/usr/share/mpqc/3.0.0-alpha/basis/cc-pwcv5z-dk.kv is in mpqc3-data 0.0~git20160216-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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% Correlation Consistent Basis Set for Sc
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Sc
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
scandium: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.194950E+08 5.919535E-06 -3.393072E-06 6.682412E-07 -1.614274E-07 2.812987E-07 -4.312322E-07 -4.876401E-07 7.519349E-07 0.000000E+00 0.000000E+00 0.000000E+00
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1.692490E+00 6.520852E-03 2.748374E-02 2.361473E-01 -7.517223E-02 2.384846E-01 -5.490284E-01 -3.050918E-01 4.191508E+00 0.000000E+00 0.000000E+00 0.000000E+00
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4.636900E-02 1.056700E-05 3.671184E-05 1.815120E-03 6.241271E-01 7.689142E-01 -1.522898E+00 5.643395E+00 6.231638E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.160600E-02 1.308160E-06 6.425795E-06 7.437545E-04 2.261102E-01 7.296408E-01 1.679944E+00 -2.686825E+00 -2.173424E+00 1.000000E+00 0.000000E+00 0.000000E+00
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})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
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1.374170E+04 4.800000E-05 -1.600000E-05 -4.000000E-06 5.000000E-06 9.000000E-06 -1.200000E-05 -1.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.365400E+03 2.020000E-04 -6.600000E-05 -1.600000E-05 2.000000E-05 4.100000E-05 -4.100000E-05 -7.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.642260E+03 7.550000E-04 -2.480000E-04 -6.000000E-05 7.400000E-05 1.420000E-04 -2.080000E-04 -2.610000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.940660E+02 2.678000E-03 -8.820000E-04 -2.160000E-04 2.620000E-04 5.460000E-04 -5.200000E-04 -9.290000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.177420E+02 8.556000E-03 -2.830000E-03 -6.880000E-04 8.430000E-04 1.614000E-03 -2.411000E-03 -2.987000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.538990E+02 2.451400E-02 -8.189000E-03 -2.005000E-03 2.431000E-03 5.086000E-03 -4.712000E-03 -8.689000E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.776650E+01 6.170000E-02 -2.097200E-02 -5.107000E-03 6.255000E-03 1.189900E-02 -1.817500E-02 -2.252400E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.067360E+01 1.309760E-01 -4.576000E-02 -1.125600E-02 1.361600E-02 2.878900E-02 -2.437900E-02 -4.946700E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.190610E+01 2.216990E-01 -7.978900E-02 -1.948700E-02 2.393300E-02 4.413800E-02 -7.666400E-02 -8.601600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.207950E+01 2.929820E-01 -1.104030E-01 -2.755200E-02 3.305000E-02 7.610200E-02 -4.363700E-02 -1.162080E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.753490E+00 2.755820E-01 -1.073290E-01 -2.619900E-02 3.282700E-02 5.605700E-02 -1.925250E-01 -1.761440E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.763210E+00 1.467940E-01 5.330000E-04 1.828000E-03 -2.562000E-03 2.432500E-02 1.326390E-01 1.027800E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.049730E+00 3.167300E-02 2.185950E-01 6.504000E-02 -7.480500E-02 -2.171150E-01 1.135500E-01 1.261926E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.086450E+00 1.230000E-04 3.923630E-01 1.153720E-01 -1.376450E-01 -3.703350E-01 1.366904E+00 2.599850E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.640870E-01 -1.608000E-03 3.629300E-01 1.375210E-01 -1.704280E-01 -4.435200E-01 -1.561725E+00 -3.773952E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.810200E-01 -8.200000E-04 1.490230E-01 -7.752000E-03 -4.786400E-02 1.237938E+00 -8.936100E-01 4.504364E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.214320E-01 -6.400000E-05 1.509000E-02 -3.617510E-01 5.835210E-01 4.129960E-01 2.291079E+00 -2.629708E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.334500E-02 -1.100000E-05 5.720000E-04 -5.419820E-01 5.151680E-01 -9.400080E-01 -1.233846E+00 5.247230E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.314300E-02 1.000000E-06 1.500000E-04 -2.157750E-01 3.211900E-02 -7.440900E-02 -1.540420E-01 4.457160E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.130000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.231500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.068490E+02 2.450000E-04 -2.520000E-04 -3.270000E-04 -4.720000E-04 -5.390000E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.099770E+01 2.178000E-03 -2.236000E-03 -2.849000E-03 -3.804000E-03 -6.839000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.330850E+01 1.081500E-02 -1.112800E-02 -1.456500E-02 -2.095100E-02 -2.598000E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.928810E+00 3.555200E-02 -3.683000E-02 -4.723200E-02 -6.442100E-02 -1.209740E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.486700E+00 9.185300E-02 -9.652000E-02 -1.264930E-01 -1.927550E-01 -2.394840E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.126320E+00 1.773870E-01 -1.818110E-01 -2.349220E-01 -3.074170E-01 -6.282700E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.020080E+00 2.535140E-01 -2.453530E-01 -2.844630E-01 -2.835280E-01 9.521130E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.853730E-01 2.911880E-01 -2.113190E-01 7.382200E-02 1.075072E+00 6.713530E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.271980E-01 2.739590E-01 9.332600E-02 7.433150E-01 3.837900E-02 -2.144144E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.042040E-01 1.939380E-01 4.634600E-01 1.237380E-01 -1.256475E+00 1.927544E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.683500E-02 7.501600E-02 3.871780E-01 -6.748410E-01 7.662620E-01 -6.275630E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.025900E-02 6.474000E-03 6.698700E-02 -1.808950E-01 2.274470E-01 -2.338320E-01 1.000000E+00 0.000000E+00 0.000000E+00
2.649100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.410200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
3.598900E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.514500E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.373000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.682000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.090000E-02 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
3.161800E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.373600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.968000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.711000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
2.944100E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.163500E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.290000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
3.115000E+00 1.000000E+00 0.000000E+00
1.168200E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ti
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Ti
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
titanium: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.226470E+08 6.653555E-06 -3.777645E-06 7.674459E-07 -1.819398E-07 3.399465E-07 -5.165097E-07 -6.130654E-07 -8.549962E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.195620E+07 1.613946E-05 -9.164102E-06 1.861863E-06 -4.413980E-07 8.247278E-07 -1.252882E-06 -1.486934E-06 -2.079199E-06 0.000000E+00 0.000000E+00 0.000000E+00
4.902330E+06 4.614898E-05 -2.620684E-05 5.324913E-06 -1.262383E-06 2.358728E-06 -3.584360E-06 -4.254847E-06 -5.919144E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.310600E+06 1.098321E-04 -6.238605E-05 1.267900E-05 -3.005895E-06 5.616301E-06 -8.529531E-06 -1.012100E-05 -1.422274E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.052280E+05 2.484956E-04 -1.412011E-04 2.870495E-05 -6.805029E-06 1.271542E-05 -1.933437E-05 -2.296105E-05 -3.162293E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.407570E+05 5.342847E-04 -3.037954E-04 6.179898E-05 -1.465182E-05 2.737492E-05 -4.152977E-05 -4.924078E-05 -7.045952E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.362510E+04 1.133562E-03 -6.451652E-04 1.313324E-04 -3.113348E-05 5.817942E-05 -8.862710E-05 -1.053951E-04 -1.407958E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.197620E+04 2.409300E-03 -1.373651E-03 2.801050E-04 -6.641746E-05 1.240819E-04 -1.877584E-04 -2.221924E-04 -3.314919E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.539600E+03 5.206248E-03 -2.976146E-03 6.080523E-04 -1.441365E-04 2.693998E-04 -4.117762E-04 -4.909744E-04 -6.194799E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.334370E+03 1.141582E-02 -6.559216E-03 1.346488E-03 -3.193410E-04 5.965550E-04 -8.995392E-04 -1.061652E-03 -1.674815E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.042890E+03 2.500563E-02 -1.449461E-02 2.996038E-03 -7.102401E-04 1.327899E-03 -2.037640E-03 -2.437073E-03 -2.880831E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.923080E+02 5.299834E-02 -3.126791E-02 6.562148E-03 -1.557001E-03 2.909010E-03 -4.372593E-03 -5.148493E-03 -8.576546E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.944460E+02 1.043003E-01 -6.359677E-02 1.369205E-02 -3.247483E-03 6.076074E-03 -9.371418E-03 -1.125485E-02 -1.234665E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.519070E+02 1.799215E-01 -1.170675E-01 2.648196E-02 -6.292418E-03 1.176603E-02 -1.761793E-02 -2.070111E-02 -3.746245E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.309050E+02 2.478886E-01 -1.828196E-01 4.488900E-02 -1.067067E-02 2.001317E-02 -3.127669E-02 -3.801176E-02 -3.433454E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.923680E+01 2.308955E-01 -2.142700E-01 5.976643E-02 -1.428281E-02 2.677974E-02 -3.946000E-02 -4.600260E-02 -1.097497E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.718470E+01 1.171295E-01 -1.312221E-01 4.031555E-02 -9.632094E-03 1.826065E-02 -3.164837E-02 -4.154012E-02 3.447519E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.021570E+01 5.130277E-02 9.218944E-02 -4.412350E-02 1.057200E-02 -2.007811E-02 3.808886E-02 4.876370E-02 -1.133770E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.107650E+01 9.090767E-02 3.859538E-01 -2.114728E-01 5.267722E-02 -1.014260E-01 1.502097E-01 1.925955E-01 6.927722E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.078670E+00 1.038986E-01 4.515632E-01 -3.640708E-01 9.469896E-02 -1.911626E-01 3.568484E-01 5.435896E-01 3.005719E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.312770E+00 4.277212E-02 1.862977E-01 -1.847230E-01 4.838713E-02 -9.195848E-02 9.579577E-02 -5.407633E-02 4.990677E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.772500E+00 4.698514E-03 2.023129E-02 3.081164E-01 -9.536682E-02 2.382647E-01 -5.931501E-01 -1.303388E+00 -5.408091E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.173780E-01 2.635682E-04 -6.633534E-05 6.066013E-01 -2.116255E-01 5.877260E-01 -1.402987E+00 -1.368498E+00 7.011781E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.692830E-01 -6.454181E-05 -8.927498E-04 3.468082E-01 -2.381936E-01 3.656232E-01 1.294855E+00 4.853028E+00 -1.604168E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.192670E-01 1.082874E-05 -6.197787E-05 4.058903E-02 -5.246589E-02 -9.952926E-01 2.105035E+00 -3.276298E+00 -5.476332E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.058110E-01 8.421612E-08 1.790704E-05 -3.910430E-04 3.869866E-01 -1.062993E+00 -2.345489E+00 -1.566841E+00 8.395807E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.844300E-02 1.563308E-05 5.846808E-05 2.501968E-03 6.037621E-01 7.767954E-01 -6.659030E-01 4.204035E+00 -6.422732E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.253500E-02 3.426777E-06 1.629843E-05 4.015988E-04 2.041068E-01 6.260405E-01 1.366180E+00 -2.348651E+00 2.406949E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.255300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.253800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
