000000 0.0133109400
|
|
892.4384000000 0.0666748300
|
|
249.4174000000 0.2300506000
|
|
79.7215700000 0.4742307000
|
|
26.8311400000 0.3595240000
|
|
2 0 0 3 1
|
|
52.7853000000 -0.0956295900
|
|
5.6156430000 0.5880840000
|
|
2.1059080000 0.4866982000
|
|
3 0 0 2 1
|
|
3.5586150000 0.1806891000
|
|
0.4847981000 -0.6884829000
|
|
4 0 0 1 1
|
|
0.1733310000 1.0000000000
|
|
2 1 1 5 1
|
|
271.0782000000 -0.0109256700
|
|
63.5472100000 -0.0775909100
|
|
19.7371100000 -0.2775159000
|
|
6.7889940000 -0.5031933000
|
|
2.3480300000 -0.3348426000
|
|
3 1 1 2 1
|
|
1.1066860000 -0.2765381000
|
|
0.3829680000 -0.5466768000
|
|
4 1 1 1 1
|
|
0.1251133000 1.0000000000
|
|
3 2 2 1 1
|
|
0.7500000000 1.0000000000
|
|
#
|
|
Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL
|
|
8
|
|
1 0 0 6 1
|
|
29505.7700000000 -0.0017375040
|
|
4419.2160000000 -0.0133380900
|
|
1000.5770000000 -0.0667249100
|
|
280.0380000000 -0.2298887000
|
|
89.7120800000 -0.4735744000
|
|
30.2798800000 -0.3599160000
|
|
2 0 0 3 1
|
|
59.5144000000 0.0970257400
|
|
6.3997780000 -0.5933987000
|
|
2.4314710000 -0.4810804000
|
|
3 0 0 2 1
|
|
4.1875360000 -0.1864000000
|
|
0.5832562000 0.6895689000
|
|
4 0 0 1 1
|
|
0.2071081000 1.0000000000
|
|
2 1 1 5 1
|
|
313.0218000000 0.0106753000
|
|
73.4872300000 0.0763095300
|
|
22.8979900000 0.2751271000
|
|
7.9322150000 0.5040719000
|
|
2.7702700000 0.3346271000
|
|
3 1 1 2 1
|
|
1.3318950000 0.2877000000
|
|
0.4618615000 0.5447527000
|
|
4 1 1 1 1
|
|
0.1502194000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8500000000 1.0000000000
|
|
#
|
|
K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL
|
|
10
|
|
1 0 0 6 1
|
|
33078.6500000000 0.0017266760
|
|
4954.9020000000 0.0132514200
|
|
1122.1310000000 0.0663142300
|
|
314.2081000000 0.2286724000
|
|
100.7763000000 0.4726698000
|
|
34.0613500000 0.3621416000
|
|
2 0 0 3 1
|
|
66.6029300000 -0.0984506600
|
|
7.2644560000 0.5941619000
|
|
2.8036790000 0.4799139000
|
|
3 0 0 3 1
|
|
4.8324390000 0.1972709000
|
|
0.7058188000 -0.6956473000
|
|
0.2697520000 -0.4228781000
|
|
4 0 0 2 1
|
|
0.3533535000 -0.1246783000
|
|
0.0420916300 0.7383633000
|
|
5 0 0 1 1
|
|
0.0174484800 1.0000000000
|
|
2 1 1 5 1
|
|
367.5115000000 -0.0100333200
|
|
86.2608600000 -0.0727348400
|
|
26.8979700000 -0.2679043000
|
|
9.3541250000 -0.5038367000
|
|
3.2920580000 -0.3426224000
|
|
3 1 1 2 1
|
|
1.6209190000 -0.2952722000
|
|
0.5872493000 -0.5563566000
|
|
4 1 1 1 1
|
|
0.2046941000 1.0000000000
|
|
5 1 1 1 1
|
|
0.0408000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.0741000000 1.0000000000
|
|
#
|
|
Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL
|
|
10
|
|
1 0 0 6 1
|
|
80289.6200000000 -0.0016562160
|
|
12027.3400000000 -0.0127092500
|
|
2724.2580000000 -0.0638517700
|
|
763.5617000000 -0.2221154000
|
|
246.0646000000 -0.4686049000
|
|
83.8683600000 -0.3733793000
|
|
2 0 0 3 1
|
|
161.7973000000 0.1066759000
|
|
18.7253700000 -0.6245943000
|
|
7.6364160000 -0.4496724000
|
|
3 0 0 3 1
|
|
14.1508300000 -0.2198077000
|
|
2.2528310000 0.7108760000
|
|
0.8644886000 0.4206572000
|
|
4 0 0 2 1
|
|
1.2230960000 0.1303169000
|
|
0.1429771000 -0.5708601000
|
|
5 0 0 1 1
|
|
0.0504603300 1.0000000000
|
|
2 1 1 5 1
|
|
1002.9740000000 0.0089143100
|
|
236.6253000000 0.0669704300
|
|
74.8923200000 0.2584147000
|
|
26.9312500000 0.5070620000
|
|
9.9267760000 0.3407511000
|
|
3 1 1 3 1
|
|
5.3446650000 0.3313745000
|
|
2.0247480000 0.5459871000
|
|
0.7366331000 0.2494767000
|
|
4 1 1 1 1
|
|
0.1410000000 1.0000000000
|
|
3 2 2 4 1
|
|
31.8126700000 -0.0668891400
|
|
8.6058710000 -0.2907401000
|
|
2.6093410000 -0.4984195000
|
|
0.6852135000 -0.4697251000
|
|
4 2 2 1 1
|
|
0.1100000000 1.0000000000
|
|
#
|
|
Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL
|
|
10
|
|
1 0 0 6 1
|
|
80289.6200000000 0.0016500000
|
|
12027.3400000000 0.0127400000
|
|
2724.2580000000 0.0634300000
|
|
763.5617000000 0.2238400000
|
|
246.0646000000 0.4469700000
|
|
83.8683600000 0.3432300000
|
|
2 0 0 3 1
|
|
161.7973000000 -0.0836100000
|
|
18.7253700000 0.7573900000
|
|
7.6364160000 0.5060700000
|
|
3 0 0 3 1
|
|
14.1508300000 -0.1441800000
|
|
2.2528310000 0.8250000000
|
|
0.8644886000 0.4798900000
|
|
4 0 0 2 1
|
|
1.2230960000 -0.0785900000
|
|
0.1429771000 0.5949100000
|
|
5 0 0 1 1
|
|
0.0504603300 1.0000000000
|
|
2 1 1 5 1
|
|
1002.9740000000 0.0089100000
|
|
236.6253000000 0.0666800000
|
|
74.8923200000 0.2569800000
|
|
26.9312500000 0.5058100000
|
|
9.9267760000 0.3376600000
|
|
3 1 1 3 1
|
|
5.3446650000 0.3484300000
|
|
2.0247480000 0.5954700000
|
|
0.7366331000 0.2609100000
|
|
4 1 1 1 1
|
|
0.1410000000 1.0000000000
|
|
3 2 2 4 1
|
|
31.8126700000 0.0636900000
|
|
8.6058710000 0.2755200000
|
|
2.6093410000 0.4756400000
|
|
0.6852135000 0.4480200000
|
|
4 2 2 1 1
|
|
0.1100000000 1.0000000000
|
|
#
|
|
Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL
|
|
13
|
|
1 0 0 6 1
|
|
80289.6200000000 0.0016500000
|
|
12027.3400000000 0.0127400000
|
|
2724.2580000000 0.0634300000
|
|
763.5617000000 0.2238400000
|
|
246.0646000000 0.4469700000
|
|
83.8683600000 0.3432300000
|
|
2 0 0 3 1
|
|
161.7973000000 -0.0836100000
|
|
18.7253700000 0.7573900000
|
|
7.6364160000 0.5060700000
|
|
3 0 0 3 1
|
|
14.1508300000 -0.1441800000
|
|
2.2528310000 0.8250000000
|
|
0.8644886000 0.4798900000
|
|
4 0 0 1 1
|
|
1.2230960000 1.0000000000
|
|
5 0 0 1 1
|
|
0.1429771000 1.0000000000
|
|
6 0 0 1 1
|
|
0.0504603300 1.0000000000
|
|
2 1 1 5 1
|
|
1002.9740000000 0.0089100000
|
|
236.6253000000 0.0666800000
|
|
74.8923200000 0.2569800000
|
|
26.9312500000 0.5058100000
|
|
9.9267760000 0.3376600000
|
|
3 1 1 2 1
|
|
5.3446650000 0.3484300000
|
|
2.0247480000 0.5954700000
|
|
4 1 1 1 1
|
|
0.7366331000 1.0000000000
|
|
5 1 1 1 1
|
|
0.1410000000 1.0000000000
|
|
3 2 2 3 1
|
|
31.8126700000 0.0636900000
|
|
8.6058710000 0.2755200000
|
|
2.6093410000 0.4756400000
|
|
4 2 2 1 1
|
|
0.6852135000 1.0000000000
|
|
5 2 2 1 1
|
|
0.1100000000 1.0000000000
|
|
#
|
|
Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL
|
|
10
|
|
1 0 0 6 1
|
|
82904.2200000000 -0.0017313190
|
|
12444.2300000000 -0.0132328300
|
|
2829.8530000000 -0.0658900700
|
|
797.8929000000 -0.2261988000
|
|
259.0647000000 -0.4683912000
|
|
89.0795100000 -0.3669156000
|
|
2 0 0 3 1
|
|
173.6817000000 -0.1071624000
|
|
20.1665000000 0.6264982000
|
|
8.2470820000 0.4478206000
|
|
3 0 0 3 1
|
|
15.3165800000 -0.2212375000
|
|
2.4557490000 0.7091911000
|
|
0.9548777000 0.4224147000
|
|
4 0 0 2 1
|
|
1.4100030000 -0.1404652000
|
|
0.1693441000 0.6012745000
|
|
5 0 0 1 1
|
|
0.0592210000 1.0000000000
|
|
2 1 1 5 1
|
|
1085.1780000000 0.0088260260
|
|
256.1809000000 0.0664454900
|
|
81.1402500000 0.2574246000
|
|
29.2225200000 0.5071455000
|
|
10.7937000000 0.3414356000
|
|
3 1 1 3 1
|
|
5.8412900000 0.3312126000
|
|
2.2263660000 0.5463760000
|
|
0.8211640000 0.2468144000
|
|
4 1 1 1 1
|
|
0.1690000000 1.0000000000
|
|
3 2 2 4 1
|
|
38.0934700000 -0.0606966400
|
|
10.4237600000 -0.2760500000
|
|
3.2532520000 -0.4982638000
|
|
0.9097528000 -0.4689898000
|
|
4 2 2 1 1
|
|
0.1720000000 1.0000000000
|
|
#
|
|
Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL
|
|
11
|
|
1 0 0 6 1
|
|
115354.1000000000 0.0016893780
|
|
17308.3900000000 0.0129218500
|
|
3932.8540000000 0.0645566100
|
|
1107.7720000000 0.2228721000
|
|
359.6334000000 0.4668337000
|
|
123.6999000000 0.3726870000
|
|
2 0 0 3 1
|
|
239.1218000000 0.1093640000
|
|
28.2681300000 -0.6294377000
|
|
11.7505700000 -0.4449871000
|
|
3 0 0 3 1
|
|
21.8299600000 0.2318734000
|
|
3.6088260000 -0.7272457000
|
|
1.5164870000 -0.4055866000
|
|
4 0 0 2 1
|
|
2.5209370000 0.2202626000
|
|
0.4093415000 -0.7163121000
|
|
5 0 0 1 1
|
|
0.1530953000 1.0000000000
|
|
2 1 1 5 1
|
|
1580.3740000000 0.0081757200
|
|
373.0976000000 0.0625525000
|
|
118.3523000000 0.2484745000
|
|
42.8589600000 0.5054137000
|
|
15.9778700000 0.3523443000
|
|
3 1 1 3 1
|
|
8.7533270000 0.3283504000
|
|
3.5160330000 0.5437991000
|
|
1.4307380000 0.2357859000
|
|
4 1 1 2 1
|
|
0.7091507000 -0.3244162000
|
|
0.2656835000 -0.5395416000
|
|
5 1 1 1 1
|
|
0.0943995000 1.0000000000
|
|
3 2 2 4 1
|
|
61.5144200000 0.0595776800
|
|
17.1619800000 0.2843781000
|
|
5.5384710000 0.5281856000
|
|
1.6848170000 0.4047724000
|
|
4 2 2 1 1
|
|
0.3620000000 1.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# DZVP basis sets for allelectron calculations optimized for the PADE (LDA)
|
|
# exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
################################################################################
|
|
#
|
|
H DZV-ALL-PADE
|
|
1
|
|
1 0 0 5 2
|
|
47.6766821949 -0.0039912598 0.0000000000
|
|
7.2138252786 -0.0254871433 0.0000000000
|
|
1.6553477814 -0.1498103667 0.0000000000
|
|
0.4620756821 -0.2465524925 0.0000000000
|
|
0.1633279056 -0.6895969065 1.0000000000
|
|
#
|
|
H DZVP-ALL-PADE
|
|
2
|
|
1 0 0 5 2
|
|
47.6766821949 -0.0039912598 0.0000000000
|
|
7.2138252786 -0.0254871433 0.0000000000
|
|
1.6553477814 -0.1498103667 0.0000000000
|
|
0.4620756821 -0.2465524925 0.0000000000
|
|
0.1633279056 -0.6895969065 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
He DZV-ALL-PADE
|
|
1
|
|
1 0 0 6 2
|
|
204.6501154200 0.0030044482 0.0000000000
|
|
31.4140748450 0.0221284099 0.0000000000
|
|
7.2438462856 0.1007469582 0.0000000000
|
|
2.0171174742 0.2853415709 0.0000000000
|
|
0.5990792530 0.4724594508 0.0000000000
|
|
0.1799489287 0.2977187692 1.0000000000
|
|
#
|
|
He DZVP-ALL-PADE
|
|
2
|
|
1 0 0 6 2
|
|
204.6501154200 0.0030044482 0.0000000000
|
|
31.4140748450 0.0221284099 0.0000000000
|
|
7.2438462856 0.1007469582 0.0000000000
|
|
2.0171174742 0.2853415709 0.0000000000
|
|
0.5990792530 0.4724594508 0.0000000000
|
|
0.1799489287 0.2977187692 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
Li DZV-ALL-PADE
|
|
1
|
|
1 0 0 9 3
|
|
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000
|
|
212.3358889800 -0.0061171237 0.0010947690 0.0000000000
|
|
48.4297216336 -0.0308807676 0.0055808506 0.0000000000
|
|
13.7257942708 -0.1130599452 0.0210246402 0.0000000000
|
|
4.3982155076 -0.2859257427 0.0578894771 0.0000000000
|
|
1.4963572281 -0.4501773541 0.1151205889 0.0000000000
|
|
0.5121133007 -0.2748376742 0.1143680207 0.0000000000
|
|
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000
|
|
0.0269341112 0.0043968126 -0.5468255164 1.0000000000
|
|
#
|
|
Li DZVP-ALL-PADE
|
|
1
|
|
1 0 1 9 3 1
|
|
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000
|
|
212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000
|
|
48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000
|
|
13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000
|
|
4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000
|
|
1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000
|
|
0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000
|
|
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000
|
|
0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000
|
|
#
|
|
Be DZV-ALL-PADE
|
|
1
|
|
1 0 0 9 3
|
|
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000
|
|
425.9069835160 -0.0054237190 0.0011215974 0.0000000000
|
|
96.6806600316 -0.0277505669 0.0057055932 0.0000000000
|
|
27.2706499785 -0.1041047062 0.0225470947 0.0000000000
|
|
8.7532305131 -0.2746537186 0.0630242360 0.0000000000
|
|
3.0282645637 -0.4478941550 0.1362247299 0.0000000000
|
|
1.0653214420 -0.2921373841 0.1257746042 0.0000000000
|
|
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000
|
|
0.0597629783 0.0044284677 -0.5743277205 1.0000000000
|
|
#
|
|
Be DZVP-ALL-PADE
|
|
1
|
|
1 0 1 9 3 1
|
|
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000
|
|
425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000
|
|
96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000
|
|
27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000
|
|
8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000
|
|
3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000
|
|
1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000
|
|
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000
|
|
0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000
|
|
#
|
|
B DZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 3 3
|
|
2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000
|
|
2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000
|
|
0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000
|
|
0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000
|
|
0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.4000000000 1.0000000000
|
|
#
|
|
C DZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 3 3
|
|
4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000
|
|
4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000
|
|
1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000
|
|
0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000
|
|
0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
N DZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 3 3
|
|
6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000
|
|
6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000
|
|
1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000
|
|
0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000
|
|
0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
O DZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 3 3
|
|
8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000
|
|
8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000
|
|
2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000
|
|
0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000
|
|
0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
F DZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 3 3
|
|
11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000
|
|
10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000
|
|
3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000
|
|
1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000
|
|
0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
1.0000000000 1.0000000000
|
|
#
|
|
Ne DZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 3 3
|
|
14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000
|
|
13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000
|
|
4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000
|
|
1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000
|
|
0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
1.2000000000 1.0000000000
|
|
#
|
|
Na DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000
|
|
103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000
|
|
37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000
|
|
14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000
|
|
5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000
|
|
2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000
|
|
0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000
|
|
0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000
|
|
0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1169000000 1.0000000000
|
|
#
|
|
Mg DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000
|
|
97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000
|
|
35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000
|
|
13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000
|
|
5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000
|
|
1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000
|
|
0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000
|
|
0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000
|
|
0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1870000000 1.0000000000
|
|
#
|
|
Al DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000
|
|
114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000
|
|
41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000
|
|
15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000
|
|
6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000
|
|
2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000
|
|
0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000
|
|
0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000
|
|
0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Si DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000
|
|
135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000
|
|
48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000
|
|
18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000
|
|
7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000
|
|
2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000
|
|
1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000
|
|
0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000
|
|
0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
P DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000
|
|
147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000
|
|
52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000
|
|
20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000
|
|
7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000
|
|
2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000
|
|
1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000
|
|
0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000
|
|
0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
S DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000
|
|
162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000
|
|
57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000
|
|
21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000
|
|
8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000
|
|
3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000
|
|
1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000
|
|
0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000
|
|
0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
Cl DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000
|
|
177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000
|
|
62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000
|
|
23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000
|
|
9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000
|
|
3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000
|
|
1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000
|
|
0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000
|
|
0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.7500000000 1.0000000000
|
|
#
|
|
Ar DZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 4 4
|
|
53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000
|
|
201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000
|
|
71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000
|
|
26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000
|
|
10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000
|
|
3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000
|
|
1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000
|
|
0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000
|
|
0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000
|
|
3 2 2 1 1
|
|
0.8500000000 1.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# DZVP basis sets for allelectron calculations optimized for the PADE (LDA)
|
|
# exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
# NEW
|
|
#
|
|
################################################################################
|
|
#
|
|
H DZV-ALL-PADE-NEW
|
|
1
|
|
1 0 0 5 2
|
|
47.6766821949 -0.0039912598 0.0000000000
|
|
7.2138252786 -0.0254871433 0.0000000000
|
|
1.6553477814 -0.1498103667 0.0000000000
|
|
0.4620756821 -0.2465524925 0.0000000000
|
|
0.1633279056 -0.6895969065 1.0000000000
|
|
#
|
|
H DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 0 5 2
|
|
47.6766821949 -0.0039912598 0.0000000000
|
|
7.2138252786 -0.0254871433 0.0000000000
|
|
1.6553477814 -0.1498103667 0.0000000000
|
|
0.4620756821 -0.2465524925 0.0000000000
|
|
0.1633279056 -0.6895969065 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
He DZV-ALL-PADE-NEW
|
|
1
|
|
1 0 0 6 2
|
|
204.6501154200 0.0030044482 0.0000000000
|
|
31.4140748450 0.0221284099 0.0000000000
|
|
7.2438462856 0.1007469582 0.0000000000
|
|
2.0171174742 0.2853415709 0.0000000000
|
|
0.5990792530 0.4724594508 0.0000000000
|
|
0.1799489287 0.2977187692 1.0000000000
|
|
#
|
|
He DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 0 6 2
|
|
204.6501154200 0.0030044482 0.0000000000
|
|
31.4140748450 0.0221284099 0.0000000000
|
|
7.2438462856 0.1007469582 0.0000000000
|
|
2.0171174742 0.2853415709 0.0000000000
|
|
0.5990792530 0.4724594508 0.0000000000
|
|
0.1799489287 0.2977187692 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
Li DZV-ALL-PADE-NEW
|
|
1
|
|
1 0 0 9 3
|
|
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000
|
|
212.3358889800 -0.0061171237 0.0010947690 0.0000000000
|
|
48.4297216336 -0.0308807676 0.0055808506 0.0000000000
|
|
13.7257942708 -0.1130599452 0.0210246402 0.0000000000
|
|
4.3982155076 -0.2859257427 0.0578894771 0.0000000000
|
|
1.4963572281 -0.4501773541 0.1151205889 0.0000000000
|
|
0.5121133007 -0.2748376742 0.1143680207 0.0000000000
|
|
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000
|
|
0.0269341112 0.0043968126 -0.5468255164 1.0000000000
|
|
#
|
|
Li DZVP-ALL-PADE-NEW
|
|
1
|
|
1 0 1 9 3 2
|
|
1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 0.0000000000
|
|
212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 0.0000000000
|
|
48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 0.0000000000
|
|
13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 0.0000000000
|
|
4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 0.0000000000
|
|
1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 0.0000000000
|
|
0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 0.0000000000
|
|
0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 1.0000000000 0.0000000000
|
|
0.0269341112 0.0043968126 -0.5468255164 1.0000000000 0.0000000000 1.0000000000
|
|
#
|
|
Be DZV-ALL-PADE-NEW
|
|
1
|
|
1 0 0 9 3
|
|
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000
|
|
425.9069835160 -0.0054237190 0.0011215974 0.0000000000
|
|
96.6806600316 -0.0277505669 0.0057055932 0.0000000000
|
|
27.2706499785 -0.1041047062 0.0225470947 0.0000000000
|
|
8.7532305131 -0.2746537186 0.0630242360 0.0000000000
|
|
3.0282645637 -0.4478941550 0.1362247299 0.0000000000
|
|
1.0653214420 -0.2921373841 0.1257746042 0.0000000000
|
|
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000
|
|
0.0597629783 0.0044284677 -0.5743277205 1.0000000000
|
|
#
|
|
Be DZVP-ALL-PADE-NEW
|
|
1
|
|
1 0 1 9 3 2
|
|
2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 0.0000000000
|
|
425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 0.0000000000
|
|
96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 0.0000000000
|
|
27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 0.0000000000
|
|
8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 0.0000000000
|
|
3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 0.0000000000
|
|
1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 0.0000000000
|
|
0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 1.0000000000 0.0000000000
|
|
0.0597629783 0.0044284677 -0.5743277205 1.0000000000 0.0000000000 1.0000000000
|
|
#
|
|
B DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 9 3 2
|
|
2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000
|
|
416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000
|
|
94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000
|
|
26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000
|
|
8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000
|
|
2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000
|
|
0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000
|
|
0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000
|
|
0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000
|
|
3 2 2 1 1
|
|
0.4000000000 1.0000000000
|
|
#
|
|
C DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 9 3 2
|
|
4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000
|
|
642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000
|
|
146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000
|
|
41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000
|
|
12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000
|
|
4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000
|
|
1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000
|
|
0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000
|
|
0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
C DZVP-ALL-PADE-NEW-CONFINED
|
|
2
|
|
1 0 1 9 3 2
|
|
4632.6109261696 -0.0010491808 0.0002461448 0.0000000000 0.0000000000 0.0000000000
|
|
743.7957159823 -0.0073693327 0.0017441253 0.0000000000 0.0000000000 0.0000000000
|
|
176.9921440195 -0.0356124607 0.0084765994 0.0000000000 0.0000000000 0.0000000000
|
|
51.1239838771 -0.1296976533 0.0325377884 0.0000000000 0.0000000000 0.0000000000
|
|
16.3281731915 -0.3377322464 0.0944035645 0.0000000000 -0.0162087526 0.0000000000
|
|
5.5265358443 -0.4718174357 0.1851968433 0.0000000000 -0.0517011722 0.0000000000
|
|
1.8931812532 -0.1789961518 0.0990225545 0.0000000000 -0.2045873835 0.0000000000
|
|
0.6098030227 0.0053187867 -0.4713283667 0.0000000000 -0.4496981983 0.0000000000
|
|
0.2069219808 -0.0024734214 -0.6664084300 1.0000000000 -0.4809024290 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
N DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 9 3 2
|
|
6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000
|
|
942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000
|
|
215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000
|
|
60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000
|
|
18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000
|
|
6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000
|
|
1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000
|
|
0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000
|
|
0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000
|
|
3 2 2 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
O DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 9 3 2
|
|
8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000
|
|
1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000
|
|
297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000
|
|
83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000
|
|
25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000
|
|
8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000
|
|
2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000
|
|
0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000
|
|
0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
F DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 9 3 2
|
|
11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000
|
|
1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000
|
|
395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000
|
|
109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000
|
|
33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000
|
|
10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000
|
|
3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000
|
|
1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000
|
|
0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000
|
|
3 2 2 1 1
|
|
1.0000000000 1.0000000000
|
|
#
|
|
Ne DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 9 3 2
|
|
14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000
|
|
2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000
|
|
508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000
|
|
140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000
|
|
42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000
|
|
13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000
|
|
4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000
|
|
1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000
|
|
0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000
|
|
3 2 2 1 1
|
|
1.2000000000 1.0000000000
|
|
#
|
|
Na DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000
|
|
103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000
|
|
37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000
|
|
14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000
|
|
5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000
|
|
2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000
|
|
0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 0.0000000000 0.0000000000
|
|
0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 1.0000000000 0.0000000000
|
|
0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1169000000 1.0000000000
|
|
#
|
|
Mg DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000
|
|
97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000
|
|
35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000
|
|
13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000
|
|
5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000
|
|
1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000
|
|
0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 0.0000000000 0.0000000000
|
|
0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 1.0000000000 0.0000000000
|
|
0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1870000000 1.0000000000
|
|
#
|
|
Al DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000
|
|
114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000
|
|
41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000
|
|
15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000
|
|
6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000
|
|
2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000
|
|
0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000
|
|
0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000
|
|
0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Si DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000
|
|
135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000
|
|
48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000
|
|
18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000
|
|
7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000
|
|
2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000
|
|
1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000