5.928490E+04 1.600000E-05 -5.000000E-06 1.000000E-06 2.000000E-06 3.000000E-06 4.000000E-06 -6.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.432360E+04 5.500000E-05 -1.800000E-05 4.000000E-06 6.000000E-06 1.100000E-05 1.500000E-05 -1.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.537220E+03 2.280000E-04 -7.600000E-05 1.800000E-05 2.300000E-05 4.600000E-05 5.100000E-05 -8.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.726540E+03 8.230000E-04 -2.760000E-04 6.600000E-05 8.300000E-05 1.590000E-04 2.320000E-04 -2.690000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.410750E+02 2.825000E-03 -9.510000E-04 2.290000E-04 2.880000E-04 5.830000E-04 6.090000E-04 -1.021000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.438070E+02 8.834000E-03 -2.988000E-03 7.140000E-04 8.990000E-04 1.710000E-03 2.549000E-03 -2.893000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.678840E+02 2.513300E-02 -8.589000E-03 2.069000E-03 2.600000E-03 5.275000E-03 5.426000E-03 -9.300000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.503940E+01 6.345400E-02 -2.207800E-02 5.289000E-03 6.651000E-03 1.261900E-02 1.895100E-02 -2.156400E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.438290E+01 1.354900E-01 -4.851300E-02 1.173800E-02 1.474300E-02 3.008700E-02 2.940700E-02 -5.389700E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.379280E+01 2.297170E-01 -8.487400E-02 2.039500E-02 2.565600E-02 4.781700E-02 7.863300E-02 -8.091100E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.305360E+01 3.000430E-01 -1.165050E-01 2.861400E-02 3.590600E-02 7.808400E-02 6.014700E-02 -1.385590E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.268720E+00 2.708810E-01 -1.060460E-01 2.539400E-02 3.208800E-02 5.726900E-02 1.842020E-01 -1.746190E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.038050E+00 1.339910E-01 2.082300E-02 -7.094000E-03 -8.170000E-03 4.235000E-03 -1.207450E-01 8.978200E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.192940E+00 2.566300E-02 2.474250E-01 -7.209700E-02 -8.878100E-02 -2.405920E-01 -3.032660E-01 1.480017E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.161620E+00 -4.750000E-04 4.015100E-01 -1.181340E-01 -1.438960E-01 -3.988240E-01 -1.240247E+00 -5.900780E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.032500E-01 -1.565000E-03 3.401570E-01 -1.292760E-01 -1.737260E-01 -3.071790E-01 1.946423E+00 -2.888595E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.001740E-01 -6.970000E-04 1.258060E-01 3.157400E-02 1.511800E-02 1.262331E+00 3.010090E-01 4.255403E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.301310E-01 -4.500000E-05 1.127200E-02 3.785710E-01 6.060130E-01 2.556860E-01 -1.981289E+00 -2.875851E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.722300E-02 -1.000000E-05 6.720000E-04 5.269710E-01 4.639250E-01 -8.992420E-01 1.197236E+00 8.101380E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.491000E-02 1.000000E-06 5.800000E-05 2.014790E-01 2.745800E-02 -6.319700E-02 1.257810E-01 3.398300E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.781300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.650000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
2.612460E+02 2.210000E-04 -2.250000E-04 -3.590000E-04 4.330000E-04 5.540000E-04 0.000000E+00 0.000000E+00 0.000000E+00
7.744540E+01 1.973000E-03 -2.012000E-03 -3.194000E-03 3.622000E-03 6.194000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.968790E+01 1.014000E-02 -1.036500E-02 -1.672900E-02 2.012200E-02 2.740000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.276420E+01 3.431400E-02 -3.535100E-02 -5.744600E-02 6.642800E-02 1.196640E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.829920E+00 8.982000E-02 -9.439900E-02 -1.579450E-01 2.041410E-01 2.918240E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.797830E+00 1.779610E-01 -1.831950E-01 -2.878870E-01 3.220550E-01 5.157480E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.363830E+00 2.593050E-01 -2.438690E-01 -2.743220E-01 1.271500E-01 -9.398630E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.600370E-01 2.967420E-01 -1.915460E-01 1.968330E-01 -9.939100E-01 -5.732200E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.136990E-01 2.697420E-01 1.086070E-01 6.962870E-01 7.269300E-02 1.994963E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.449780E-01 1.799180E-01 4.574300E-01 2.620300E-02 1.160382E+00 -1.648945E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.477200E-02 6.699500E-02 3.913590E-01 -6.014690E-01 -6.995170E-01 2.848740E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.737600E-02 5.899000E-03 7.409600E-02 -1.679160E-01 -3.203440E-01 4.394200E-01 1.000000E+00 0.000000E+00 0.000000E+00
3.453400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.944500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
5.070900E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.183700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.404000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.049000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.277000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
4.010000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.819200E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.254000E-01 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.544000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
3.616800E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.543200E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.044000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
3.154700E+00 1.000000E+00 0.000000E+00
9.864000E-01 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for V
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for V
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
vanadium: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.283490E+08 7.356705E-06 -4.077497E-06 8.603915E-07 -2.002080E-07 -3.901614E-07 -5.943749E-07 -7.289808E-07 -9.534105E-07 0.000000E+00 0.000000E+00 0.000000E+00
2.290440E+07 1.786824E-05 -9.904408E-06 2.090087E-06 -4.863529E-07 -9.475826E-07 -1.443354E-06 -1.771972E-06 -2.320734E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.107770E+06 5.098889E-05 -2.826701E-05 5.965628E-06 -1.388165E-06 -2.705790E-06 -4.122573E-06 -5.051660E-06 -6.598483E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.365280E+06 1.210720E-04 -6.713697E-05 1.417245E-05 -3.297899E-06 -6.422846E-06 -9.780822E-06 -1.202932E-05 -1.579531E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.222280E+05 2.732114E-04 -1.515645E-04 3.200385E-05 -7.447067E-06 -1.452788E-05 -2.214671E-05 -2.704018E-05 -3.513656E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.466850E+05 5.857547E-04 -3.251800E-04 6.871208E-05 -1.598970E-05 -3.109393E-05 -4.730618E-05 -5.856786E-05 -7.763263E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.587230E+04 1.239105E-03 -6.886285E-04 1.456091E-04 -3.388204E-05 -6.626421E-05 -1.011766E-04 -1.222068E-04 -1.562748E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.288130E+04 2.625599E-03 -1.461890E-03 3.096893E-04 -7.207150E-05 -1.396479E-04 -2.119860E-04 -2.665839E-04 -3.611841E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.920450E+03 5.656870E-03 -3.158930E-03 6.704643E-04 -1.560162E-04 -3.065372E-04 -4.694133E-04 -5.559679E-04 -6.895381E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.499920E+03 1.237143E-02 -6.946262E-03 1.481838E-03 -3.449014E-04 -6.649490E-04 -1.006324E-03 -1.293282E-03 -1.804534E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.116750E+03 2.703115E-02 -1.532505E-02 3.291939E-03 -7.661694E-04 -1.513270E-03 -2.325220E-03 -2.695009E-03 -3.226883E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.026060E+03 5.709522E-02 -3.299103E-02 7.201054E-03 -1.676690E-03 -3.216756E-03 -4.855172E-03 -6.381528E-03 -9.168809E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.102570E+02 1.115932E-01 -6.684496E-02 1.497543E-02 -3.487904E-03 -6.933933E-03 -1.070394E-02 -1.210982E-02 -1.391968E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.595320E+02 1.898393E-01 -1.220202E-01 2.878210E-02 -6.711267E-03 -1.278132E-02 -1.923086E-02 -2.625689E-02 -3.951576E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.347090E+02 2.543687E-01 -1.873822E-01 4.804314E-02 -1.122170E-02 -2.268481E-02 -3.545813E-02 -3.787767E-02 -3.886446E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.121040E+01 2.252741E-01 -2.113255E-01 6.159329E-02 -1.444379E-02 -2.661842E-02 -3.942564E-02 -6.283789E-02 -1.101614E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.824960E+01 1.067044E-01 -1.130379E-01 3.536191E-02 -8.330940E-03 -2.007282E-02 -3.445506E-02 -1.409767E-02 3.633212E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.081020E+01 5.119010E-02 1.277586E-01 -6.073828E-02 1.442710E-02 3.592281E-02 6.260601E-02 1.527717E-02 -8.353228E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.141580E+01 9.230865E-02 4.186041E-01 -2.436103E-01 5.982672E-02 1.069343E-01 1.646280E-01 3.657945E-01 7.752076E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.273020E+00 9.330965E-02 4.309142E-01 -3.702706E-01 9.540397E-02 2.278498E-01 4.190186E-01 4.139635E-01 3.636147E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.421770E+00 3.315559E-02 1.532117E-01 -1.271151E-01 3.117879E-02 1.379761E-02 -5.135443E-02 3.465761E-03 -2.488450E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.830440E+00 3.087216E-03 1.391120E-02 3.751019E-01 -1.132242E-01 -2.372538E-01 -6.890882E-01 -2.171040E+00 -4.988088E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.452350E-01 1.488484E-04 -5.845882E-04 6.053597E-01 -2.210081E-01 -7.484825E-01 -1.426588E+00 5.191237E-01 8.827819E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.759280E-01 -5.731104E-05 -7.972901E-04 2.921984E-01 -2.196576E-01 2.202189E-02 2.157818E+00 3.391722E+00 -5.611893E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.863810E-01 5.722118E-06 -5.538211E-05 2.433509E-02 3.626926E-04 1.283350E+00 1.527265E+00 -4.982804E+00 -1.748960E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.067680E-01 7.095741E-06 6.572664E-05 -4.127538E-03 4.068028E-01 4.625684E-01 -2.847834E+00 1.652778E+00 6.620495E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.997900E-02 1.841164E-05 7.193690E-05 3.018388E-03 5.697882E-01 -7.206233E-01 -4.977937E-02 2.693683E+00 -6.066054E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.350100E-02 5.237744E-06 2.627715E-05 2.055795E-04 1.867083E-01 -5.640308E-01 1.137169E+00 -1.979732E+00 2.468466E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.674200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.489200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
6.760210E+04 1.700000E-05 -6.000000E-06 1.000000E-06 2.000000E-06 4.000000E-06 -4.000000E-06 -6.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.633010E+04 5.600000E-05 -1.900000E-05 5.000000E-06 6.000000E-06 1.100000E-05 -1.600000E-05 -1.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.149590E+03 2.280000E-04 -7.800000E-05 1.900000E-05 2.400000E-05 4.900000E-05 -5.600000E-05 -8.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.950030E+03 8.130000E-04 -2.780000E-04 6.700000E-05 8.400000E-05 1.630000E-04 -2.410000E-04 -2.700000E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.344630E+02 2.773000E-03 -9.500000E-04 2.300000E-04 2.890000E-04 6.020000E-04 -6.620000E-04 -1.094000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.869900E+02 8.618000E-03 -2.965000E-03 7.130000E-04 8.970000E-04 1.735000E-03 -2.619000E-03 -2.845000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.893720E+02 2.438900E-02 -8.478000E-03 2.057000E-03 2.582000E-03 5.394000E-03 -5.829000E-03 -9.888000E-03 0.000000E+00 0.000000E+00 0.000000E+00