|
|
0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000
|
|
0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
Si DZVP-ALL-PADE-NEW-CONFINED
|
|
2
|
|
1 0 1 12 4 3
|
|
34205.8807706528 -0.0007250833 -0.0001923205 -0.0000562487 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
5862.8987880849 -0.0046320509 -0.0012317373 -0.0003597167 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1469.7841832649 -0.0215037349 -0.0057791418 -0.0016933695 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
437.7710897905 -0.0808773954 -0.0224211779 -0.0065639379 0.0000000000 -0.0018310926 0.0004497923 0.0000000000
|
|
145.2906854908 -0.2311846174 -0.0700642670 -0.0207468988 0.0000000000 -0.0086848321 0.0022634300 0.0000000000
|
|
52.4935101069 -0.4235892976 -0.1594640775 -0.0477647759 0.0000000000 -0.0401672864 0.0099776953 0.0000000000
|
|
20.1350286776 -0.3395538298 -0.1966123125 -0.0622802590 0.0000000000 -0.1384353363 0.0369505072 0.0000000000
|
|
7.7970699880 -0.0514349592 0.1015781624 0.0362142447 0.0000000000 -0.3280724073 0.0855552742 0.0000000000
|
|
3.0126365952 0.0007938866 0.6138991409 0.2684108647 0.0000000000 -0.4389286243 0.1342617724 0.0000000000
|
|
1.1536933283 0.0000152963 0.4217267721 0.3164997698 0.0000000000 -0.2544553578 -0.0014632113 0.0000000000
|
|
0.3215383280 -0.0000675058 0.0171213835 -0.5537569632 0.0000000000 -0.0222713737 -0.4583562382 0.0000000000
|
|
0.1132249636 0.0000282717 -0.0013106938 -0.6608856513 1.0000000000 0.0035467037 -0.6194427763 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
P DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000
|
|
147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000
|
|
52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000
|
|
20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000
|
|
7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000
|
|
2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000
|
|
1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000
|
|
0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000
|
|
0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
S DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000
|
|
162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000
|
|
57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000
|
|
21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000
|
|
8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000
|
|
3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000
|
|
1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000
|
|
0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000
|
|
0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
Cl DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000
|
|
177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000
|
|
62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000
|
|
23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000
|
|
9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000
|
|
3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000
|
|
1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000
|
|
0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000
|
|
0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000
|
|
3 2 2 1 1
|
|
0.7500000000 1.0000000000
|
|
#
|
|
Ar DZVP-ALL-PADE-NEW
|
|
2
|
|
1 0 1 12 4 3
|
|
53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000
|
|
201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000
|
|
71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000
|
|
26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000
|
|
10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000
|
|
3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000
|
|
1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000
|
|
0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000
|
|
0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000
|
|
3 2 2 1 1
|
|
0.8500000000 1.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# TZVP basis sets for allelectron calculations optimized for the PADE (LDA)
|
|
# exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
################################################################################
|
|
#
|
|
H TZV-ALL-PADE
|
|
1
|
|
1 0 0 5 3
|
|
47.6766821949 -0.0039912598 0.0000000000 0.0000000000
|
|
7.2138252786 -0.0254871433 0.0000000000 0.0000000000
|
|
1.6553477814 -0.1498103667 0.0000000000 0.0000000000
|
|
0.4620756821 -0.2465524925 1.0000000000 0.0000000000
|
|
0.1633279056 -0.6895969065 0.0000000000 1.0000000000
|
|
#
|
|
H TZVP-ALL-PADE
|
|
2
|
|
1 0 0 5 3
|
|
47.6766821949 -0.0039912598 0.0000000000 0.0000000000
|
|
7.2138252786 -0.0254871433 0.0000000000 0.0000000000
|
|
1.6553477814 -0.1498103667 0.0000000000 0.0000000000
|
|
0.4620756821 -0.2465524925 1.0000000000 0.0000000000
|
|
0.1633279056 -0.6895969065 0.0000000000 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
He TZV-ALL-PADE
|
|
1
|
|
1 0 0 6 3
|
|
204.6501154200 0.0030044482 0.0000000000 0.0000000000
|
|
31.4140748450 0.0221284099 0.0000000000 0.0000000000
|
|
7.2438462856 0.1007469582 0.0000000000 0.0000000000
|
|
2.0171174742 0.2853415709 0.0000000000 0.0000000000
|
|
0.5990792530 0.4724594508 1.0000000000 0.0000000000
|
|
0.1799489287 0.2977187692 0.0000000000 1.0000000000
|
|
#
|
|
He TZVP-ALL-PADE
|
|
2
|
|
1 0 0 6 3
|
|
204.6501154200 0.0030044482 0.0000000000 0.0000000000
|
|
31.4140748450 0.0221284099 0.0000000000 0.0000000000
|
|
7.2438462856 0.1007469582 0.0000000000 0.0000000000
|
|
2.0171174742 0.2853415709 0.0000000000 0.0000000000
|
|
0.5990792530 0.4724594508 1.0000000000 0.0000000000
|
|
0.1799489287 0.2977187692 0.0000000000 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
B TZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 4 3
|
|
2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000
|
|
2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000
|
|
0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000
|
|
0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000
|
|
0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.4000000000 1.0000000000
|
|
#
|
|
C TZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 4 3
|
|
4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000
|
|
4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000
|
|
1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000
|
|
0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000
|
|
0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
N TZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 4 3
|
|
6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000
|
|
6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000
|
|
1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000
|
|
0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000
|
|
0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
O TZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 4 3
|
|
8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000
|
|
8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000
|
|
2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000
|
|
0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000
|
|
0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
F TZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 4 3
|
|
11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000
|
|
10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000
|
|
3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000
|
|
1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000
|
|
0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
1.0000000000 1.0000000000
|
|
#
|
|
Ne TZVP-ALL-PADE
|
|
2
|
|
1 0 1 9 4 3
|
|
14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000
|
|
13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000
|
|
4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000
|
|
1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000
|
|
0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
1.2000000000 1.0000000000
|
|
#
|
|
Al TZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 5 4
|
|
27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000
|
|
114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000
|
|
41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000
|
|
15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000
|
|
6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000
|
|
2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000
|
|
0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000
|
|
0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000
|
|
0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Si TZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 5 4
|
|
34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000
|
|
135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000
|
|
48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000
|
|
18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000
|
|
7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000
|
|
2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000
|
|
1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000
|
|
0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000
|
|
0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
P TZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 5 4
|
|
36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000
|
|
147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000
|
|
52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000
|
|
20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000
|
|
7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000
|
|
2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000
|
|
1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000
|
|
0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000
|
|
0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
S TZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 5 4
|
|
43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000
|
|
162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000
|
|
57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000
|
|
21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000
|
|
8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000
|
|
3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000
|
|
1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000
|
|
0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000
|
|
0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
Cl TZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 5 4
|
|
46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000
|
|
177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000
|
|
62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000
|
|
23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000
|
|
9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000
|
|
3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000
|
|
1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000
|
|
0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000
|
|
0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.7500000000 1.0000000000
|
|
#
|
|
Ar TZVP-ALL-PADE
|
|
2
|
|
1 0 1 12 5 4
|
|
53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000
|
|
201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000
|
|
71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000
|
|
26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000
|
|
10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000
|
|
3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000
|
|
1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000
|
|
0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000
|
|
0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8500000000 1.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# DZVP basis sets for allelectron calculations optimized for the BLYP
|
|
# (Becke-Lee-Yang-Parr) exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
################################################################################
|
|
#
|
|
H DZV-ALL-BLYP
|
|
1
|
|
1 0 0 5 2
|
|
47.6766821949 -0.0043584463 0.0000000000
|
|
7.2138252786 -0.0280413054 0.0000000000
|
|
1.6553477814 -0.1607911988 0.0000000000
|
|
0.4620756821 -0.2616974130 0.0000000000
|
|
0.1633279056 -0.6663250351 1.0000000000
|
|
#
|
|
H DZVP-ALL-BLYP
|
|
2
|
|
1 0 0 5 2
|
|
47.6766821949 -0.0043584463 0.0000000000
|
|
7.2138252786 -0.0280413054 0.0000000000
|
|
1.6553477814 -0.1607911988 0.0000000000
|
|
0.4620756821 -0.2616974130 0.0000000000
|
|
0.1633279056 -0.6663250351 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# TZVP basis sets for allelectron calculations optimized for the BLYP
|
|
# (Becke-Lee-Yang-Parr) exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
################################################################################
|
|
#
|
|
O TZVP-ALL-BLYP
|
|
2
|
|
1 0 1 9 4 3
|
|
8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000
|
|
8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000
|
|
2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000
|
|
0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000
|
|
0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
F TZVP-ALL-BLYP
|
|
2
|
|
1 0 1 9 4 3
|
|
11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000
|
|
10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000
|
|
3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000
|
|
0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000
|
|
0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
1.0000000000 1.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# 6-31G* basis sets for allelectron calculations
|
|
#
|
|
################################################################################
|
|
#
|
|
H 6-31G*
|
|
2
|
|
1 0 0 3 1
|
|
18.7311369600 0.0334946043
|
|
2.8253943650 0.2347269535
|
|
0.6401216923 0.8137573262
|
|
2 0 0 1 1
|
|
0.1612777588 1.0000000000
|
|
#
|
|
He 6-31G*
|
|
2
|
|
1 0 0 3 1
|
|
38.4216340000 0.0237660000
|
|
5.7780300000 0.1546790000
|
|
1.2417740000 0.4696300000
|
|
2 0 0 1 1
|
|
0.2979640000 1.0000000000
|
|
#
|
|
Li 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
642.4189150000 0.0021426078
|
|
96.7985153000 0.0162088715
|
|
22.0911212000 0.0773155725
|
|
6.2010702500 0.2457860520
|
|
1.9351176800 0.4701890040
|
|
0.6367357890 0.3454708450
|
|
2 0 1 3 1 1
|
|
2.3249184080 -0.0350917459 0.0089415080
|
|
0.6324303556 -0.1912328440 0.1410094640
|
|
0.0790534347 1.0839878000 0.9453636950
|
|
3 0 1 1 1 1
|
|
0.0359619718 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.2000000000 1.0000000000
|
|
#
|
|
Be 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
1264.5856900000 0.0019447576
|
|
189.9368060000 0.0148350520
|
|
43.1590890000 0.0720905463
|
|
12.0986627000 0.2371541500
|
|
3.8063232200 0.4691986520
|
|
1.2728903000 0.3565202280
|
|
2 0 1 3 1 1
|
|
3.1964630980 -0.1126487290 0.0559801998
|
|
0.7478133038 -0.2295064090 0.2615506110
|
|
0.2199663302 1.1869167700 0.7939723390
|
|
3 0 1 1 1 1
|
|
0.0823099007 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.4000000000 1.0000000000
|
|
#
|
|
B 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