9.628450E+01 6.138000E-02 -2.172700E-02 5.238000E-03 6.583000E-03 1.268500E-02 -1.935600E-02 -2.089500E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.046400E+01 1.315120E-01 -4.791000E-02 1.168400E-02 1.464500E-02 3.083500E-02 -3.196900E-02 -5.772900E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.714830E+01 2.254540E-01 -8.483500E-02 2.052300E-02 2.579800E-02 4.872500E-02 -8.055600E-02 -7.804400E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.492560E+01 2.991520E-01 -1.182250E-01 2.928400E-02 3.666200E-02 8.230300E-02 -7.041600E-02 -1.627120E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.316170E+00 2.750970E-01 -1.095570E-01 2.637300E-02 3.341300E-02 5.947400E-02 -1.831570E-01 -1.599950E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.620860E+00 1.389430E-01 1.794700E-02 -6.584000E-03 -7.348000E-03 8.646000E-03 1.115480E-01 9.267300E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.511380E+00 2.741200E-02 2.471120E-01 -7.380300E-02 -8.975900E-02 -2.621160E-01 3.981650E-01 1.577881E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.330910E+00 -3.570000E-04 4.021140E-01 -1.194390E-01 -1.469230E-01 -3.935920E-01 1.093113E+00 -8.678530E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.904150E-01 -1.606000E-03 3.402800E-01 -1.240420E-01 -1.705400E-01 -2.871610E-01 -1.883824E+00 -2.556259E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.432070E-01 -7.230000E-04 1.277560E-01 3.790500E-02 2.586500E-02 1.250607E+00 -2.273100E-01 4.013604E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.459030E-01 -4.700000E-05 1.168500E-02 3.730470E-01 6.050070E-01 2.254460E-01 1.873201E+00 -2.795548E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.292300E-02 -8.000000E-06 3.950000E-04 5.239770E-01 4.600060E-01 -8.781090E-01 -1.161835E+00 8.804900E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.688300E-02 1.000000E-06 1.100000E-04 2.089550E-01 2.557400E-02 -5.370300E-02 -1.176420E-01 2.726350E-01 1.000000E+00 0.000000E+00 0.000000E+00
6.747200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.953900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
3.158080E+02 2.050000E-04 -2.170000E-04 -3.380000E-04 -4.460000E-04 5.350000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.363340E+01 1.834000E-03 -1.946000E-03 -3.014000E-03 -3.810000E-03 5.636000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.603930E+01 9.567000E-03 -1.018700E-02 -1.599500E-02 -2.120900E-02 2.662300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.562580E+01 3.298400E-02 -3.539100E-02 -5.608500E-02 -7.275700E-02 1.140920E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.200590E+00 8.729000E-02 -9.598600E-02 -1.575950E-01 -2.287970E-01 3.131230E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.480590E+00 1.761900E-01 -1.908580E-01 -2.972960E-01 -3.698700E-01 4.547320E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.709860E+00 2.606360E-01 -2.515260E-01 -2.699670E-01 -1.203500E-02 -9.829330E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.329620E-01 2.990220E-01 -1.781850E-01 2.244730E-01 9.990860E-01 -3.904280E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.976410E-01 2.693220E-01 1.286570E-01 6.824160E-01 -2.211580E-01 1.843216E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.841450E-01 1.762820E-01 4.500970E-01 1.319000E-03 -1.029000E+00 -1.575738E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.211900E-02 6.565000E-02 3.818610E-01 -5.971310E-01 6.624090E-01 2.036060E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.444200E-02 6.309000E-03 7.578500E-02 -1.685340E-01 3.036090E-01 5.281180E-01 1.000000E+00 0.000000E+00 0.000000E+00
4.294100E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.503600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
6.651400E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.888500E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.254400E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.447000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.769000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
4.805800E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.256200E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.059200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.521000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
4.389800E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.944900E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.908000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
4.169000E+00 1.000000E+00 0.000000E+00
1.536800E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cr
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Cr
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
chromium: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.355400E+08 7.988356E-06 -4.423503E-06 9.507938E-07 -2.169298E-07 -4.324902E-07 -6.655637E-07 8.351431E-07 -1.037822E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.424040E+07 1.931266E-05 -1.069522E-05 2.299030E-06 -5.245406E-07 -1.045510E-06 -1.608754E-06 2.021012E-06 -2.513440E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.412270E+06 5.501981E-05 -3.047394E-05 6.551290E-06 -1.494719E-06 -2.980671E-06 -4.587504E-06 5.750406E-06 -7.141104E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.447920E+06 1.302212E-04 -7.214590E-05 1.551391E-05 -3.539655E-06 -7.052143E-06 -1.084910E-05 1.365756E-05 -1.700894E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.481990E+05 2.927924E-04 -1.622872E-04 3.490796E-05 -7.964466E-06 -1.589660E-05 -2.447725E-05 3.055438E-05 -3.783814E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.558990E+05 6.244700E-04 -3.463873E-04 7.456195E-05 -1.701262E-05 -3.383913E-05 -5.201810E-05 6.599075E-05 -8.261133E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.947960E+04 1.312315E-03 -7.287714E-04 1.569865E-04 -3.581758E-05 -7.168719E-05 -1.105326E-04 1.362312E-04 -1.672367E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.440810E+04 2.757895E-03 -1.534531E-03 3.311904E-04 -7.557175E-05 -1.497170E-04 -2.297131E-04 2.968797E-04 -3.762776E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.060700E+04 5.886864E-03 -3.285742E-03 7.105562E-04 -1.621265E-04 -3.261726E-04 -5.041990E-04 6.067803E-04 -7.322734E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.823080E+03 1.275334E-02 -7.158385E-03 1.556112E-03 -3.551212E-04 -6.995308E-04 -1.070484E-03 1.420496E-03 -1.831629E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.274080E+03 2.764037E-02 -1.567068E-02 3.430565E-03 -7.829176E-04 -1.584540E-03 -2.456840E-03 2.878306E-03 -3.406227E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.104540E+03 5.802990E-02 -3.354476E-02 7.463144E-03 -1.703819E-03 -3.337475E-03 -5.096075E-03 6.948735E-03 -9.120497E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.500990E+02 1.129400E-01 -6.773520E-02 1.547014E-02 -3.533391E-03 -7.202878E-03 -1.121471E-02 1.275716E-02 -1.478319E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.800100E+02 1.914790E-01 -1.233915E-01 2.968119E-02 -6.786357E-03 -1.318455E-02 -2.008902E-02 2.863296E-02 -3.866482E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.453300E+02 2.553998E-01 -1.891323E-01 4.946573E-02 -1.133321E-02 -2.352663E-02 -3.704662E-02 3.931614E-02 -4.311799E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.675510E+01 2.241805E-01 -2.118809E-01 6.298093E-02 -1.448465E-02 -2.711642E-02 -4.084003E-02 6.960472E-02 -1.032378E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.115940E+01 1.046212E-01 -1.088253E-01 3.446065E-02 -7.973652E-03 -2.025320E-02 -3.465912E-02 7.792521E-03 2.075082E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.234450E+01 5.226127E-02 1.418616E-01 -6.854433E-02 1.601280E-02 4.086224E-02 7.017551E-02 -1.205026E-02 -3.914516E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.222930E+01 9.432610E-02 4.340020E-01 -2.618341E-01 6.326731E-02 1.151279E-01 1.839111E-01 -4.427734E-01 7.650270E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.707770E+00 8.989426E-02 4.205940E-01 -3.734862E-01 9.472229E-02 2.357592E-01 4.352639E-01 -3.877571E-01 4.583898E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.656940E+00 2.958319E-02 1.383169E-01 -9.374652E-02 2.146664E-02 -1.495497E-02 -1.145446E-01 1.015322E-01 -8.162241E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.959780E+00 2.602820E-03 1.178943E-02 4.031850E-01 -1.199792E-01 -2.568686E-01 -7.658490E-01 2.413483E+00 -4.256662E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.017580E+00 1.529062E-04 -5.634646E-04 5.928442E-01 -2.179553E-01 -7.608963E-01 -1.322808E+00 -1.313576E+00 8.795454E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.129130E-01 -3.148845E-05 -6.341974E-04 2.710006E-01 -2.049556E-01 1.231665E-01 2.312588E+00 -2.670471E+00 -6.367424E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.947980E-01 3.298129E-06 -6.242247E-05 2.094043E-02 2.536035E-02 1.333679E+00 1.144492E+00 5.144031E+00 -7.718246E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.109690E-01 1.448278E-05 1.024304E-04 -3.769577E-03 4.083642E-01 3.116838E-01 -2.728142E+00 -2.532267E+00 4.994838E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.212300E-02 2.195862E-05 8.812774E-05 3.102853E-03 5.538116E-01 -7.120654E-01 1.723585E-01 -2.001278E+00 -5.536987E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.448900E-02 7.083439E-06 3.540132E-05 2.289563E-04 1.769909E-01 -5.254501E-01 1.016956E+00 1.772875E+00 2.411533E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.277600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.754200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
7.202960E+04 1.800000E-05 -6.000000E-06 2.000000E-06 2.000000E-06 4.000000E-06 5.000000E-06 -7.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.789090E+04 5.800000E-05 -2.000000E-05 5.000000E-06 6.000000E-06 1.200000E-05 1.700000E-05 -2.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.678280E+03 2.350000E-04 -8.100000E-05 1.900000E-05 2.500000E-05 5.300000E-05 6.300000E-05 -9.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.138750E+03 8.390000E-04 -2.910000E-04 6.800000E-05 8.800000E-05 1.780000E-04 2.590000E-04 -2.840000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.058550E+02 2.899000E-03 -1.008000E-03 2.390000E-04 3.080000E-04 6.580000E-04 7.560000E-04 -1.227000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.156450E+02 9.116000E-03 -3.187000E-03 7.500000E-04 9.680000E-04 1.943000E-03 2.867000E-03 -3.068000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.016950E+02 2.596500E-02 -9.178000E-03 2.178000E-03 2.807000E-03 6.010000E-03 6.817000E-03 -1.134700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.020400E+02 6.522900E-02 -2.350200E-02 5.544000E-03 7.148000E-03 1.429000E-02 2.138600E-02 -2.252600E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.339550E+01 1.381920E-01 -5.130600E-02 1.224300E-02 1.575800E-02 3.404900E-02 3.714000E-02 -6.638400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.875700E+01 2.329390E-01 -8.945100E-02 2.117400E-02 2.731100E-02 5.355900E-02 8.677900E-02 -7.925600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.585360E+01 3.018830E-01 -1.220480E-01 2.962100E-02 3.813100E-02 8.808200E-02 8.214200E-02 -1.962790E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.863850E+00 2.665600E-01 -1.053490E-01 2.466500E-02 3.212400E-02 5.965800E-02 1.832060E-01 -1.328260E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.943340E+00 1.274760E-01 3.494200E-02 -1.087100E-02 -1.307600E-02 -7.516000E-03 -1.563700E-01 2.007610E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.697320E+00 2.355600E-02 2.633420E-01 -7.720300E-02 -9.721300E-02 -3.010680E-01 -5.064860E-01 1.669488E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.436430E+00 -4.170000E-04 4.014720E-01 -1.173230E-01 -1.500190E-01 -4.037260E-01 -8.977050E-01 -1.514771E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.485180E-01 -1.419000E-03 3.252750E-01 -1.154640E-01 -1.633260E-01 -1.805400E-01 1.977609E+00 -1.767304E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.733100E-01 -6.110000E-04 1.179790E-01 4.664600E-02 5.424900E-02 1.249004E+00 -7.843900E-02 3.612216E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.577460E-01 -3.700000E-05 1.041400E-02 3.726460E-01 6.112600E-01 1.136350E-01 -1.690760E+00 -2.776719E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.744500E-02 -6.000000E-06 3.090000E-04 5.199920E-01 4.390970E-01 -8.277730E-01 1.151065E+00 1.003845E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.854900E-02 1.000000E-06 1.030000E-04 2.095400E-01 2.251500E-02 -4.177500E-02 9.237700E-02 2.007930E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.706300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.269000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