2068.8822500000 0.0018662746
|
|
310.6495700000 0.0142514817
|
|
70.6830330000 0.0695516185
|
|
19.8610803000 0.2325729330
|
|
6.2993048400 0.4670787120
|
|
2.1270269700 0.3634314400
|
|
2 0 1 3 1 1
|
|
4.7279710710 -0.1303937970 0.0745975799
|
|
1.1903377360 -0.1307889510 0.3078466770
|
|
0.3594116829 1.1309444800 0.7434568340
|
|
3 0 1 1 1 1
|
|
0.1267512469 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
C 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
3047.5248800000 0.0018347371
|
|
457.3695180000 0.0140373228
|
|
103.9486850000 0.0688426222
|
|
29.2101553000 0.2321844430
|
|
9.2866629600 0.4679413480
|
|
3.1639269600 0.3623119850
|
|
2 0 1 3 1 1
|
|
7.8682723500 -0.1193324200 0.0689990666
|
|
1.8812885400 -0.1608541520 0.3164239610
|
|
0.5442492580 1.1434564400 0.7443082910
|
|
3 0 1 1 1 1
|
|
0.1687144782 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
N 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
4173.5114600000 0.0018347722
|
|
627.4579110000 0.0139946270
|
|
142.9020930000 0.0685865518
|
|
40.2343293000 0.2322408730
|
|
12.8202129000 0.4690699480
|
|
4.3904370100 0.3604551990
|
|
2 0 1 3 1 1
|
|
11.6263618600 -0.1149611820 0.0675797439
|
|
2.7162798070 -0.1691174790 0.3239072960
|
|
0.7722183966 1.1458519500 0.7408951400
|
|
3 0 1 1 1 1
|
|
0.2120314975 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
O 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
5484.6716600000 0.0018310744
|
|
825.2349460000 0.0139501722
|
|
188.0469580000 0.0684450781
|
|
52.9645000000 0.2327143360
|
|
16.8975704000 0.4701928980
|
|
5.7996353400 0.3585208530
|
|
2 0 1 3 1 1
|
|
15.5396162500 -0.1107775490 0.0708742682
|
|
3.5999335860 -0.1480262620 0.3397528390
|
|
1.0137617500 1.1307670100 0.7271585770
|
|
3 0 1 1 1 1
|
|
0.2700058226 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
F 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
7001.7130900000 0.0018196169
|
|
1051.3660900000 0.0139160796
|
|
239.2856900000 0.0684053245
|
|
67.3974453000 0.2331857600
|
|
21.5199573000 0.4712674390
|
|
7.4031013000 0.3566185460
|
|
2 0 1 3 1 1
|
|
20.8479528000 -0.1085069750 0.0716287243
|
|
4.8083083400 -0.1464516580 0.3459121030
|
|
1.3440698600 1.1286885800 0.7224699570
|
|
3 0 1 1 1 1
|
|
0.3581513930 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
Ne 6-31G*
|
|
4
|
|
1 0 0 6 1
|
|
8425.8515300000 0.0018843480
|
|
1268.5194000000 0.0143368994
|
|
289.6214140000 0.0701096233
|
|
81.8590040000 0.2373732660
|
|
26.2515079000 0.4730071260
|
|
9.0947205100 0.3484012410
|
|
2 0 1 3 1 1
|
|
26.5321310000 -0.1071182870 0.0719095885
|
|
6.1017550100 -0.1461638210 0.3495133720
|
|
1.6962715300 1.1277735000 0.7199405120
|
|
3 0 1 1 1 1
|
|
0.4458187000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
Na 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
9993.2000000000 0.0019376600
|
|
1499.8900000000 0.0148070000
|
|
341.9510000000 0.0727055000
|
|
94.6796000000 0.2526290000
|
|
29.7345000000 0.4932420000
|
|
10.0063000000 0.3131690000
|
|
2 0 1 6 1 1
|
|
150.9630000000 -0.0035420800 0.0050016600
|
|
35.5878000000 -0.0439588000 0.0355109000
|
|
11.1683000000 -0.1097520000 0.1428250000
|
|
3.9020100000 0.1873980000 0.3386200000
|
|
1.3817700000 0.6466990000 0.4515790000
|
|
0.4663820000 0.3060580000 0.2732710000
|
|
3 0 1 3 1 1
|
|
0.4979660000 -0.2485030000 -0.0230225000
|
|
0.0843529000 -0.1317040000 0.9503590000
|
|
0.0666350000 1.2335200000 0.0598579000
|
|
4 0 1 1 1 1
|
|
0.0259544000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1750000000 1.0000000000
|
|
#
|
|
Mg 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
11722.8000000000 0.0019778300
|
|
1759.9300000000 0.0151140000
|
|
400.8460000000 0.0739108000
|
|
112.8070000000 0.2491910000
|
|
35.9997000000 0.4879280000
|
|
12.1828000000 0.3196620000
|
|
2 0 1 6 1 1
|
|
189.1800000000 -0.0032371700 0.0049281300
|
|
45.2119000000 -0.0410079000 0.0349888000
|
|
14.3563000000 -0.1126000000 0.1407250000
|
|
5.1388600000 0.1486330000 0.3336420000
|
|
1.9065200000 0.6164970000 0.4449400000
|
|
0.7058870000 0.3648290000 0.2692540000
|
|
3 0 1 3 1 1
|
|
0.9293400000 -0.2122900000 -0.0224192000
|
|
0.2690350000 -0.1079850000 0.1922710000
|
|
0.1173790000 1.1758400000 0.8461810000
|
|
4 0 1 1 1 1
|
|
0.0421061000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1750000000 1.0000000000
|
|
#
|
|
Al 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
13983.1000000000 0.0019426700
|
|
2098.7500000000 0.0148599000
|
|
477.7050000000 0.0728494000
|
|
134.3600000000 0.2468300000
|
|
42.8709000000 0.4872580000
|
|
14.5189000000 0.3234960000
|
|
2 0 1 6 1 1
|
|
239.6680000000 -0.0029261900 0.0046028500
|
|
57.4419000000 -0.0374083000 0.0331990000
|
|
18.2859000000 -0.1144870000 0.1362820000
|
|
6.5991400000 0.1156350000 0.3304760000
|
|
2.4904900000 0.6125950000 0.4491460000
|
|
0.9445450000 0.3937990000 0.2657040000
|
|
3 0 1 3 1 1
|
|
1.2779000000 -0.2276060000 -0.0175126000
|
|
0.3975900000 0.0014458300 0.2445330000
|
|
0.1600950000 1.0927900000 0.8049340000
|
|
4 0 1 1 1 1
|
|
0.0556577000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.3250000000 1.0000000000
|
|
#
|
|
Si 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
16115.9000000000 0.0019594800
|
|
2425.5800000000 0.0149288000
|
|
553.8670000000 0.0728478000
|
|
156.3400000000 0.2461300000
|
|
50.0683000000 0.4859140000
|
|
17.0178000000 0.3250020000
|
|
2 0 1 6 1 1
|
|
292.7180000000 -0.0027809400 0.0044382600
|
|
69.8731000000 -0.0357146000 0.0326679000
|
|
22.3363000000 -0.1149850000 0.1347210000
|
|
8.1503900000 0.0935634000 0.3286780000
|
|
3.1345800000 0.6030170000 0.4496400000
|
|
1.2254300000 0.4189590000 0.2613720000
|
|
3 0 1 3 1 1
|
|
1.7273800000 -0.2446300000 -0.0177951000
|
|
0.5729220000 0.0043157200 0.2535390000
|
|
0.2221920000 1.0981800000 0.8006690000
|
|
4 0 1 1 1 1
|
|
0.0778369000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
P 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
19413.3000000000 0.0018516000
|
|
2909.4200000000 0.0142062000
|
|
661.3640000000 0.0699995000
|
|
185.7590000000 0.2400790000
|
|
59.1943000000 0.4847620000
|
|
20.0310000000 0.3352000000
|
|
2 0 1 6 1 1
|
|
339.4780000000 -0.0027821700 0.0045646200
|
|
81.0101000000 -0.0360499000 0.0336936000
|
|
25.8780000000 -0.1166310000 0.1397550000
|
|
9.4522100000 0.0968328000 0.3393620000
|
|
3.6656600000 0.6144180000 0.4509210000
|
|
1.4674600000 0.4037980000 0.2385860000
|
|
3 0 1 3 1 1
|
|
2.1562300000 -0.2529230000 -0.0177653000
|
|
0.7489970000 0.0328517000 0.2740580000
|
|
0.2831450000 1.0812500000 0.7854210000
|
|
4 0 1 1 1 1
|
|
0.0998317000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
S 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
21917.1000000000 0.0018692400
|
|
3301.4900000000 0.0142303000
|
|
754.1460000000 0.0696962000
|
|
212.7110000000 0.2384870000
|
|
67.9896000000 0.4833070000
|
|
23.0515000000 0.3380740000
|
|
2 0 1 6 1 1
|
|
423.7350000000 -0.0023767700 0.0040610100
|
|
100.7100000000 -0.0316930000 0.0306813000
|
|
32.1599000000 -0.1133170000 0.1304520000
|
|
11.8079000000 0.0560900000 0.3272050000
|
|
4.6311000000 0.5922550000 0.4528510000
|
|
1.8702500000 0.4550060000 0.2560420000
|
|
3 0 1 3 1 1
|
|
2.6158400000 -0.2503740000 -0.0145105000
|
|
0.9221670000 0.0669570000 0.3102630000
|
|
0.3412870000 1.0545100000 0.7544830000
|
|
4 0 1 1 1 1
|
|
0.1171670000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
Cl 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
25180.1000000000 0.0018329600
|
|
3780.3500000000 0.0140342000
|
|
860.4740000000 0.0690974000
|
|
242.1450000000 0.2374520000
|
|
77.3349000000 0.4830340000
|
|
26.2470000000 0.3398560000
|
|
2 0 1 6 1 1
|
|
491.7650000000 -0.0022973900 0.0039894000
|
|
116.9840000000 -0.0307137000 0.0303177000
|
|
37.4153000000 -0.1125280000 0.1298800000
|
|
13.7834000000 0.0450163000 0.3279510000
|
|
5.4521500000 0.5893530000 0.4535270000
|
|
2.2258800000 0.4652060000 0.2521540000
|
|
3 0 1 3 1 1
|
|
3.1864900000 -0.2518270000 -0.0142993000
|
|
1.1442700000 0.0615890000 0.3235720000
|
|
0.4203770000 1.0601800000 0.7435070000
|
|
4 0 1 1 1 1
|
|
0.1426570000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.7500000000 1.0000000000
|
|
#
|
|
Ar 6-31G*
|
|
5
|
|
1 0 0 6 1
|
|
28348.3000000000 0.0018252600
|
|
4257.6200000000 0.0139686000
|
|
969.8570000000 0.0687073000
|
|
273.2630000000 0.2362040000
|
|
87.3695000000 0.4822140000
|
|
29.6867000000 0.3420430000
|
|
2 0 1 6 1 1
|
|
575.8910000000 -0.0021597200 0.0038066500
|
|
136.8160000000 -0.0290775000 0.0292305000
|
|
43.8098000000 -0.1108270000 0.1264670000
|
|
16.2094000000 0.0276999000 0.3235100000
|
|
6.4608400000 0.5776130000 0.4548960000
|
|
2.6511400000 0.4886880000 0.2566300000
|
|
3 0 1 3 1 1
|
|
3.8602800000 -0.2555920000 -0.0159197000
|
|
1.4137300000 0.0378066000 0.3246460000
|
|
0.5166460000 1.0805600000 0.7439900000
|
|
4 0 1 1 1 1
|
|
0.1738880000 1.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8500000000 1.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA)
|
|
# exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
################################################################################
|
|
#
|
|
H SZV-GTH-PADE
|
|
1
|
|
1 0 0 4 1
|
|
8.3744350009 -0.0238943732
|
|
1.8058681460 -0.1397943259
|
|
0.4852531032 -0.2530970874
|
|
0.1658235797 -0.6955307423
|
|
#
|
|
H DZV-GTH-PADE
|
|
1
|
|
1 0 0 4 2
|
|
8.3744350009 -0.0238943732 0.0000000000
|
|
1.8058681460 -0.1397943259 0.0000000000
|
|
0.4852531032 -0.2530970874 0.0000000000
|
|
0.1658235797 -0.6955307423 1.0000000000
|
|
#
|
|
H DZV-GTH-PADE-CONFINED
|
|
1
|
|
1 0 0 4 2
|
|
8.3744350009 -0.0283380594 0.0000000000
|
|
1.8058681460 -0.1333808815 0.0000000000
|
|
0.4852531032 -0.3995678166 0.0000000000
|
|
0.1658235797 -0.5531027153 1.0000000000
|
|
#
|
|
H DZVP-GTH-PADE
|
|
2
|
|
1 0 0 4 2
|
|
8.3744350009 -0.0238943732 0.0000000000
|
|
1.8058681460 -0.1397943259 0.0000000000
|
|
0.4852531032 -0.2530970874 0.0000000000
|
|
0.1658235797 -0.6955307423 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
H DZVP-GTH-PADE-CONFINED
|
|
2
|
|
1 0 0 4 2
|
|
8.3744350009 -0.0283380594 0.0000000000
|
|
1.8058681460 -0.1333808815 0.0000000000
|
|
0.4852531032 -0.3995678166 0.0000000000
|
|
0.1658235797 -0.5531027153 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
### DEB
|
|
H MAO-PRIM
|
|
2
|
|
1 0 0 4 4
|
|
8.3744350009 1.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1.8058681460 0.0000000000 1.0000000000 0.0000000000 0.0000000000
|
|
0.4852531032 0.0000000000 0.0000000000 1.0000000000 0.0000000000
|
|
0.1658235797 0.0000000000 0.0000000000 0.0000000000 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
He DZV-GTH-PADE
|
|
1
|
|
1 0 0 4 2
|
|
10.9449874915 -0.0753847695 0.0000000000
|
|
2.7220103814 -0.2478759473 0.0000000000
|
|
0.7380855468 -0.4844314598 0.0000000000
|
|
0.2044485380 -0.3633328585 1.0000000000
|
|
#
|
|
He DZVP-GTH-PADE
|
|
2
|
|
1 0 0 4 2
|
|
10.9449874915 -0.0753847695 0.0000000000
|
|
2.7220103814 -0.2478759473 0.0000000000
|
|
0.7380855468 -0.4844314598 0.0000000000
|
|
0.2044485380 -0.3633328585 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
Li DZV-GTH-PADE
|
|
1
|
|
1 0 0 6 3
|
|
9.0645724591 0.1412707699 -0.0257336579 0.0000000000
|
|
4.3479418841 0.2767295609 -0.0520596034 0.0000000000
|
|
1.4344377059 0.4501408198 -0.1264254986 0.0000000000
|
|
0.4969595308 0.2616803664 -0.1023799272 0.0000000000
|
|
0.0729934685 0.0116600998 0.5635942604 0.0000000000
|
|
0.0264321968 -0.0038582262 0.5289910438 1.0000000000
|
|
#
|
|
Li DZVP-GTH-PADE
|
|
1
|
|
1 0 1 6 3 3
|
|
9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000
|
|
0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000
|
|
0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000
|
|
#
|
|
Be DZV-GTH-PADE
|
|
1
|
|
1 0 0 6 3
|
|
16.1605993866 0.1059191045 -0.0252247893 0.0000000000
|
|
8.2781849385 0.3141963412 -0.0592178229 0.0000000000
|
|
2.7429504166 0.4327229195 -0.1590666667 0.0000000000
|
|
1.0050808492 0.2646169070 -0.0970095401 0.0000000000
|
|
0.1765058796 0.0128470696 0.5606449178 0.0000000000
|
|
0.0580428345 -0.0034490257 0.5479193518 1.0000000000
|
|
#
|
|
Be DZVP-GTH-PADE
|
|
1
|
|
1 0 1 6 3 3
|
|
16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000
|
|
0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000
|
|
0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000
|
|
#
|
|
B DZVP-GTH-PADE
|
|
2
|
|
2 0 1 4 2 2
|
|
2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000
|
|
0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000
|
|
0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000
|
|
0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000
|
|
3 2 2 1 1
|
|
0.4000000000 1.0000000000
|
|
#
|
|
C SZV-GTH-PADE
|
|
1
|
|
2 0 1 4 1 1
|
|
4.3362505404 0.1490793580 -0.0878122158
|
|
1.2881820646 -0.0292634544 -0.2775568334
|
|
0.4037764944 -0.6882043984 -0.4712287175
|
|
0.1187878168 -0.3964423560 -0.4058040746
|
|
#
|
|
C DZVP-GTH-PADE
|
|
2
|
|
2 0 1 4 2 2
|
|
4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000
|
|
1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000
|
|
0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000
|
|
0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
C DZVP-GTH-PADE-CONFINED
|
|
2
|
|
2 0 1 4 2 2
|
|
4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000
|
|
1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000
|
|
0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000
|
|
0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
N SZV-GTH-PADE
|
|
1
|
|
2 0 1 4 1 1
|
|
6.1527081270 0.1506293354 -0.0950596846
|
|
1.8236453987 -0.0360069142 -0.2918844594
|
|
0.5676671941 -0.6942003416 -0.4739047963
|
|
0.1628232875 -0.3878973877 -0.3893444095
|
|
#
|
|
N DZVP-GTH-PADE
|
|
2
|
|
2 0 1 4 2 2
|
|
6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000
|
|
1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000
|
|
0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000
|
|
0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000
|
|
3 2 2 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
O SZV-GTH-PADE
|
|
1
|
|
2 0 1 4 1 1
|
|
8.3044042305 0.1510163077 -0.0995678047
|
|
2.4579452461 -0.0393193874 -0.3011430914
|
|
0.7597363524 -0.6971729792 -0.4750852730
|
|
0.2136387585 -0.3841125601 -0.3798775565
|
|
#
|
|
O DZVP-GTH-PADE
|
|
2
|
|
2 0 1 4 2 2
|
|
8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000
|
|
2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000
|
|
0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000
|
|
0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
####DEB
|
|
O MAO-PRIM
|
|
3
|
|
1 0 0 4 4
|
|
8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000
|
|
0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000
|
|
0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000
|
|
2 1 1 4 4
|
|
8.3044042305 1.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2.4579452461 0.0000000000 1.0000000000 0.0000000000 0.0000000000
|
|
0.7597363524 0.0000000000 0.0000000000 1.0000000000 0.0000000000
|
|
0.2136387585 0.0000000000 0.0000000000 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
O DZVP-GTH-PADE-CONFINED
|
|
2
|
|
2 0 1 4 2 2
|
|
8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000
|
|
2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000
|
|
0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000
|
|
0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
F SZV-GTH-PADE
|
|
1
|
|
2 0 1 4 1 1
|
|
10.7079864789 0.1525178335 -0.1028649155
|
|
3.1757211287 -0.0450362306 -0.3085266108
|
|
0.9750975998 -0.6987425203 -0.4757649137
|
|
0.2701247513 -0.3801470840 -0.3724955108
|
|
#
|
|
F DZVP-GTH-PADE
|
|
2
|
|
2 0 1 4 2 2
|
|
10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000
|
|
3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000
|
|
0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000
|
|
0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000
|
|
3 2 2 1 1
|
|
1.0000000000 1.0000000000
|
|
#
|
|
Ne SZV-GTH-PADE
|
|
1
|
|
2 0 1 4 1 1
|
|
13.7594457910 0.1483426269 -0.1044040672
|
|
4.0425314051 -0.0356303947 -0.3108896070
|
|
1.2355194419 -0.7010725739 -0.4760215931
|
|
0.3367033579 -0.3841124763 -0.3721573833
|
|
#
|
|
Ne DZVP-GTH-PADE
|
|
2
|
|
2 0 1 4 2 2
|
|
13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000
|
|
4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000
|
|
1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000
|
|
0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000
|
|
3 2 2 1 1
|
|
1.2000000000 1.0000000000
|
|
#
|
|
Na SZV-GTH-PADE
|
|
1
|
|
2 0 1 6 2 1
|
|
17.6699685720 -0.1362341108 0.0270952595 0.0791962955
|
|
6.9071803380 -0.0645881804 0.0098743015 0.2184099565
|
|
2.6099085380 0.3866064317 -0.0737148250 0.3764868181
|
|
0.9649711690 0.5971408467 -0.2186736173 0.3922334703
|
|
0.3400394180 0.1756759463 -0.0301109343 0.1808450956
|
|
0.0432486776 -0.0017104609 1.0388873735 0.0057698929
|
|
#
|
|
Na DZVP-GTH-PADE
|
|
2
|
|
2 0 1 6 3 3
|
|
17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000
|
|
6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000
|
|
2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000
|
|
0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000
|
|
0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000
|
|
0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1169000000 1.0000000000
|
|
#
|
|
Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE
|
|
2
|
|
2 0 1 6 3 3
|
|
28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000
|
|
11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000
|
|
4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000
|
|
1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000
|
|
0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000
|
|
0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1870000000 1.0000000000
|
|
#
|
|
Mg DZVP-GTH-PADE-q2
|
|
2
|
|
3 0 0 4 2
|
|
2.9198644211 -0.0025733539 0.0000000000
|
|
0.8049484892 0.2058124895 0.0000000000
|
|
0.1126554966 -0.6457766724 0.0000000000
|
|
0.0413625487 -0.4747074468 1.0000000000
|
|
3 1 1 1 1
|
|
0.2000000000 1.0000000000
|
|
#
|
|
Al DZVP-GTH-PADE
|
|
2
|
|
3 0 1 4 2 2
|
|
0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000
|
|
0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000
|
|
0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000
|
|
0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Al DZVP-GTH-PADE-CONFINED
|
|
2
|
|
3 0 1 4 2 2
|
|
0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000
|
|
0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000
|
|
0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000
|
|
0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Si SZV-GTH-PADE
|
|
1
|
|
3 0 1 4 1 1
|
|
1.2032422345 0.3290350445 0.0474539126
|
|
0.4688409786 -0.2533118323 -0.2594473573
|
|
0.1679863234 -0.7870946277 -0.5440929303
|
|
0.0575619526 -0.1909898479 -0.3624010364
|
|
#
|
|
Si DZVP-GTH-PADE
|
|
2
|
|
3 0 1 4 2 2
|
|
1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000
|
|
0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000
|
|
0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000
|
|
0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
Si DZVP-GTH-PADE-CONFINED
|
|
2
|
|
3 0 1 4 2 2
|
|
1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000
|
|
0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000
|
|
0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000
|
|
0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
P SZV-GTH-PADE
|
|
1
|
|
3 0 1 4 1 1
|
|
1.4961048190 0.3653028603 0.0816119465
|
|
0.7168717560 -0.2125795312 -0.2627452850
|
|
0.2411410649 -0.8136062969 -0.5627188034
|
|
0.0803403985 -0.2362293752 -0.3691372243
|
|
#
|
|
P DZVP-GTH-PADE
|
|
2
|
|
3 0 1 4 2 2
|
|
1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000
|
|
0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000
|
|
0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000
|
|
0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
S SZV-GTH-PADE
|
|
1
|
|
3 0 1 4 1 1
|
|
1.8379557070 0.3832201009 0.1221451195
|
|
1.0358088377 -0.1682229539 -0.2752006797
|
|
0.3298020165 -0.8258487331 -0.5729080701
|
|
0.1073546335 -0.2832847829 -0.3825524954
|
|
#
|
|
S DZVP-GTH-PADE
|
|
2
|
|
3 0 1 4 2 2
|
|
1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000
|
|
1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000
|
|
0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000
|
|
0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
Cl DZVP-GTH-PADE
|
|
2
|
|
3 0 1 4 2 2
|
|
2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000
|
|
1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000
|
|
0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000
|
|
0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000
|
|
3 2 2 1 1
|
|
0.7500000000 1.0000000000
|
|
#
|
|
Ar DZVP-GTH-PADE
|
|
2
|
|
3 0 1 4 2 2
|
|
2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000
|
|
1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000
|
|
0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000
|
|
0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000
|
|
3 2 2 1 1
|
|
0.8500000000 1.0000000000
|
|
#
|
|
K DZVP-GTH-PADE
|
|
2
|
|
3 0 1 6 3 3
|
|
4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000
|
|
3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000
|
|
1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000
|
|
0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000
|
|
0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000
|
|
0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.0741000000 1.0000000000
|
|
#
|
|
K DZVP-GTH-PADE-CONFINED
|
|
2
|
|
3 0 1 6 3 3
|
|
5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000
|
|
3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000
|
|
1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000
|
|
0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000
|
|
0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000
|
|
0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.0741000000 1.0000000000
|
|
#
|
|
# Calcium
|
|
#
|
|
# Z(nuc) = 20
|
|
# Z(eff) = 10
|
|
# E(ref) = -36.614864 a.u. (DZV)
|
|
#
|
|
Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE
|
|
2
|
|
3 0 1 4 3 2
|
|
2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000
|
|
1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000
|
|
0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000
|
|
0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000
|
|
3 2 2 1 1
|
|
0.1088000000 1.0000000000
|
|
#
|
|
# Scandium
|
|
#
|
|
# Z(nuc) = 21
|
|
# Z(eff) = 11
|
|
# E(ref) = -46.447044 a.u.
|
|
#
|
|
Sc DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865
|
|
3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932
|
|
1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137
|
|
0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705
|
|
0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309
|
|
0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523
|
|
#
|
|
# Titanium
|
|
#
|
|
# Z(nuc) = 22
|
|
# Z(eff) = 12
|
|
# E(ref) = -57.906922 a.u.
|
|
#
|
|
Ti DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505
|
|
3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119
|
|
1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864
|
|
0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935
|
|
0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943
|
|
0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640
|
|
#
|
|
# r(cov) = 2.494 a.u.
|
|
# E(ref) = -57.768017 a.u.
|
|
#
|
|
Ti DZV-GTH-PADE-CONFINED
|
|
1
|
|
3 0 2 6 3 2 2
|
|
7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688
|
|
3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412
|
|
1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233
|
|
0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742
|
|
0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049
|
|
0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629
|
|
#
|
|
# Vanadium
|
|
#
|
|
# Z(nuc) = 23
|
|
# Z(eff) = 13
|
|
# E(ref) = -71.188765 a.u.
|
|
#
|
|
V DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262
|
|
4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040
|
|
1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101
|
|
0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208
|
|
0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397
|
|
0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584
|
|
#
|
|
# Chromium
|
|
#
|
|
# Z(nuc) = 24
|
|
# Z(eff) = 14
|
|
# E(ref) = -86.421763 a.u.
|
|
#
|
|
Cr DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735
|
|
4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574
|
|
1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508
|
|
0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055
|
|
0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382
|
|
0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944
|
|
#
|
|
# Manganese
|
|
#
|
|
# Z(nuc) = 25
|
|
# Z(eff) = 15
|
|
# E(ref) = -103.693822 a.u.
|
|
#
|
|
Mn DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197
|
|
4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441
|
|
1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521
|
|
0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142
|
|
0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497
|
|
0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336
|
|
#
|
|
# Iron
|
|
#
|
|
# Z(nuc) = 26
|
|
# Z(eff) = 16
|
|
# E(ref) = -123.167637 a.u.
|
|
#
|
|
Fe DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973
|
|
4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896
|
|
1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670
|
|
0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890
|
|
0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614
|
|
0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056
|
|
#
|
|
#
|
|
# Cobalt
|
|
#
|
|
# Z(nuc) = 27
|
|
# Z(eff) = 17
|
|
# E(ref) = -145.074726 a.u.
|
|
#
|
|
Co DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329
|
|
4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934
|
|
1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695
|
|
0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534
|
|
0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030
|
|
0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940
|
|
#
|
|
# Nickel
|
|
#
|
|
# Z(nuc) = 28
|
|
# Z(eff) = 18
|
|
# E(ref) = -169.014868 a.u. (DZV)
|
|
#
|
|
Ni SZV-GTH-PADE-q18 SZV-GTH-PADE
|
|
1
|
|
3 0 2 6 2 1 1
|
|
9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104
|
|
4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964
|
|
2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353
|
|
0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539
|
|
0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814
|
|
0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775
|
|
#
|
|
Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED
|
|
1
|
|
3 0 2 6 2 1 1
|
|
9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528
|
|
4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452
|
|
2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726
|
|
0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363
|
|
0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216
|
|
0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500
|
|
#
|
|
Ni DZV-GTH-PADE-q18 DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 3 2 2
|
|
9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181
|
|
4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339
|
|
2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868
|
|
0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351
|
|
0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148
|
|
0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274
|
|