4.086230E+02 1.600000E-04 -1.810000E-04 -2.610000E-04 -3.830000E-04 4.370000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.207610E+02 1.448000E-03 -1.643000E-03 -2.355000E-03 -3.279000E-03 4.589000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.644600E+01 7.823000E-03 -8.927000E-03 -1.296000E-02 -1.909000E-02 2.271700E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.023900E+01 2.818500E-02 -3.234600E-02 -4.726500E-02 -6.779600E-02 9.961600E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.363810E+00 7.729000E-02 -9.125000E-02 -1.386330E-01 -2.245640E-01 3.058450E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.530940E+00 1.641140E-01 -1.928490E-01 -2.864130E-01 -4.060110E-01 4.774610E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.231400E+00 2.548640E-01 -2.645410E-01 -2.875130E-01 -2.775000E-02 -9.325180E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.087760E+00 3.022260E-01 -1.867400E-01 1.816790E-01 9.973750E-01 -4.753000E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.173840E-01 2.792280E-01 1.269280E-01 6.898620E-01 -1.697640E-01 1.874247E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.371640E-01 1.870480E-01 4.503720E-01 3.436800E-02 -1.039789E+00 -1.568873E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.033080E-01 7.089900E-02 3.818950E-01 -6.335340E-01 6.710790E-01 2.238730E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.144800E-02 6.636000E-03 7.012000E-02 -1.665880E-01 2.639590E-01 5.161520E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.196700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.119400E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
8.127600E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.526000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.529700E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
6.636000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.158000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
5.542200E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.631100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.249100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.265000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
5.177800E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.341900E+00 0.000000E+00 1.000000E+00 0.000000E+00
8.661000E-01 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
5.171900E+00 1.000000E+00 0.000000E+00
2.080500E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Mn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Mn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
manganese: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.377660E+08 9.175881E-06 -4.381338E-06 1.068287E-06 -2.380940E-07 -4.847870E-07 -7.512011E-07 9.501859E-07 -1.128118E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.456400E+07 2.220837E-05 -1.060525E-05 2.586031E-06 -5.763617E-07 -1.173096E-06 -1.817618E-06 2.302638E-06 -2.733535E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.479990E+06 6.312902E-05 -3.015144E-05 7.352933E-06 -1.638783E-06 -3.337866E-06 -5.172616E-06 6.534031E-06 -7.758502E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.466640E+06 1.490430E-04 -7.120841E-05 1.736941E-05 -3.871248E-06 -7.874209E-06 -1.219870E-05 1.549527E-05 -1.839184E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.544210E+05 3.342520E-04 -1.597824E-04 3.898542E-05 -8.688905E-06 -1.772140E-05 -2.747141E-05 3.451419E-05 -4.099951E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.582160E+05 7.110598E-04 -3.402030E-04 8.306111E-05 -1.851283E-05 -3.756312E-05 -5.816137E-05 7.462236E-05 -8.851677E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.040430E+04 1.490706E-03 -7.142262E-04 1.744949E-04 -3.889181E-05 -7.964774E-05 -1.235878E-04 1.527131E-04 -1.816369E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.479360E+04 3.125433E-03 -1.500807E-03 3.673057E-04 -8.186820E-05 -1.651190E-04 -2.553343E-04 3.356054E-04 -3.975353E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.077230E+04 6.655550E-03 -3.208026E-03 7.865417E-04 -1.753253E-04 -3.618268E-04 -5.624479E-04 6.735275E-04 -8.030675E-04 0.000000E+00 0.000000E+00 0.000000E+00
4.895540E+03 1.438106E-02 -6.976942E-03 1.718715E-03 -3.831060E-04 -7.660144E-04 -1.182468E-03 1.608663E-03 -1.902448E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.306560E+03 3.106181E-02 -1.525116E-02 3.780890E-03 -8.430459E-04 -1.755390E-03 -2.734688E-03 3.158595E-03 -3.779167E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.119560E+03 6.485971E-02 -3.257230E-02 8.193983E-03 -1.827049E-03 -3.620866E-03 -5.582357E-03 7.873457E-03 -9.307704E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.573810E+02 1.250063E-01 -6.555716E-02 1.688439E-02 -3.768381E-03 -7.932822E-03 -1.239937E-02 1.373173E-02 -1.654060E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.837780E+02 2.083100E-01 -1.186999E-01 3.203007E-02 -7.152300E-03 -1.397326E-02 -2.152830E-02 3.227593E-02 -3.821704E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.474360E+02 2.695263E-01 -1.799524E-01 5.227776E-02 -1.170913E-02 -2.536594E-02 -4.003117E-02 3.976109E-02 -4.887395E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.802270E+01 2.254809E-01 -1.951121E-01 6.329496E-02 -1.421051E-02 -2.583964E-02 -3.951846E-02 7.706429E-02 -9.128293E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.196790E+01 9.819842E-02 -8.217273E-02 2.730142E-02 -6.206358E-03 -1.989071E-02 -3.357302E-02 -1.214183E-02 8.491437E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.287780E+01 4.363582E-02 1.808616E-01 -8.717741E-02 2.000513E-02 5.587662E-02 9.316877E-02 -5.722879E-03 2.611301E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.258450E+01 6.962580E-02 4.586460E-01 -2.875772E-01 6.799373E-02 1.164236E-01 1.936863E-01 -5.354706E-01 7.079390E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.941700E+00 5.919984E-02 3.972272E-01 -3.628884E-01 9.008027E-02 2.517457E-01 4.576255E-01 -2.928017E-01 6.498609E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.806290E+00 1.745965E-02 1.168848E-01 -4.215027E-02 6.726841E-03 -8.002852E-02 -2.269693E-01 9.232953E-02 -1.596369E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.050310E+00 1.273075E-03 7.958495E-03 4.388709E-01 -1.266192E-01 -2.433200E-01 -8.205798E-01 2.892903E+00 -3.273199E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.068380E+00 -8.199702E-05 -2.092204E-03 5.771293E-01 -2.141210E-01 -8.158726E-01 -1.170367E+00 -2.572972E+00 8.643767E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.366060E-01 -8.846319E-05 -1.135142E-03 2.387704E-01 -1.856184E-01 3.234709E-01 2.479675E+00 -1.330890E+00 -7.191056E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.832600E-01 -6.838112E-07 -7.879372E-05 1.570217E-02 9.094000E-02 1.521453E+00 5.071965E-01 5.135163E+00 2.628506E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.052970E-01 9.298800E-06 1.025231E-04 -4.203808E-03 4.118037E-01 -1.148130E-01 -2.455978E+00 -3.852308E+00 1.945876E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.146400E-02 1.077915E-05 5.410158E-05 3.045068E-03 5.094118E-01 -6.387061E-01 4.637332E-01 -9.550986E-01 -4.434450E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.467800E-02 3.483144E-06 2.628941E-05 5.888581E-05 1.537275E-01 -4.790046E-01 8.882104E-01 1.499897E+00 2.237131E+00 1.000000E+00 0.000000E+00 0.000000E+00
5.834000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.987900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
7.929680E+04 2.000000E-05 -7.000000E-06 -2.000000E-06 2.000000E-06 5.000000E-06 6.000000E-06 8.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.931710E+04 6.300000E-05 -2.200000E-05 -5.000000E-06 7.000000E-06 1.400000E-05 2.000000E-05 2.500000E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.114100E+03 2.480000E-04 -8.600000E-05 -2.000000E-05 2.700000E-05 5.800000E-05 7.100000E-05 1.060000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.316260E+03 8.630000E-04 -3.000000E-04 -6.900000E-05 9.400000E-05 1.920000E-04 2.850000E-04 3.420000E-04 0.000000E+00 0.000000E+00 0.000000E+00
9.896900E+02 2.910000E-03 -1.016000E-03 -2.350000E-04 3.190000E-04 6.960000E-04 8.150000E-04 1.272000E-03 0.000000E+00 0.000000E+00 0.000000E+00
4.579420E+02 9.003000E-03 -3.159000E-03 -7.240000E-04 9.840000E-04 2.008000E-03 3.040000E-03 3.581000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.236420E+02 2.545400E-02 -9.031000E-03 -2.091000E-03 2.843000E-03 6.213000E-03 7.183000E-03 1.144700E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.135940E+02 6.393300E-02 -2.312600E-02 -5.313000E-03 7.209000E-03 1.467600E-02 2.252400E-02 2.645200E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.956210E+01 1.361980E-01 -5.077900E-02 -1.181800E-02 1.605600E-02 3.539900E-02 3.962700E-02 6.627500E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.210720E+01 2.315300E-01 -8.939900E-02 -2.059200E-02 2.794200E-02 5.583800E-02 9.227500E-02 1.011730E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.771030E+01 3.023300E-01 -1.228770E-01 -2.907400E-02 3.961100E-02 9.285700E-02 8.817600E-02 1.824440E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.906210E+00 2.689820E-01 -1.065140E-01 -2.421300E-02 3.296800E-02 6.273800E-02 1.941840E-01 2.264760E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.522430E+00 1.295470E-01 3.575600E-02 1.038700E-02 -1.312100E-02 -7.612000E-03 -1.735320E-01 -4.191550E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.008320E+00 2.332000E-02 2.669420E-01 7.580200E-02 -1.026490E-01 -3.326500E-01 -6.083310E-01 -1.743402E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.598730E+00 -1.566000E-03 4.036250E-01 1.132510E-01 -1.544890E-01 -4.106540E-01 -7.382110E-01 2.274334E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.308680E-01 -2.356000E-03 3.225890E-01 1.107600E-01 -1.600600E-01 -1.060750E-01 2.024303E+00 6.841410E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.135380E-01 -9.350000E-04 1.156130E-01 -4.581600E-02 7.844900E-02 1.222308E+00 -3.298290E-01 -2.857689E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.712140E-01 -6.200000E-05 9.995000E-03 -3.666060E-01 6.163740E-01 4.902500E-02 -1.493532E+00 2.515070E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.212200E-02 -6.000000E-06 1.640000E-04 -5.209940E-01 4.207930E-01 -7.934070E-01 1.117744E+00 -1.034987E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.011000E-02 0.000000E+00 1.270000E-04 -2.168910E-01 1.970300E-02 -2.989900E-02 6.446700E-02 -1.342690E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.831800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.691700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
4.497850E+02 1.690000E-04 -1.730000E-04 -2.730000E-04 -3.450000E-04 4.430000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.327510E+02 1.538000E-03 -1.571000E-03 -2.489000E-03 -3.123000E-03 4.125000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.095280E+01 8.367000E-03 -8.577000E-03 -1.372400E-02 -1.745500E-02 2.273600E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.215940E+01 3.031400E-02 -3.125200E-02 -5.060300E-02 -6.449500E-02 8.944000E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.026120E+01 8.280200E-02 -8.738800E-02 -1.473270E-01 -2.022090E-01 3.004590E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.978030E+00 1.723770E-01 -1.828420E-01 -2.974210E-01 -4.044630E-01 4.539710E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.457300E+00 2.608660E-01 -2.505620E-01 -2.738540E-01 -2.497600E-02 -8.298630E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.201010E+00 3.011350E-01 -1.725500E-01 1.901550E-01 9.272090E-01 -5.280360E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.725160E-01 2.713710E-01 1.183370E-01 6.286420E-01 -7.255700E-02 1.609221E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.625960E-01 1.780740E-01 4.199520E-01 1.058660E-01 -9.877520E-01 -9.535770E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.141400E-01 6.777400E-02 4.092760E-01 -5.751650E-01 4.393010E-01 -3.842430E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.564200E-02 7.078000E-03 1.088550E-01 -2.380900E-01 4.318000E-01 7.689550E-01 1.000000E+00 0.000000E+00 0.000000E+00
5.971800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.542800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
9.474700E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.140400E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.809300E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.906000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.614000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
6.490800E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.122500E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.502200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.327000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
6.007100E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.769200E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.063600E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
6.084600E+00 1.000000E+00 0.000000E+00
2.573600E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Fe
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Fe
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
iron: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.497690E+08 9.531119E-06 -4.913763E-06 1.145921E-06 -2.499184E-07 -5.057064E-07 -8.093468E-07 1.009555E-06 -1.171395E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.672250E+07 2.300510E-05 -1.186149E-05 2.766402E-06 -6.033367E-07 -1.220404E-06 -1.952950E-06 2.438973E-06 -2.828050E-06 0.000000E+00 0.000000E+00 0.000000E+00
5.959000E+06 6.533733E-05 -3.369390E-05 7.859110E-06 -1.714026E-06 -3.469376E-06 -5.553066E-06 6.919803E-06 -8.033704E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.593610E+06 1.539246E-04 -7.940325E-05 1.852562E-05 -4.040379E-06 -8.167834E-06 -1.306815E-05 1.635306E-05 -1.894135E-05 0.000000E+00 0.000000E+00 0.000000E+00
4.934640E+05 3.441447E-04 -1.776260E-04 4.145544E-05 -9.041239E-06 -1.832321E-05 -2.934013E-05 3.641348E-05 -4.237323E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.717900E+05 7.285032E-04 -3.763323E-04 8.789446E-05 -1.916995E-05 -3.866489E-05 -6.181847E-05 7.794704E-05 -8.991028E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.562090E+04 1.517001E-03 -7.847577E-04 1.834278E-04 -4.000594E-05 -8.138991E-05 -1.304882E-04 1.599140E-04 -1.874489E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.696560E+04 3.152876E-03 -1.634599E-03 3.827944E-04 -8.349108E-05 -1.674412E-04 -2.672449E-04 3.433745E-04 -3.920043E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.173530E+04 6.646998E-03 -3.458929E-03 8.117003E-04 -1.770532E-04 -3.628889E-04 -5.831799E-04 6.974589E-04 -8.294306E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.343430E+03 1.421791E-02 -7.445276E-03 1.756160E-03 -3.830627E-04 -7.617575E-04 -1.212784E-03 1.602278E-03 -1.802024E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.522500E+03 3.045407E-02 -1.613255E-02 3.832022E-03 -8.361335E-04 -1.728858E-03 -2.786404E-03 3.239062E-03 -3.921863E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.226430E+03 6.326536E-02 -3.424328E-02 8.263218E-03 -1.803028E-03 -3.554612E-03 -5.647232E-03 7.683257E-03 -8.517307E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.112690E+02 1.217368E-01 -6.867767E-02 1.700162E-02 -3.713337E-03 -7.758713E-03 -1.255431E-02 1.414236E-02 -1.752690E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.113080E+02 2.031899E-01 -1.241129E-01 3.230925E-02 -7.060540E-03 -1.373763E-02 -2.178032E-02 3.109497E-02 -3.380397E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.616240E+02 2.639911E-01 -1.879234E-01 5.300739E-02 -1.161964E-02 -2.493160E-02 -4.077901E-02 4.257946E-02 -5.606095E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.537670E+01 2.217772E-01 -2.035676E-01 6.470433E-02 -1.421996E-02 -2.593594E-02 -4.054708E-02 7.133516E-02 -7.105126E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.579110E+01 9.737963E-02 -8.676264E-02 2.828077E-02 -6.293242E-03 -1.941813E-02 -3.465794E-02 2.183397E-03 -3.324306E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.486770E+01 4.984019E-02 1.846239E-01 -9.137907E-02 2.055029E-02 5.554122E-02 9.685341E-02 -3.611419E-02 1.098520E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.362020E+01 8.424513E-02 4.648402E-01 -2.999505E-01 6.959376E-02 1.214082E-01 2.002373E-01 -4.667594E-01 4.989928E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.481060E+00 6.965248E-02 3.903679E-01 -3.644776E-01 8.869390E-02 2.442000E-01 4.769334E-01 -4.745196E-01 1.180867E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.088170E+00 1.953405E-02 1.090655E-01 -1.915949E-02 4.909512E-04 -9.045983E-02 -2.581863E-01 3.405478E-01 -2.682314E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.199050E+00 1.411159E-03 7.382610E-03 4.570656E-01 -1.299238E-01 -2.628125E-01 -9.230158E-01 2.965055E+00 -1.995422E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.148150E+00 -3.351105E-05 -1.537976E-03 5.657498E-01 -2.097213E-01 -7.631501E-01 -9.809175E-01 -3.124263E+00 8.024293E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.772650E-01 -6.461351E-05 -7.905751E-04 2.232925E-01 -1.737261E-01 3.326928E-01 2.397220E+00 -7.678803E-01 -7.388690E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.976350E-01 -5.426027E-07 -6.577098E-05 1.356199E-02 1.060750E-01 1.404621E+00 3.264145E-01 4.549504E+00 3.656810E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.089860E-01 9.196538E-06 8.549943E-05 -2.894495E-03 4.180125E-01 -4.692165E-02 -2.193316E+00 -3.555516E+00 5.149325E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.321600E-02 8.539820E-06 3.097134E-05 2.889479E-03 4.927516E-01 -5.871979E-01 3.872588E-01 -7.601738E-01 -3.554667E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.557100E-02 3.106496E-06 2.023587E-05 1.159783E-04 1.478611E-01 -5.175077E-01 8.823095E-01 1.387333E+00 1.997451E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.573800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.197200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
8.694730E+04 2.100000E-05 -7.000000E-06 1.000000E-06 2.000000E-06 5.000000E-06 7.000000E-06 9.000000E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.125400E+04 6.500000E-05 -2.300000E-05 5.000000E-06 8.000000E-06 1.600000E-05 2.200000E-05 2.900000E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.741140E+03 2.530000E-04 -8.900000E-05 1.800000E-05 3.000000E-05 6.400000E-05 7.500000E-05 1.090000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.557160E+03 8.630000E-04 -3.050000E-04 6.200000E-05 1.010000E-04 2.050000E-04 2.990000E-04 3.970000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.093510E+03 2.880000E-03 -1.021000E-03 2.060000E-04 3.450000E-04 7.420000E-04 8.360000E-04 1.230000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.061610E+02 8.871000E-03 -3.160000E-03 6.410000E-04 1.044000E-03 2.112000E-03 3.150000E-03 4.171000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.471390E+02 2.510200E-02 -9.040000E-03 1.823000E-03 3.062000E-03 6.608000E-03 7.347000E-03 1.095300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.254150E+02 6.332100E-02 -2.325300E-02 4.724000E-03 7.685000E-03 1.552500E-02 2.347700E-02 3.129800E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.565120E+01 1.358630E-01 -5.143700E-02 1.040000E-02 1.753200E-02 3.812900E-02 4.108700E-02 6.292500E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.530790E+01 2.327030E-01 -9.133900E-02 1.867000E-02 3.016100E-02 5.988300E-02 9.755200E-02 1.287670E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.942600E+01 3.046360E-01 -1.258840E-01 2.558200E-02 4.422700E-02 1.016430E-01 9.084200E-02 1.531790E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.084380E+01 2.687880E-01 -1.069500E-01 2.223100E-02 3.394600E-02 6.563800E-02 2.145040E-01 3.717700E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.043590E+00 1.273450E-01 4.101900E-02 -1.184000E-02 -1.352500E-02 -8.619000E-03 -2.163130E-01 -8.112890E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.302450E+00 2.283300E-02 2.708820E-01 -6.396100E-02 -1.194880E-01 -3.943080E-01 -6.998590E-01 -1.554388E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.763890E+00 -1.141000E-03 4.012450E-01 -1.027460E-01 -1.621650E-01 -4.130690E-01 -5.724700E-01 2.844491E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.213860E-01 -2.029000E-03 3.176300E-01 -8.752100E-02 -1.665290E-01 8.383000E-03 2.128303E+00 -3.331810E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.603730E-01 -8.150000E-04 1.157220E-01 1.970400E-02 1.323570E-01 1.195480E+00 -6.883840E-01 -2.070494E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.837720E-01 -5.400000E-05 1.016500E-02 3.183820E-01 6.424150E-01 -8.571000E-02 -1.235466E+00 2.197026E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.583300E-02 -2.000000E-06 -1.700000E-04 5.417010E-01 3.670330E-01 -7.319400E-01 1.097960E+00 -1.047747E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.109900E-02 -1.000000E-06 2.000000E-04 2.560760E-01 1.163200E-02 -9.115000E-03 2.099000E-02 -7.557600E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.001280E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.186900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
5.184160E+02 1.600000E-04 -1.770000E-04 -2.540000E-04 -3.410000E-04 -4.710000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.528190E+02 1.455000E-03 -1.610000E-03 -2.339000E-03 -3.247000E-03 -4.007000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.858690E+01 8.031000E-03 -8.916000E-03 -1.299300E-02 -1.768300E-02 -2.411700E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.545640E+01 2.971400E-02 -3.317100E-02 -4.910900E-02 -6.901000E-02 -8.928600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.178680E+01 8.223200E-02 -9.400200E-02 -1.441260E-01 -2.130540E-01 -3.436340E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.718610E+00 1.721170E-01 -1.993290E-01 -3.047430E-01 -4.729490E-01 -5.125270E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.824170E+00 2.605020E-01 -2.718150E-01 -2.717250E-01 8.417800E-02 1.246333E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.379850E+00 2.998410E-01 -1.664290E-01 2.521590E-01 1.019310E+00 -2.830500E-02 0.000000E+00 0.000000E+00 0.000000E+00
6.561600E-01 2.711060E-01 1.583620E-01 6.338040E-01 -3.538990E-01 -1.483245E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.996090E-01 1.810280E-01 4.350360E-01 1.322800E-02 -8.589280E-01 1.390922E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.293610E-01 7.104300E-02 3.719440E-01 -6.003050E-01 5.806560E-01 -1.698910E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.115500E-02 7.823000E-03 7.954900E-02 -1.874510E-01 2.904510E-01 -5.211150E-01 1.000000E+00 0.000000E+00 0.000000E+00
7.098200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.277200E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.104710E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.854100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.132900E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.372000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.141000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
7.547500E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.673700E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.788100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.564000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
6.926300E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.252700E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.296400E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
7.056900E+00 1.000000E+00 0.000000E+00
3.118000E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Co
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Co
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
cobalt: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.610300E+08 1.005831E-05 -5.289415E-06 1.229605E-06 -2.623766E-07 -5.219106E-07 -8.836608E-07 1.083962E-06 1.244828E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.875580E+07 2.418419E-05 -1.271923E-05 2.957032E-06 -6.309811E-07 -1.254702E-06 -2.124067E-06 2.608069E-06 2.992113E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.423240E+06 6.846343E-05 -3.601347E-05 8.373552E-06 -1.786773E-06 -3.555186E-06 -6.020144E-06 7.378921E-06 8.480955E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.721200E+06 1.605510E-04 -8.448201E-05 1.964835E-05 -4.192681E-06 -8.332619E-06 -1.410295E-05 1.734385E-05 1.986664E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.339940E+05 3.573516E-04 -1.881435E-04 4.377266E-05 -9.340377E-06 -1.860578E-05 -3.152172E-05 3.851368E-05 4.441340E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.861940E+05 7.524535E-04 -3.965136E-04 9.232007E-05 -1.970036E-05 -3.907190E-05 -6.607150E-05 8.174321E-05 9.306556E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.120170E+04 1.557729E-03 -8.220461E-04 1.915590E-04 -4.087664E-05 -8.171241E-05 -1.386482E-04 1.677276E-04 1.954644E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.927620E+04 3.215932E-03 -1.700920E-03 3.971299E-04 -8.474813E-05 -1.672056E-04 -2.821319E-04 3.543362E-04 3.972354E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.274230E+04 6.731782E-03 -3.573935E-03 8.362892E-04 -1.784740E-04 -3.592347E-04 -6.113458E-04 7.253799E-04 8.630873E-04 0.000000E+00 0.000000E+00 0.000000E+00