#
|
|
Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED
|
|
1
|
|
3 0 2 6 3 2 2
|
|
9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456
|
|
4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085
|
|
2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476
|
|
0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312
|
|
0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551
|
|
0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821
|
|
#
|
|
# Z(nuc) = 28
|
|
# Z(eff) = 10
|
|
# E(ref) = -36.954230 a.u.
|
|
#
|
|
Ni DZV-GTH-PADE-q10
|
|
1
|
|
3 0 2 6 2 2 2
|
|
5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062
|
|
2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369
|
|
1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016
|
|
0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516
|
|
0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785
|
|
0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041
|
|
#
|
|
# Copper
|
|
#
|
|
# Z(nuc) = 29
|
|
# Z(eff) = 11
|
|
# E(ref) = -47.922396 a.u.
|
|
#
|
|
Cu DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 2 2 2
|
|
5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492
|
|
2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062
|
|
1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917
|
|
0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212
|
|
0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905
|
|
0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979
|
|
#
|
|
# Zinc
|
|
#
|
|
# Z(nuc) = 30
|
|
# Z(eff) = 12
|
|
# E(ref) = -60.408339 a.u.
|
|
#
|
|
Zn DZV-GTH-PADE
|
|
1
|
|
3 0 2 6 2 2 2
|
|
6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361
|
|
3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057
|
|
1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087
|
|
0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612
|
|
0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382
|
|
0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633
|
|
#
|
|
# r(cov) = 2.362 a.u.
|
|
# E(ref) = -60.299849 a.u.
|
|
#
|
|
Zn DZV-GTH-PADE-CONFINED
|
|
1
|
|
3 0 2 6 2 2 2
|
|
6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104
|
|
3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901
|
|
1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277
|
|
0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487
|
|
0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078
|
|
0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665
|
|
#
|
|
# Z(nuc) = 35
|
|
# Z(eff) = 7
|
|
# E(ref) = -13.399562 a.u.
|
|
#
|
|
Br DZVP-GTH-PADE
|
|
2
|
|
4 0 1 6 2 2
|
|
3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000
|
|
2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000
|
|
0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000
|
|
0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000
|
|
0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000
|
|
0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000
|
|
4 2 2 1 1
|
|
0.3620000000 1.0000000000
|
|
#
|
|
# Yttrium
|
|
#
|
|
# Z(nuc) = 39
|
|
# Z(eff) = 11
|
|
# E(ref) = -38.220903 a.u. (DZV)
|
|
#
|
|
Y SZV-GTH-PADE
|
|
1
|
|
4 0 2 6 2 1 1
|
|
7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813
|
|
2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216
|
|
1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520
|
|
0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103
|
|
0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916
|
|
0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351
|
|
#
|
|
Y SZV-GTH-PADE-CONFINED
|
|
1
|
|
4 0 2 6 2 1 1
|
|
7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321
|
|
2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144
|
|
1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704
|
|
0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238
|
|
0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487
|
|
0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548
|
|
#
|
|
Y DZV-GTH-PADE
|
|
1
|
|
4 0 2 6 3 2 2
|
|
7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000
|
|
2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000
|
|
1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000
|
|
0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000
|
|
0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000
|
|
0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000
|
|
#
|
|
Y DZV-GTH-PADE-CONFINED
|
|
1
|
|
4 0 2 6 3 2 2
|
|
7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000
|
|
2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000
|
|
1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000
|
|
0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000
|
|
0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000
|
|
0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000
|
|
#
|
|
# Zirconium
|
|
#
|
|
# Z(nuc) = 40
|
|
# Z(eff) = 12
|
|
# E(ref) = -46.893180 a.u. (DZV)
|
|
#
|
|
Zr SZV-GTH-PADE
|
|
1
|
|
4 0 2 6 2 1 1
|
|
7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635
|
|
2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576
|
|
1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769
|
|
0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229
|
|
0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932
|
|
0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319
|
|
#
|
|
Zr SZV-GTH-PADE-CONFINED
|
|
1
|
|
4 0 2 6 2 1 1
|
|
7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744
|
|
2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657
|
|
1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968
|
|
0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546
|
|
0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602
|
|
0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227
|
|
#
|
|
Zr DZV-GTH-PADE
|
|
1
|
|
4 0 2 6 3 2 2
|
|
7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000
|
|
2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000
|
|
1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000
|
|
0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000
|
|
0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000
|
|
0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000
|
|
#
|
|
Zr DZV-GTH-PADE-CONFINED
|
|
1
|
|
4 0 2 6 3 2 2
|
|
7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000
|
|
2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000
|
|
1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000
|
|
0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000
|
|
0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000
|
|
0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000
|
|
#
|
|
# Platinum
|
|
#
|
|
# Z(nuc) = 78
|
|
# Z(eff) = 18
|
|
# E(ref) = -120.876931 a.u. (DZV)
|
|
#
|
|
Pt SZV-GTH-PADE
|
|
1
|
|
5 0 2 5 2 1 1
|
|
3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127
|
|
1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179
|
|
0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585
|
|
0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987
|
|
0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014
|
|
#
|
|
Pt DZV-GTH-PADE
|
|
1
|
|
5 0 2 5 3 2 2
|
|
3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000
|
|
1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000
|
|
0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000
|
|
0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000
|
|
0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000
|
|
#
|
|
# r(cov) = 2.457 a.u.
|
|
# E(ref) = -120.704482 a.u. (DZV)
|
|
#
|
|
Pt SZV-GTH-PADE-CONFINED
|
|
1
|
|
5 0 2 5 2 1 1
|
|
3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963
|
|
1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083
|
|
0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523
|
|
0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550
|
|
0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184
|
|
#
|
|
Pt DZV-GTH-PADE-CONFINED
|
|
1
|
|
5 0 2 5 3 2 2
|
|
3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000
|
|
1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000
|
|
0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000
|
|
0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000
|
|
0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000
|
|
#
|
|
################################################################################
|
|
#
|
|
# DZVP basis sets optimized for the GTH pseudopotential and the BLYP
|
|
# (Becke-Lee-Yang-Parr) exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
################################################################################
|
|
#
|
|
H DZV-GTH-BLYP
|
|
1
|
|
1 0 0 4 2
|
|
8.5926819670 -0.0253743372 0.0000000000
|
|
1.8741624886 -0.1423057735 0.0000000000
|
|
0.5105244224 -0.2688793627 0.0000000000
|
|
0.1671584984 -0.6811381593 1.0000000000
|
|
#
|
|
H DZV-GTH-BLYP-CONFINED
|
|
1
|
|
1 0 0 4 2
|
|
8.5926819670 -0.0295744132 0.0000000000
|
|
1.8741624886 -0.1366960483 0.0000000000
|
|
0.5105244224 -0.3996700661 0.0000000000
|
|
0.1671584984 -0.5535181527 1.0000000000
|
|
#
|
|
H DZVP-GTH-BLYP
|
|
2
|
|
1 0 0 4 2
|
|
8.5926819670 -0.0253743372 0.0000000000
|
|
1.8741624886 -0.1423057735 0.0000000000
|
|
0.5105244224 -0.2688793627 0.0000000000
|
|
0.1671584984 -0.6811381593 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
H DZVP-GTH-BLYP-CONFINED
|
|
2
|
|
1 0 0 4 2
|
|
8.5926819670 -0.0295744132 0.0000000000
|
|
1.8741624886 -0.1366960483 0.0000000000
|
|
0.5105244224 -0.3996700661 0.0000000000
|
|
0.1671584984 -0.5535181527 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
He DZV-GTH-BLYP
|
|
1
|
|
1 0 0 4 2
|
|
11.1193917922 -0.0770450237 0.0000000000
|
|
2.7858130727 -0.2506337219 0.0000000000
|
|
0.7622149528 -0.4810430873 0.0000000000
|
|
0.2069465438 -0.3647148361 1.0000000000
|
|
#
|
|
He DZVP-GTH-BLYP
|
|
2
|
|
1 0 0 4 2
|
|
11.1193917922 -0.0770450237 0.0000000000
|
|
2.7858130727 -0.2506337219 0.0000000000
|
|
0.7622149528 -0.4810430873 0.0000000000
|
|
0.2069465438 -0.3647148361 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
Li DZV-GTH-BLYP
|
|
1
|
|
1 0 0 6 3
|
|
9.2302808251 0.1415242446 -0.0269136246 0.0000000000
|
|
4.3944449344 0.2843546506 -0.0528260176 0.0000000000
|
|
1.4510059930 0.4411787547 -0.1332651028 0.0000000000
|
|
0.5085373954 0.2629872002 -0.0961377531 0.0000000000
|
|
0.0767907273 0.0115877019 0.5683374551 0.0000000000
|
|
0.0261032845 -0.0035737781 0.5290064307 1.0000000000
|
|
#
|
|
Li DZVP-GTH-BLYP
|
|
1
|
|
1 0 1 6 3 3
|
|
9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000
|
|
0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000
|
|
0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000
|
|
#
|
|
Be DZV-GTH-BLYP
|
|
1
|
|
1 0 0 6 3
|
|
16.7422288908 0.0966449867 -0.0233351760 0.0000000000
|
|
8.5397710546 0.3229144731 -0.0609785084 0.0000000000
|
|
2.8008728446 0.4309094768 -0.1582208472 0.0000000000
|
|
1.0279668171 0.2665960365 -0.0996495616 0.0000000000
|
|
0.1816198908 0.0129440911 0.5661714027 0.0000000000
|
|
0.0575318884 -0.0033470492 0.5467939201 1.0000000000
|
|
#
|
|
Be DZVP-GTH-BLYP
|
|
1
|
|
1 0 1 6 3 3
|
|
16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000
|
|
0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000
|
|
0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000
|
|
#
|
|
B DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 4 2 2
|
|
2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000
|
|
0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000
|
|
0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000
|
|
0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000
|
|
3 2 2 1 1
|
|
0.4000000000 1.0000000000
|
|
#
|
|
C DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 4 2 2
|
|
4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000
|
|
1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000
|
|
0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000
|
|
0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
N DZV-GTH-BLYP
|
|
1
|
|
2 0 1 4 2 2
|
|
6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000
|
|
1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000
|
|
0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000
|
|
0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000
|
|
#
|
|
N DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 4 2 2
|
|
6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000
|
|
1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000
|
|
0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000
|
|
0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000
|
|
3 2 2 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
O DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 4 2 2
|
|