5.800510E+03 1.430107E-02 -7.640675E-03 1.797242E-03 -3.835678E-04 -7.508135E-04 -1.262795E-03 1.622418E-03 1.777112E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.736960E+03 3.046694E-02 -1.646716E-02 3.901641E-03 -8.329223E-04 -1.690506E-03 -2.887387E-03 3.348887E-03 4.087733E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.329990E+03 6.307436E-02 -3.483002E-02 8.385303E-03 -1.790232E-03 -3.475677E-03 -5.828135E-03 7.673761E-03 8.208135E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.626110E+02 1.211301E-01 -6.970371E-02 1.722495E-02 -3.680833E-03 -7.545748E-03 -1.295023E-02 1.464827E-02 1.845557E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.374150E+02 2.019129E-01 -1.257417E-01 3.269722E-02 -6.991583E-03 -1.340552E-02 -2.239885E-02 3.072353E-02 3.173990E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.752340E+02 2.621166E-01 -1.900435E-01 5.361657E-02 -1.149960E-02 -2.418218E-02 -4.203284E-02 4.479700E-02 6.108727E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.264340E+01 2.203891E-01 -2.055906E-01 6.544278E-02 -1.407429E-02 -2.538500E-02 -4.150388E-02 6.813346E-02 5.970255E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.975760E+01 9.741493E-02 -8.810301E-02 2.877317E-02 -6.263082E-03 -1.864738E-02 -3.625394E-02 1.080639E-02 5.810058E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.707280E+01 5.139403E-02 1.847425E-01 -9.285749E-02 2.044358E-02 5.358090E-02 1.006906E-01 -5.323183E-02 -1.582299E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.486100E+01 8.720267E-02 4.644587E-01 -3.037701E-01 6.899805E-02 1.194320E-01 2.013184E-01 -4.188921E-01 -3.738525E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.181210E+00 7.201628E-02 3.893510E-01 -3.649679E-01 8.679416E-02 2.332153E-01 4.996169E-01 -6.190722E-01 -1.532519E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.479410E+00 2.033519E-02 1.095439E-01 -1.614853E-02 -2.481641E-04 -8.449372E-02 -2.741211E-01 5.395570E-01 3.358599E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.411910E+00 1.482286E-03 7.493830E-03 4.594886E-01 -1.278762E-01 -2.635046E-01 -9.585018E-01 2.885248E+00 1.175513E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.258440E+00 -3.935072E-05 -1.499069E-03 5.645161E-01 -2.042779E-01 -7.020055E-01 -9.159533E-01 -3.228187E+00 -7.402315E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.312340E-01 -7.063343E-05 -7.921508E-04 2.219477E-01 -1.679982E-01 2.829039E-01 2.300960E+00 -5.981499E-01 7.130043E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.152970E-01 -3.872963E-07 -6.025659E-05 1.341422E-02 9.731253E-02 1.281476E+00 4.067037E-01 4.262197E+00 -3.648470E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.185100E-01 5.656943E-06 6.137086E-05 -2.819425E-03 4.059191E-01 8.269332E-02 -2.072239E+00 -3.197334E+00 -3.800983E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.720900E-02 5.765335E-06 1.596147E-05 2.850658E-03 4.984338E-01 -5.151596E-01 2.039038E-01 -9.026527E-01 3.350354E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.716600E-02 2.173148E-06 1.419056E-05 1.530962E-04 1.593535E-01 -6.068594E-01 9.194582E-01 1.372656E+00 -1.891809E+00 1.000000E+00 0.000000E+00 0.000000E+00
7.334600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.603600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
9.751260E+04 2.200000E-05 -8.000000E-06 2.000000E-06 3.000000E-06 6.000000E-06 7.000000E-06 1.000000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.381510E+04 6.600000E-05 -2.300000E-05 5.000000E-06 8.000000E-06 1.700000E-05 2.200000E-05 3.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.540430E+03 2.520000E-04 -9.000000E-05 2.000000E-05 3.200000E-05 6.700000E-05 7.800000E-05 1.100000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.854080E+03 8.480000E-04 -3.030000E-04 6.600000E-05 1.050000E-04 2.110000E-04 2.990000E-04 4.180000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.217690E+03 2.813000E-03 -1.007000E-03 2.230000E-04 3.580000E-04 7.580000E-04 8.450000E-04 1.197000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.625150E+02 8.646000E-03 -3.112000E-03 6.820000E-04 1.078000E-03 2.156000E-03 3.123000E-03 4.386000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.742740E+02 2.448900E-02 -8.909000E-03 1.978000E-03 3.174000E-03 6.744000E-03 7.423000E-03 1.059800E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.391140E+02 6.189500E-02 -2.295900E-02 5.042000E-03 7.958000E-03 1.589600E-02 2.336100E-02 3.314300E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.285980E+01 1.332890E-01 -5.097400E-02 1.138100E-02 1.828500E-02 3.914800E-02 4.182200E-02 6.061400E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.924480E+01 2.296000E-01 -9.108700E-02 2.004200E-02 3.152500E-02 6.189600E-02 9.756200E-02 1.404950E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.164300E+01 3.028860E-01 -1.264160E-01 2.874300E-02 4.686100E-02 1.055240E-01 9.461200E-02 1.393730E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.211490E+01 2.711760E-01 -1.093480E-01 2.361800E-02 3.642100E-02 7.142800E-02 2.204310E-01 4.499180E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.769120E+00 1.320160E-01 3.605600E-02 -9.480000E-03 -1.181700E-02 -4.413000E-03 -2.118190E-01 -9.931010E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.705280E+00 2.482200E-02 2.668180E-01 -7.348500E-02 -1.276830E-01 -4.223150E-01 -7.588750E-01 -1.413086E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.979010E+00 -9.360000E-04 4.018200E-01 -1.067580E-01 -1.731630E-01 -4.262330E-01 -4.724910E-01 2.929065E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.031270E+00 -2.017000E-03 3.216300E-01 -1.068070E-01 -1.635510E-01 8.155600E-02 2.096366E+00 -6.058880E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.136090E-01 -8.300000E-04 1.188690E-01 4.196100E-02 1.536860E-01 1.146602E+00 -7.589120E-01 -1.833556E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.044820E-01 -5.300000E-05 1.061100E-02 3.566630E-01 6.349130E-01 -1.112240E-01 -1.164294E+00 2.077105E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.387000E-02 -2.000000E-06 -2.040000E-04 5.236540E-01 3.577730E-01 -7.105390E-01 1.067689E+00 -9.947610E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.410200E-02 -1.000000E-06 2.150000E-04 2.305850E-01 1.365400E-02 -1.377400E-02 2.974800E-02 -8.906600E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.122640E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.630900E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
5.451100E+02 1.810000E-04 -2.090000E-04 2.770000E-04 -3.850000E-04 -5.830000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.605580E+02 1.635000E-03 -1.903000E-03 2.555000E-03 -3.680000E-03 -4.255000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.162230E+01 8.941000E-03 -1.044100E-02 1.396200E-02 -1.968400E-02 -2.890000E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.682240E+01 3.270800E-02 -3.847900E-02 5.250400E-02 -7.658100E-02 -9.396600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.245830E+01 8.932200E-02 -1.079020E-01 1.517350E-01 -2.355780E-01 -4.172350E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.060660E+00 1.819660E-01 -2.222780E-01 3.163190E-01 -5.047020E-01 -4.197820E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.995170E+00 2.666540E-01 -2.817040E-01 2.342970E-01 2.497730E-01 1.459853E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.464777E+00 2.974140E-01 -1.294980E-01 -3.302410E-01 9.813720E-01 -5.170060E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.982420E-01 2.620050E-01 2.102160E-01 -5.981010E-01 -5.418260E-01 -1.161315E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.200570E-01 1.719960E-01 4.320100E-01 7.376300E-02 -7.166120E-01 1.436400E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.388040E-01 6.677800E-02 3.313770E-01 5.953900E-01 6.007770E-01 -3.666040E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.501700E-02 7.326000E-03 6.506500E-02 1.683580E-01 2.474290E-01 -4.159480E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.029300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.900500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.255420E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.555100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.458100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.087700E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.686000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
8.735500E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.281100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.098100E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.828000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
7.878800E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.743700E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.528800E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
8.011400E+00 1.000000E+00 0.000000E+00
3.660700E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Ni
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Ni
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
nickel: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.687930E+08 1.114550E-05 -5.043764E-06 1.330912E-06 -2.819239E-07 -5.758226E-07 -9.674943E-07 1.219283E-06 1.322514E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.013690E+07 2.674566E-05 -1.210492E-05 3.194398E-06 -6.766625E-07 -1.381590E-06 -2.321048E-06 2.927075E-06 3.170046E-06 0.000000E+00 0.000000E+00 0.000000E+00
6.730750E+06 7.560786E-05 -3.422672E-05 9.033045E-06 -1.913452E-06 -3.909269E-06 -6.569060E-06 8.274214E-06 8.985543E-06 0.000000E+00 0.000000E+00 0.000000E+00
1.803370E+06 1.769323E-04 -8.012597E-05 2.115166E-05 -4.480559E-06 -9.143390E-06 -1.535772E-05 1.938851E-05 2.094946E-05 0.000000E+00 0.000000E+00 0.000000E+00
5.594380E+05 3.929173E-04 -1.780530E-04 4.701630E-05 -9.959456E-06 -2.037045E-05 -3.424501E-05 4.304164E-05 4.697022E-05 0.000000E+00 0.000000E+00 0.000000E+00
1.950640E+05 8.248052E-04 -3.741491E-04 9.886182E-05 -2.094236E-05 -4.264871E-05 -7.158093E-05 9.073844E-05 9.715790E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.460070E+04 1.701009E-03 -7.729059E-04 2.043699E-04 -4.329337E-05 -8.886206E-05 -1.495874E-04 1.867539E-04 2.069702E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.068170E+04 3.494599E-03 -1.591974E-03 4.216639E-04 -8.932529E-05 -1.809535E-04 -3.031282E-04 3.882590E-04 4.060092E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.336030E+04 7.272797E-03 -3.327596E-03 8.829815E-04 -1.870752E-04 -3.866838E-04 -6.526477E-04 8.041199E-04 9.187785E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.086160E+03 1.535118E-02 -7.074535E-03 1.885769E-03 -3.995025E-04 -8.027343E-04 -1.340820E-03 1.745217E-03 1.758203E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.874620E+03 3.249089E-02 -1.517166E-02 4.068372E-03 -8.622740E-04 -1.797860E-03 -3.044579E-03 3.693127E-03 4.380950E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.398720E+03 6.684987E-02 -3.197645E-02 8.692090E-03 -1.842008E-03 -3.669051E-03 -6.111454E-03 8.099889E-03 7.828950E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.979810E+02 1.276102E-01 -6.391677E-02 1.775274E-02 -3.766607E-03 -7.937377E-03 -1.350153E-02 1.610158E-02 1.998570E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.561100E+02 2.114163E-01 -1.155230E-01 3.348760E-02 -7.107100E-03 -1.396658E-02 -2.318684E-02 3.171001E-02 2.869828E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.853460E+02 2.728573E-01 -1.756848E-01 5.445887E-02 -1.159882E-02 -2.511315E-02 -4.322462E-02 4.955722E-02 6.846480E-02 0.000000E+00 0.000000E+00 0.000000E+00
9.822210E+01 2.286785E-01 -1.910176E-01 6.548033E-02 -1.397056E-02 -2.566644E-02 -4.171037E-02 6.568098E-02 4.130795E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.288340E+01 9.942012E-02 -7.648369E-02 2.662443E-02 -5.773919E-03 -1.852144E-02 -3.556996E-02 2.018518E-02 9.157975E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.884240E+01 4.031309E-02 1.982116E-01 -9.916549E-02 2.171281E-02 5.817027E-02 1.066222E-01 -8.281828E-02 -2.333703E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.586640E+01 5.927035E-02 4.740300E-01 -3.121481E-01 7.030194E-02 1.236915E-01 2.047607E-01 -3.786365E-01 -2.092151E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.749330E+00 4.712619E-02 3.847731E-01 -3.590690E-01 8.462533E-02 2.398630E-01 5.238749E-01 -8.691045E-01 -2.047224E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.794820E+00 1.288533E-02 1.045997E-01 2.604259E-03 -5.047669E-03 -9.725587E-02 -3.124284E-01 1.044074E+00 4.703249E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.581240E+00 8.317535E-04 6.103306E-03 4.711867E-01 -1.296901E-01 -2.959249E-01 -1.056374E+00 2.735146E+00 -8.023461E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.344500E+00 -7.554855E-05 -2.299311E-03 5.527499E-01 -2.012956E-01 -6.959261E-01 -7.333535E-01 -3.849735E+00 -5.914156E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.723740E-01 -6.859420E-05 -1.081425E-03 2.135531E-01 -1.582789E-01 3.665478E-01 2.273606E+00 2.236010E-01 6.795674E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.246400E-01 1.366875E-07 -7.510386E-05 1.362464E-02 1.163200E-01 1.221342E+00 1.293375E-01 3.662486E+00 -4.584359E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.201920E-01 -7.552748E-08 4.010015E-05 -3.080643E-03 4.124561E-01 4.730264E-02 -1.837990E+00 -3.132230E+00 1.164527E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.815400E-02 9.323819E-07 -1.281769E-05 2.927857E-03 4.807054E-01 -4.820361E-01 2.467702E-01 -5.312799E-01 2.385529E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.772300E-02 1.331869E-07 4.844381E-06 4.295503E-05 1.500783E-01 -6.012418E-01 8.684002E-01 1.199602E+00 -1.651906E+00 1.000000E+00 0.000000E+00 0.000000E+00
8.213800E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.948600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.041580E+05 2.400000E-05 -8.000000E-06 2.000000E-06 4.000000E-06 6.000000E-06 8.000000E-06 1.100000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.528910E+04 7.100000E-05 -2.500000E-05 5.000000E-06 1.100000E-05 1.900000E-05 2.500000E-05 3.600000E-05 0.000000E+00 0.000000E+00 0.000000E+00
7.974060E+03 2.700000E-04 -9.600000E-05 2.000000E-05 4.100000E-05 7.400000E-05 8.800000E-05 1.210000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.013010E+03 9.000000E-04 -3.220000E-04 6.500000E-05 1.340000E-04 2.340000E-04 3.320000E-04 4.810000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.286410E+03 2.955000E-03 -1.061000E-03 2.170000E-04 4.580000E-04 8.290000E-04 9.370000E-04 1.274000E-03 0.000000E+00 0.000000E+00 0.000000E+00
5.958550E+02 8.979000E-03 -3.242000E-03 6.530000E-04 1.337000E-03 2.339000E-03 3.410000E-03 4.979000E-03 0.000000E+00 0.000000E+00 0.000000E+00
2.916560E+02 2.517300E-02 -9.187000E-03 1.882000E-03 3.989000E-03 7.232000E-03 8.048000E-03 1.097200E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.485440E+02 6.308700E-02 -2.349400E-02 4.743000E-03 9.687000E-03 1.693900E-02 2.511200E-02 3.718400E-02 0.000000E+00 0.000000E+00 0.000000E+00
7.807370E+01 1.350930E-01 -5.188100E-02 1.069000E-02 2.274200E-02 4.145200E-02 4.481800E-02 6.139900E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.214780E+01 2.320840E-01 -9.257000E-02 1.870800E-02 3.787900E-02 6.553900E-02 1.038800E-01 1.591110E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.325990E+01 3.048650E-01 -1.279250E-01 2.689300E-02 5.889100E-02 1.111980E-01 1.028040E-01 1.374730E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.301210E+01 2.689810E-01 -1.071910E-01 2.097000E-02 4.046600E-02 7.510900E-02 2.396150E-01 5.368010E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.263990E+00 1.273410E-01 4.508800E-02 -1.042700E-02 -1.438800E-02 -1.900200E-02 -2.936930E-01 -1.448475E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.973570E+00 2.264900E-02 2.753100E-01 -6.968200E-02 -1.788770E-01 -4.847590E-01 -8.582750E-01 -9.215800E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.121560E+00 -1.496000E-03 4.006790E-01 -9.559500E-02 -2.026780E-01 -4.090310E-01 -1.754300E-01 3.222513E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.105150E+00 -2.313000E-03 3.121110E-01 -9.776500E-02 -1.551100E-01 2.615810E-01 2.121247E+00 -1.625321E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.499500E-01 -9.250000E-04 1.165030E-01 3.894700E-02 2.878760E-01 1.059332E+00 -1.187564E+00 -9.546340E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.109760E-01 -5.900000E-05 1.095000E-02 3.452550E-01 6.314600E-01 -3.141640E-01 -8.018700E-01 1.750280E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.468000E-02 2.000000E-06 -4.560000E-04 5.265360E-01 2.620860E-01 -6.289690E-01 1.000681E+00 -1.032502E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.382500E-02 -1.000000E-06 2.850000E-04 2.434730E-01 8.183000E-03 4.045000E-03 -1.555100E-02 -1.429500E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.248760E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.056000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
6.063219E+02 1.750000E-04 -1.800000E-04 2.520000E-04 -3.460000E-04 4.490000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.780133E+02 1.589000E-03 -1.639000E-03 2.326000E-03 -3.353000E-03 3.893000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.819788E+01 8.747000E-03 -9.051000E-03 1.282100E-02 -1.791400E-02 2.297400E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.968445E+01 3.223000E-02 -3.354900E-02 4.820800E-02 -7.033200E-02 8.417900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.381102E+01 8.813000E-02 -9.385000E-02 1.383100E-01 -2.107640E-01 3.161640E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.732940E+00 1.786790E-01 -1.922910E-01 2.885600E-01 -4.608870E-01 4.971100E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.333940E+00 2.602620E-01 -2.488300E-01 2.632470E-01 8.437100E-02 -1.025138E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.633230E+00 2.887410E-01 -1.470970E-01 -1.857870E-01 8.568230E-01 -2.645880E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.793770E-01 2.577120E-01 1.116550E-01 -5.540290E-01 -6.685500E-02 1.354765E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.572790E-01 1.830620E-01 3.505420E-01 -1.971970E-01 -7.883020E-01 -6.768780E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.546890E-01 9.249100E-02 4.117870E-01 4.546310E-01 9.886800E-02 -5.849220E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.104400E-02 2.322700E-02 1.936420E-01 3.840000E-01 5.533150E-01 7.747500E-01 1.000000E+00 0.000000E+00 0.000000E+00
8.741700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.190000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.403230E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.254600E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.787900E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.242600E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.261000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.012270E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.979200E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.449200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
9.247000E-01 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
8.864200E+00 1.000000E+00 0.000000E+00 0.000000E+00
4.244300E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.763700E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
8.951700E+00 1.000000E+00 0.000000E+00
4.221000E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Cu
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Cu
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
copper: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.931880E+08 1.077111E-05 -6.055029E-06 1.365622E-06 -2.789768E-07 5.256631E-07 -1.018537E-06 1.207460E-06 1.406211E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.394520E+07 2.625955E-05 -1.476355E-05 3.330013E-06 -6.802742E-07 1.281398E-06 -2.482537E-06 2.945610E-06 3.425372E-06 0.000000E+00 0.000000E+00 0.000000E+00
7.510460E+06 7.413449E-05 -4.168743E-05 9.404136E-06 -1.921131E-06 3.620811E-06 -7.016568E-06 8.312365E-06 9.691645E-06 0.000000E+00 0.000000E+00 0.000000E+00
2.001990E+06 1.734629E-04 -9.757587E-05 2.201838E-05 -4.498099E-06 8.468753E-06 -1.640376E-05 1.949021E-05 2.261509E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.193780E+05 3.840298E-04 -2.161504E-04 4.879563E-05 -9.968316E-06 1.880668E-05 -3.646087E-05 4.307576E-05 5.045662E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.156060E+05 8.032141E-04 -4.525034E-04 1.022349E-04 -2.088599E-05 3.924933E-05 -7.596561E-05 9.073116E-05 1.043775E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.232710E+04 1.649225E-03 -9.305228E-04 2.104518E-04 -4.299405E-05 8.137567E-05 -1.579847E-04 1.850359E-04 2.199608E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.378840E+04 3.372931E-03 -1.907450E-03 4.322946E-04 -8.831869E-05 1.651740E-04 -3.190542E-04 3.861571E-04 4.344424E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.467000E+04 6.989594E-03 -3.968234E-03 9.017209E-04 -1.842403E-04 3.509620E-04 -6.832399E-04 7.865736E-04 9.629595E-04 0.000000E+00 0.000000E+00 0.000000E+00
6.657440E+03 1.470704E-02 -8.403249E-03 1.920162E-03 -3.923213E-04 7.282674E-04 -1.402533E-03 1.732797E-03 1.882724E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.130260E+03 3.109209E-02 -1.797530E-02 4.141411E-03 -8.464902E-04 1.625411E-03 -3.175317E-03 3.580640E-03 4.546442E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.515610E+03 6.402318E-02 -3.781603E-02 8.862935E-03 -1.811466E-03 3.335832E-03 -6.406116E-03 8.097814E-03 8.470707E-03 0.000000E+00 0.000000E+00 0.000000E+00
7.525880E+02 1.223119E-01 -7.530726E-02 1.816551E-02 -3.717044E-03 7.208186E-03 -1.414823E-02 1.558648E-02 2.070016E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.822490E+02 2.021016E-01 -1.347303E-01 3.433784E-02 -7.029216E-03 1.278165E-02 -2.446125E-02 3.216552E-02 3.167919E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.982370E+02 2.578689E-01 -2.004800E-01 5.584286E-02 -1.147243E-02 2.283162E-02 -4.539208E-02 4.720413E-02 7.012152E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.048100E+02 2.105213E-01 -2.103662E-01 6.656064E-02 -1.370233E-02 2.334065E-02 -4.364678E-02 6.880884E-02 4.923578E-02 0.000000E+00 0.000000E+00 0.000000E+00
5.638850E+01 9.118179E-02 -8.099849E-02 2.553591E-02 -5.346494E-03 1.595276E-02 -3.593717E-02 8.728479E-03 8.273867E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.078300E+01 5.811314E-02 2.019008E-01 -1.053112E-01 2.228982E-02 -5.434073E-02 1.158014E-01 -6.368039E-02 -2.216691E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.697700E+01 9.982583E-02 4.684795E-01 -3.198780E-01 6.967914E-02 -1.136366E-01 2.189176E-01 -4.284988E-01 -3.170282E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.397250E+00 7.825785E-02 3.716495E-01 -3.556905E-01 8.104060E-02 -2.099786E-01 5.339716E-01 -7.491074E-01 -1.951038E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.172380E+00 2.124379E-02 1.005149E-01 1.130417E-02 -7.157706E-03 9.414343E-02 -3.667391E-01 9.663569E-01 4.765535E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.795350E+00 1.490741E-03 6.557564E-03 4.740647E-01 -1.263160E-01 2.422684E-01 -9.950360E-01 2.547361E+00 -8.952648E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.458900E+00 -8.034167E-05 -1.464478E-03 5.533553E-01 -1.946258E-01 6.087557E-01 -7.916657E-01 -3.389408E+00 -5.760726E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.287110E-01 -8.694162E-05 -7.554723E-04 2.082356E-01 -1.527500E-01 -2.343794E-01 2.217405E+00 -1.558572E-01 6.463696E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.376420E-01 -4.981296E-07 -4.298019E-05 1.166830E-02 1.154243E-01 -1.141675E+00 2.946674E-01 3.836012E+00 -4.096010E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.278210E-01 -2.831761E-07 2.008032E-05 -2.622343E-03 3.991441E-01 -1.782541E-01 -1.799686E+00 -3.097215E+00 7.479657E-01 0.000000E+00 0.000000E+00 0.000000E+00