8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000
|
|
2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000
|
|
0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000
|
|
0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
O DZVP-GTH-BLYP-CONFINED
|
|
2
|
|
2 0 1 4 2 2
|
|
8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000
|
|
2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000
|
|
0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000
|
|
0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
F DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 4 2 2
|
|
10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000
|
|
3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000
|
|
0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000
|
|
0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000
|
|
3 2 2 1 1
|
|
1.0000000000 1.0000000000
|
|
#
|
|
Ne DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 4 2 2
|
|
13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000
|
|
3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000
|
|
1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000
|
|
0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000
|
|
3 2 2 1 1
|
|
1.2000000000 1.0000000000
|
|
#
|
|
Na DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 6 3 3
|
|
24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000
|
|
9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000
|
|
3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000
|
|
1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000
|
|
0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000
|
|
0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1169000000 1.0000000000
|
|
#
|
|
Mg DZVP-GTH-BLYP
|
|
2
|
|
2 0 1 6 3 3
|
|
26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000
|
|
10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000
|
|
4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000
|
|
1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000
|
|
0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000
|
|
0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1870000000 1.0000000000
|
|
#
|
|
Al DZVP-GTH-BLYP
|
|
2
|
|
3 0 1 4 2 2
|
|
0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000
|
|
0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000
|
|
0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000
|
|
0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Al DZVP-GTH-BLYP-CONFINED
|
|
2
|
|
3 0 1 4 2 2
|
|
0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000
|
|
0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000
|
|
0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000
|
|
0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000
|
|
3 2 2 1 1
|
|
0.3000000000 1.0000000000
|
|
#
|
|
Si DZVP-GTH-BLYP
|
|
2
|
|
3 0 1 4 2 2
|
|
1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000
|
|
0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000
|
|
0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000
|
|
0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
Si DZVP-GTH-BLYP-CONFINED
|
|
2
|
|
3 0 1 4 2 2
|
|
1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000
|
|
0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000
|
|
0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000
|
|
0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
P DZVP-GTH-BLYP
|
|
2
|
|
3 0 1 4 2 2
|
|
1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000
|
|
0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000
|
|
0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000
|
|
0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
S DZVP-GTH-BLYP
|
|
2
|
|
3 0 1 4 2 2
|
|
1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000
|
|
0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000
|
|
0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000
|
|
0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
Cl DZVP-GTH-BLYP
|
|
2
|
|
3 0 1 4 2 2
|
|
2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000
|
|
1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000
|
|
0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000
|
|
0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000
|
|
3 2 2 1 1
|
|
0.7500000000 1.0000000000
|
|
#
|
|
Ar DZVP-GTH-BLYP
|
|
2
|
|
3 0 1 4 2 2
|
|
2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000
|
|
1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000
|
|
0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000
|
|
0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000
|
|
3 2 2 1 1
|
|
0.8500000000 1.0000000000
|
|
#
|
|
K DZVP-GTH-BLYP
|
|
2
|
|
3 0 1 6 3 3
|
|
4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000
|
|
4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000
|
|
1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000
|
|
0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000
|
|
0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000
|
|
0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.0741000000 1.0000000000
|
|
#
|
|
K DZVP-GTH-BLYP-CONFINED
|
|
2
|
|
3 0 1 6 3 3
|
|
5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000
|
|
3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000
|
|
1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000
|
|
0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000
|
|
0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000
|
|
0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.0741000000 1.0000000000
|
|
#
|
|
# Titanium
|
|
#
|
|
# Z(nuc) = 22
|
|
# Z(eff) = 12
|
|
# E(ref) = -57.936907 a.u.
|
|
#
|
|
Ti DZV-GTH-BLYP
|
|
1
|
|
3 0 2 6 3 2 2
|
|
7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049
|
|
3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460
|
|
1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080
|
|
0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556
|
|
0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912
|
|
0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496
|
|
#
|
|
# Z(nuc) = 56
|
|
# Z(eff) = 10
|
|
# E(ref) = -25.242058 a.u.
|
|
#
|
|
Ba SZV-GTH-BLYP
|
|
1
|
|
5 0 1 3 2 1
|
|
1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393
|
|
0.3546440900 1.2590856152 0.8249457612 1.0335378927
|
|
0.0425115800 0.0618835363 -1.1709205133 0.1096101386
|
|
#
|
|
################################################################################
|
|
#
|
|
# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew-
|
|
# Burke-Ernzerhof, 1996) exchange-correlation functional
|
|
#
|
|
# Shared exponents (family basis sets)
|
|
#
|
|
################################################################################
|
|
#
|
|
# Hydrogen
|
|
#
|
|
# Z(nuc) = 1
|
|
# Z(eff) = 1
|
|
# E(ref) = -0.387060 a.u. (DZV)
|
|
#
|
|
H DZV-GTH-PBE
|
|
1
|
|
1 0 0 4 2
|
|
8.4486934208 -0.0290463773 0.0000000000
|
|
1.8581649215 -0.1327955318 0.0000000000
|
|
0.5076108225 -0.4061407363 0.0000000000
|
|
0.1673904511 -0.5490803703 1.0000000000
|
|
#
|
|
H DZVP-GTH-PBE
|
|
2
|
|
1 0 0 4 2
|
|
8.4486934208 -0.0290463773 0.0000000000
|
|
1.8581649215 -0.1327955318 0.0000000000
|
|
0.5076108225 -0.4061407363 0.0000000000
|
|
0.1673904511 -0.5490803703 1.0000000000
|
|
2 1 1 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
# Carbon
|
|
#
|
|
# Z(nuc) = 6
|
|
# Z(eff) = 4
|
|
# E(ref) = -5.357012 a.u. (DZV)
|
|
#
|
|
C DZVP-GTH-PBE
|
|
2
|
|
2 0 1 4 2 2
|
|
4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000
|
|
1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000
|
|
0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000
|
|
0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000
|
|
3 2 2 1 1
|
|
0.6000000000 1.0000000000
|
|
#
|
|
# Nitrogen
|
|
#
|
|
# Z(nuc) = 7
|
|
# Z(eff) = 5
|
|
# E(ref) = -9.642007 a.u. (DZV)
|
|
#
|
|
N DZVP-GTH-PBE
|
|
2
|
|
2 0 1 4 2 2
|
|
6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000
|
|
1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000
|
|
0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000
|
|
0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000
|
|
3 2 2 1 1
|
|
0.7000000000 1.0000000000
|
|
#
|
|
# Oxygen
|
|
#
|
|
# Z(nuc) = 8
|
|
# Z(eff) = 6
|
|
# E(ref) = -15.773873 a.u. (DZV)
|
|
#
|
|
O DZVP-GTH-PBE
|
|
2
|
|
2 0 1 4 2 2
|
|
8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000
|
|
2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000
|
|
0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000
|
|
0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000
|
|
3 2 2 1 1
|
|
0.8000000000 1.0000000000
|
|
#
|
|
# Magnesium
|
|
#
|
|
# Z(nuc) = 12
|
|
# Z(eff) = 10
|
|
# E(ref) = -63.225154 a.u. (DZV)
|
|
#
|
|
Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE
|
|
2
|
|
2 0 1 6 3 3
|
|
28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000
|
|
11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000
|
|
4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000
|
|
1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000
|
|
0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000
|
|
0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1870000000 1.0000000000
|
|
#
|
|
# all radii fixed to 0.18
|
|
#
|
|
# Z(nuc) = 12
|
|
# Z(eff) = 10
|
|
# E(ref) = -62.588650 a.u. (DZV)
|
|
#
|
|
Mg DZV-GTH-PBE-q10-soft
|
|
2
|
|
2 0 1 6 3 3
|
|
18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000
|
|
8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000
|
|
3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000
|
|
1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000
|
|
0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000
|
|
0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000
|
|
3 2 2 1 1
|
|
0.1870000000 1.0000000000
|
|
#
|
|
# Z(nuc) = 12
|
|
# Z(eff) = 2
|
|
# E(ref) = -0.826790 a.u. (DZV)
|
|
#
|
|
Mg DZVP-GTH-PBE-q2
|
|
2
|
|
3 0 0 4 2
|
|
1.4682667137 0.0219081251 0.0000000000
|
|
0.6661420794 0.1894369669 0.0000000000
|
|
0.1116164481 -0.6758108328 0.0000000000
|
|
0.0398960535 -0.4565650195 1.0000000000
|
|
3 1 1 1 1
|
|
0.2000000000 1.0000000000
|
|
#
|
|
# Silicon
|
|
#
|
|
# Z(nuc) = 14
|
|
# Z(eff) = 4
|
|
# E(ref) = -3.739451 a.u. (DZV)
|
|
#
|
|
Si DZVP-GTH-PBE
|
|
2
|
|
3 0 1 4 2 2
|
|
1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000
|
|
0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000
|
|
0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000
|
|
0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000
|
|
3 2 2 1 1
|
|
0.4500000000 1.0000000000
|
|
#
|
|
# Phosphorus
|
|
#
|
|
# Z(nuc) = 15
|
|
# Z(eff) = 5
|
|
# E(ref) = -6.396285 a.u. (DZV)
|
|
#
|
|
P DZVP-GTH-PBE
|
|
2
|
|
3 0 1 4 2 2
|
|
1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000
|
|
0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000
|
|
0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000
|
|
0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000
|
|
3 2 2 1 1
|
|
0.5500000000 1.0000000000
|
|
#
|
|
# Sulfur
|
|
#
|
|
# Z(nuc) = 16
|
|
# Z(eff) = 6
|
|
# E(ref) = -10.064918 a.u. (DZV)
|
|
#
|
|
S DZVP-GTH-PBE
|
|
2
|
|
3 0 1 4 2 2
|
|
1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000
|
|
1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000
|
|
0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000
|
|
0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000
|
|
3 2 2 1 1
|
|
0.6500000000 1.0000000000
|
|
#
|
|
# Calcium
|
|
#
|
|
# Z(nuc) = 20
|
|
# Z(eff) = 10
|
|
# E(ref) = -36.615304 a.u. (DZV)
|
|
#
|
|
Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE
|
|
2
|
|
3 0 1 4 3 2
|
|
2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000
|
|
1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000
|
|
0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000
|
|
0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000
|
|
3 2 2 1 1
|
|
0.1088000000 1.0000000000
|
|
#
|
|
# Basis set optimised wrt 'Au GTH-PBE-q11'
|
|
#
|
|
Au TZ-GTH
|
|
1
|
|
1 0 2 6 3 3 3
|
|
3.333 -0.2996385052 -0.0253458759 -0.0505901975 0.047560000000 0.0233626853 -0.0684498204 -0.0411742318 -0.0069631085 -0.0874460677
|
|
1.582 -0.0735011750 0.0529347225 0.3174596863 -0.10200000000 -0.0112096790 0.3475804049 1.1908036284 0.7214138304 1.5934218487
|
|
.7514 3.4198421760 0.0063068212 -1.0018695196 0.002000000 -0.1543550102 -0.9013800582 1.4081117116 1.000000000 1.2910850825
|
|
.3568 1.000000000 -0.3216103136 1.00000000000 -0.3480000000 -0.1918211838 1.0 1.000000000 0.7172330126 1.000000000
|
|
.1694 -7.5936501839 1.000000000 -0.4219772167 0.9589000000 1.000000000 -0.4056275576 0.6305837811 -0.1109815597 3.2469320583
|
|
.0804 -1.4837051517 0.1624309950 1.6448580273 1.0000000000 -0.1069487306 0.4438513365 0.0688923738 -1.0201823698 -2.0909150178
|
|
#
|
|
################################################################################
|
|
#
|
|
# QS basis sets using as a guidance the results returned by
|
|
# http://www.emsl.pnl.gov/forms/basisform.html
|
|
# for BASIS="6-311++G(3df,3pd)"
|
|
# (i.e. a pretty good gaussian basis set)
|
|
# only polarisation / diffuse exponents are taken from this set
|
|
# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV
|
|
# for the base part
|
|
# as they're not really family basis sets, they are not optimal for performance with QS
|
|
# TZVDD3DF3PD-GTH-BLYP
|
|
# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo
|
|
#
|
|
#
|
|
#Elements References
|
|
#-------- ----------
|
|
#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
|
|
# J. Chem. Phys. 72, 650 (1980)
|
|
#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
|
|
#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
|
|
# J. Chem. Phys. 107, 5016 (1997).
|
|
#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
|
|
# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
|
|
#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
|
|
# 103, 1878 (1995)
|
|
#Elements References
|
|
#-------- ----------
|
|
#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)
|
|
#Elements Reference
|
|
#-------- ----------
|
|
#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
|
|
# (1983).
|
|
#
|
|
H TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
1 0 0 4 3
|
|
8.5926819670 -0.0253743372 0.0000000000 0.0
|
|
1.8741624886 -0.1423057735 0.0000000000 0.0
|
|
0.5105244224 -0.2688793627 0.0000000000 1.0
|
|
0.1671584984 -0.6811381593 1.0000000000 0.0
|
|
2 1 1 1 1
|
|
3.0000 1.0
|
|
2 1 1 1 1
|
|
0.7500 1.0
|
|
2 1 1 1 1
|
|
0.1875 1.0
|
|
3 2 2 1 1
|
|
1.0000 1.0
|
|
1 0 0 1 1
|
|
0.0360 1.0
|
|
#
|
|
He TZVDD3DF3PD-GTH-BLYP
|
|
5
|
|
1 0 0 4 3
|
|
11.1193917922 -0.0770450237 0.0000000000 0.0
|
|
2.7858130727 -0.2506337219 0.0000000000 0.0
|
|
0.7622149528 -0.4810430873 0.0000000000 1.0
|
|
0.2069465438 -0.3647148361 1.0000000000 0.0
|
|
2 1 1 1 1
|
|
3.0000 1.0
|
|
2 1 1 1 1
|
|
0.7500 1.0
|
|
2 1 1 1 1
|
|
0.1875 1.0
|
|
3 2 2 1 1
|
|
2.0000 1.0
|
|
#
|
|
Li TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 6 5 3
|
|
9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0
|
|
4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0
|
|
1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0
|
|
0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0
|
|
0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0
|
|
0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0
|
|
3 2 2 1 1
|
|
0.8000 1.0
|
|
3 2 2 1 1
|
|
0.2000 1.0
|
|
3 2 2 1 1
|
|
0.0500 1.0
|
|
4 3 3 1 1
|
|
0.1500 1.0
|
|
2 0 1 1 1 1
|
|
0.0074 1.0 1.0
|
|
#
|
|
Be TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
1 0 1 6 5 3
|
|
16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0
|
|
8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0
|
|
2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0
|
|
1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0
|
|
0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0
|
|
0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0
|
|
3 2 2 1 1
|
|
1.02000 1.0
|
|
3 2 2 1 1
|
|
0.25500 1.0
|
|
3 2 2 1 1
|
|
0.06375 1.0
|
|
4 3 3 1 1
|
|
0.26000 1.0
|
|
2 0 1 1 1 1
|
|
0.0207 1.0 1.0
|
|
|
|
#
|
|
B TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 4 3 3
|
|
2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0
|
|
0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0
|
|
0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0
|
|
0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
1.60400 1.0
|
|
3 2 2 1 1
|
|
0.40100 1.0
|
|
3 2 2 1 1
|
|
0.10025 1.0
|
|
4 3 3 1 1
|
|
0.50000 1.0
|
|
2 0 1 1 1 1
|
|
0.03150 1.0 1.0
|
|
#
|
|
C TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 4 3 3
|
|
4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0
|
|
1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0
|
|
0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0
|
|
0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
2.50400 1.0
|
|
3 2 2 1 1
|
|
0.62600 1.0
|
|
3 2 2 1 1
|
|
0.15650 1.0
|
|
4 3 3 1 1
|
|
0.80000 1.0
|
|
2 0 1 1 1 1
|
|
0.04380 1.0 1.0
|
|
|
|
#
|
|
N TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 4 3 3
|
|
6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0
|
|
1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0
|
|
0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0
|
|
0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
3.65200 1.0
|
|
3 2 2 1 1
|
|
0.91300 1.0
|
|
3 2 2 1 1
|
|
0.22825 1.0
|
|
4 3 3 1 1
|
|
1.00000 1.0
|
|
2 0 1 1 1 1
|
|
0.06390 1.0 1.0
|
|
#
|
|
O TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 4 3 3
|
|
8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0
|
|
2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0
|
|
0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0
|
|
0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
5.16000 1.0
|
|
3 2 2 1 1
|
|
1.29200 1.0
|
|
3 2 2 1 1
|
|
0.33250 1.0
|
|
4 3 3 1 1
|
|
1.40000 1.0
|
|
2 0 1 1 1 1
|
|
0.08450 1.0 1.0
|
|
#
|
|
F TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 4 3 3
|
|
10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0
|
|
3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0
|
|
0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0
|
|
0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
7.00000 1.0
|
|
3 2 2 1 1
|
|
1.75000 1.0
|
|
3 2 2 1 1
|
|
0.43750 1.0
|
|
4 3 3 1 1
|
|
1.85000 1.0
|
|
2 0 1 1 1 1
|
|
0.10760 1.0 1.0
|
|
#
|
|
Ne TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 4 3 3
|
|
13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0
|
|
3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0
|
|
1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0
|
|
0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
9.21600 1.0
|
|
3 2 2 1 1
|
|
2.30400 1.0
|
|
3 2 2 1 1
|
|
0.57600 1.0
|
|
4 3 3 1 1
|
|
2.50000 1.0
|
|
2 0 1 1 1 1
|
|
0.13000 1.0 1.0
|
|
#
|
|
Na TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 6 5 5
|
|
24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0
|
|
9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0
|
|
3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0
|
|
1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0
|
|
0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0
|
|
0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0
|
|
3 2 2 1 1
|
|
0.70000 1.0
|
|
3 2 2 1 1
|
|
0.17500 1.0
|
|
3 2 2 1 1
|
|
0.04375 1.0
|
|
4 3 3 1 1
|
|
0.15000 1.0
|
|
2 0 1 1 1 1
|
|
0.00760 1.0 1.0
|
|
|
|
#
|
|
Mg TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
2 0 1 6 5 5
|
|
26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0
|
|
10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0
|
|
4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0
|
|
1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0
|
|
0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0
|
|
0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0
|
|
3 2 2 1 1
|
|
0.70000 1.0
|
|
3 2 2 1 1
|
|
0.17500 1.0
|
|
3 2 2 1 1
|
|
0.04375 1.0
|
|
4 3 3 1 1
|
|
0.20000 1.0
|
|
2 0 1 1 1 1
|
|
0.01460 1.0 1.0
|
|
|
|
#
|
|
Al TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
3 0 1 4 3 3
|
|
0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0
|
|
0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0
|
|
0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0
|
|
0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
1.30000 1.0
|
|
3 2 2 1 1
|
|
0.32500 1.0
|
|
3 2 2 1 1
|
|
0.08125 1.0
|
|
4 3 3 1 1
|
|
0.25000 1.0
|
|
2 0 1 1 1 1
|
|
0.03180 1.0 1.0
|
|
#
|
|
Si TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
3 0 1 4 3 3
|
|
1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0
|
|
0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0
|
|
0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0
|
|
0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
1.80000 1.0
|
|
3 2 2 1 1
|
|
0.45000 1.0
|
|
3 2 2 1 1
|
|
0.11250 1.0
|
|
4 3 3 1 1
|
|
0.32000 1.0
|
|
2 0 1 1 1 1
|
|
0.03310 1.0 1.0
|
|
#
|
|
P TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
3 0 1 4 3 3
|
|
1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0
|
|
0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0
|
|
0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0
|
|
0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
2.20000 1.0
|
|
3 2 2 1 1
|
|
0.55000 1.0
|
|
3 2 2 1 1
|
|
0.13750 1.0
|
|
4 3 3 1 1
|
|
0.45000 1.0
|
|
2 0 1 1 1 1
|
|
0.03480 1.0 1.0
|
|
#
|
|
S TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
3 0 1 4 3 3
|
|
1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0
|
|
0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0
|
|
0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0
|
|
0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
2.60000 1.0
|
|
3 2 2 1 1
|
|
0.65000 1.0
|
|
3 2 2 1 1
|
|
0.16250 1.0
|
|
4 3 3 1 1
|
|
0.55000 1.0
|
|
2 0 1 1 1 1
|
|
0.04050 1.0 1.0
|
|
#
|
|
Cl TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
3 0 1 4 3 3
|
|
2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0
|
|
1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0
|
|
0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0
|
|
0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
3.00000 1.0
|
|
3 2 2 1 1
|
|
0.75000 1.0
|
|
3 2 2 1 1
|
|
0.18750 1.0
|
|
4 3 3 1 1
|
|
0.70000 1.0
|
|
2 0 1 1 1 1
|
|
0.04830 1.0 1.0
|
|
#
|
|
Ar TZVDD3DF3PD-GTH-BLYP
|
|
6
|
|
3 0 1 4 3 3
|
|
2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0
|
|
1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0
|
|
0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0
|
|
0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0
|
|
3 2 2 1 1
|
|
3.40000 1.0
|
|
3 2 2 1 1
|
|
0.85000 1.0
|
|
3 2 2 1 1
|
|
0.21250 1.0
|
|
4 3 3 1 1
|
|
0.85000 1.0
|
|
2 0 1 1 1 1
|
|
0.06000 1.0 1.0
|