6.181500E-02 -3.684816E-07 -1.284620E-05 2.690526E-03 4.799799E-01 4.035479E-01 1.028281E-01 -6.882707E-01 2.490527E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.930300E-02 -1.759647E-07 9.777624E-07 1.018087E-04 1.616652E-01 7.220290E-01 8.792733E-01 1.251600E+00 -1.611681E+00 1.000000E+00 0.000000E+00 0.000000E+00
9.249300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.287600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.102940E+05 2.600000E-05 -9.000000E-06 2.000000E-06 4.000000E-06 7.000000E-06 9.000000E-06 1.200000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.693910E+04 7.500000E-05 -2.700000E-05 5.000000E-06 1.000000E-05 2.000000E-05 2.600000E-05 3.700000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.550710E+03 2.810000E-04 -1.020000E-04 2.000000E-05 4.000000E-05 7.900000E-05 9.000000E-05 1.290000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.246190E+03 9.180000E-04 -3.340000E-04 6.500000E-05 1.260000E-04 2.440000E-04 3.330000E-04 4.600000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.388460E+03 2.992000E-03 -1.091000E-03 2.140000E-04 4.320000E-04 8.600000E-04 9.350000E-04 1.352000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.424740E+02 9.087000E-03 -3.333000E-03 6.440000E-04 1.255000E-03 2.418000E-03 3.383000E-03 4.672000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.135700E+02 2.558200E-02 -9.484000E-03 1.864000E-03 3.774000E-03 7.532000E-03 8.079000E-03 1.179900E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.591610E+02 6.434800E-02 -2.435200E-02 4.714000E-03 9.168000E-03 1.765300E-02 2.509800E-02 3.496800E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.344140E+01 1.376450E-01 -5.374500E-02 1.063000E-02 2.160500E-02 4.335200E-02 4.511100E-02 6.733700E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.501960E+01 2.349520E-01 -9.536300E-02 1.847600E-02 3.556000E-02 6.769100E-02 1.032270E-01 1.440250E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.488940E+01 3.047840E-01 -1.301120E-01 2.629800E-02 5.523300E-02 1.152020E-01 1.026140E-01 1.712510E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.397310E+01 2.648080E-01 -1.056390E-01 1.965300E-02 3.547500E-02 7.377000E-02 2.345540E-01 4.656640E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.825710E+00 1.241960E-01 5.081200E-02 -1.114800E-02 -1.396800E-02 -2.300500E-02 -3.024320E-01 -1.393296E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.286320E+00 2.223500E-02 2.812260E-01 -6.864000E-02 -1.677020E-01 -5.121360E-01 -8.409990E-01 -8.568460E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.290340E+00 -9.000000E-04 4.021990E-01 -9.156800E-02 -1.792800E-01 -3.816750E-01 -1.611940E-01 3.006710E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.193420E+00 -1.782000E-03 3.078070E-01 -9.368400E-02 -1.598730E-01 2.588690E-01 2.092055E+00 -1.352126E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.937650E-01 -6.950000E-04 1.096300E-01 3.906600E-02 2.578420E-01 1.057618E+00 -1.178964E+00 -1.125582E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.244380E-01 -3.700000E-05 9.171000E-03 3.402200E-01 6.467550E-01 -3.088970E-01 -7.973400E-01 1.807053E+00 0.000000E+00 0.000000E+00 0.000000E+00
8.905400E-02 -1.000000E-06 -4.380000E-04 5.267450E-01 2.746030E-01 -6.050570E-01 1.010530E+00 -1.060530E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.515900E-02 -1.000000E-06 2.410000E-04 2.503020E-01 6.850000E-03 7.616000E-03 -2.349300E-02 -8.458000E-03 1.000000E+00 0.000000E+00 0.000000E+00
1.402870E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.554300E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
7.725680E+02 1.330000E-04 -1.650000E-04 1.970000E-04 -2.760000E-04 3.980000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.269250E+02 1.205000E-03 -1.498000E-03 1.822000E-03 -2.778000E-03 3.378000E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.714430E+01 6.764000E-03 -8.444000E-03 1.021000E-02 -1.461900E-02 2.060200E-02 0.000000E+00 0.000000E+00 0.000000E+00
3.821320E+01 2.581600E-02 -3.241700E-02 3.984500E-02 -6.110400E-02 7.672600E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.796120E+01 7.294800E-02 -9.385200E-02 1.178100E-01 -1.818600E-01 3.059720E-01 0.000000E+00 0.000000E+00 0.000000E+00
8.856150E+00 1.564260E-01 -2.065660E-01 2.756010E-01 -4.875970E-01 6.264760E-01 0.000000E+00 0.000000E+00 0.000000E+00
4.463442E+00 2.437200E-01 -2.911760E-01 2.897810E-01 -2.679700E-02 -1.172997E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.237376E+00 2.867800E-01 -1.807960E-01 -1.939950E-01 9.955180E-01 -3.053710E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.098654E+00 2.689430E-01 1.358870E-01 -5.830370E-01 -6.754500E-02 1.628013E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.225900E-01 1.994720E-01 3.842560E-01 -1.696990E-01 -9.273900E-01 -9.952610E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.368530E-01 1.028820E-01 3.645460E-01 5.171400E-01 2.357130E-01 -4.062770E-01 0.000000E+00 0.000000E+00 0.000000E+00
9.887500E-02 2.399400E-02 1.416150E-01 3.780240E-01 5.126770E-01 7.224430E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.089110E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
6.409000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.638650E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.271000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.226300E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.431600E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.948000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.152710E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.707300E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
2.825800E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.087600E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
1.002590E+01 1.000000E+00 0.000000E+00 0.000000E+00
4.850600E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.067800E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
1.002540E+01 1.000000E+00 0.000000E+00
4.899800E+00 0.000000E+00 1.000000E+00
})
]
% Correlation Consistent Basis Set for Zn
% N.B. Balabanov and K.A. Peterson, J. Chem. Phys. 123, 064107 (2005)
% Douglas-Kroll correlation consistent polarized weighted Core Valence Quintuple-zeta Basis Set for Zn
% Downloaded on 05/27/2006 from Kirk Peterson's web site:
% http://tyr0.chem.wsu.edu/~kipeters/basissets/tm3dbasis.html
zinc: "cc-pwCV5Z-DK": [
(type: [am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s am = s]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9 coef:10} = {
1.874130E+08 1.329550E-05 -4.189355E-06 1.587541E-06 -3.216638E-07 8.970167E-07 -1.240683E-06 1.626315E-06 1.677404E-06 0.000000E+00 0.000000E+00 0.000000E+00
3.351270E+07 3.167949E-05 -9.983841E-06 3.783451E-06 -7.665877E-07 2.136911E-06 -2.956355E-06 3.878098E-06 3.984774E-06 0.000000E+00 0.000000E+00 0.000000E+00
7.504750E+06 8.906429E-05 -2.807705E-05 1.064027E-05 -2.155931E-06 6.014076E-06 -8.316677E-06 1.089554E-05 1.126999E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.017870E+06 2.066572E-04 -6.518370E-05 2.470467E-05 -5.005580E-06 1.394519E-05 -1.930012E-05 2.534641E-05 2.590042E-05 0.000000E+00 0.000000E+00 0.000000E+00
6.285780E+05 4.548837E-04 -1.436122E-04 5.443301E-05 -1.102973E-05 3.080642E-05 -4.256985E-05 5.564508E-05 5.822197E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.201630E+05 9.443108E-04 -2.985641E-04 1.131937E-04 -2.293461E-05 6.374807E-05 -8.835662E-05 1.165369E-04 1.165111E-04 0.000000E+00 0.000000E+00 0.000000E+00
8.459520E+04 1.922810E-03 -6.093739E-04 2.310621E-04 -4.682742E-05 1.313128E-04 -1.810250E-04 2.349487E-04 2.549601E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.495550E+04 3.891104E-03 -1.237597E-03 4.696011E-04 -9.514057E-05 2.628654E-04 -3.657439E-04 4.877277E-04 4.596676E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.529030E+04 7.964529E-03 -2.548436E-03 9.673158E-04 -1.961162E-04 5.544613E-04 -7.606877E-04 9.730738E-04 1.135424E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.994930E+03 1.652745E-02 -5.340010E-03 2.030553E-03 -4.113547E-04 1.125645E-03 -1.576167E-03 2.138865E-03 1.824378E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.316590E+03 3.446738E-02 -1.133271E-02 4.315288E-03 -8.756030E-04 2.501648E-03 -3.412004E-03 4.287427E-03 5.462728E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.619240E+03 7.020339E-02 -2.381435E-02 9.112518E-03 -1.846674E-03 5.000885E-03 -7.056280E-03 9.764826E-03 7.396035E-03 0.000000E+00 0.000000E+00 0.000000E+00
8.103430E+02 1.334825E-01 -4.800837E-02 1.848399E-02 -3.757805E-03 1.087524E-02 -1.474439E-02 1.818025E-02 2.556833E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.143930E+02 2.218817E-01 -8.883370E-02 3.473297E-02 -7.052919E-03 1.880912E-02 -2.690687E-02 3.845584E-02 2.383860E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.160580E+02 2.905487E-01 -1.410912E-01 5.649734E-02 -1.155813E-02 3.452653E-02 -4.624064E-02 5.456963E-02 9.502993E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.146350E+02 2.514154E-01 -1.625539E-01 6.818806E-02 -1.392747E-02 3.443579E-02 -5.234725E-02 8.531694E-02 6.923243E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.176230E+01 1.104322E-01 -6.570208E-02 2.848286E-02 -6.029029E-03 2.738852E-02 -2.986905E-02 8.373240E-03 1.880996E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.369240E+01 1.654259E-02 2.026356E-01 -1.040963E-01 2.223314E-02 -8.427969E-02 9.875184E-02 -6.089183E-02 -4.031428E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.853150E+01 1.175604E-03 4.792005E-01 -3.255060E-01 7.074650E-02 -1.705452E-01 2.937935E-01 -5.785153E-01 -2.440123E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.021440E+01 4.394482E-06 3.835192E-01 -3.639222E-01 8.410092E-02 -3.495087E-01 5.744894E-01 -1.103202E+00 -2.631187E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.594280E+00 5.086233E-05 1.036154E-01 1.488370E-02 -9.538366E-03 2.018431E-01 -4.751036E-01 2.284094E+00 8.566547E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.009680E+00 -8.735267E-05 9.137440E-03 4.842177E-01 -1.293246E-01 4.776662E-01 -1.517525E+00 2.229071E+00 -8.550299E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.566840E+00 1.185909E-05 1.425789E-03 5.547911E-01 -2.048438E-01 8.519198E-01 9.945024E-02 -6.122391E+00 1.556171E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.814370E-01 -1.239493E-05 3.278608E-04 1.974334E-01 -1.509100E-01 -8.356815E-01 2.477992E+00 3.520291E+00 3.875855E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.581180E-01 4.864255E-06 7.459593E-06 8.659206E-03 1.434650E-01 -1.425048E+00 -1.665800E+00 1.747920E+00 -7.783548E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.385560E-01 -3.929613E-06 8.438900E-06 -2.571016E-03 4.156941E-01 5.713802E-01 -7.478743E-01 -3.832518E+00 7.974725E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.617100E-02 1.707123E-06 -4.561934E-06 7.635916E-04 4.761157E-01 5.322771E-01 9.641101E-01 1.744318E+00 -2.827767E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.098600E-02 -4.342446E-07 1.280994E-06 -1.623352E-04 1.286362E-01 2.240772E-01 2.666171E-01 1.343828E-01 1.244808E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.046380E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
3.970500E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [am = p am = p am = p am = p am = p am = p am = p am = p am = p am = p]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7 coef:8 coef:9} = {
1.103490E+05 2.900000E-05 -1.100000E-05 2.000000E-06 4.000000E-06 -8.000000E-06 1.000000E-05 1.400000E-05 0.000000E+00 0.000000E+00 0.000000E+00
2.697130E+04 8.600000E-05 -3.200000E-05 6.000000E-06 1.000000E-05 -2.300000E-05 2.900000E-05 3.800000E-05 0.000000E+00 0.000000E+00 0.000000E+00
8.560070E+03 3.190000E-04 -1.200000E-04 2.200000E-05 4.000000E-05 -8.900000E-05 1.020000E-04 1.520000E-04 0.000000E+00 0.000000E+00 0.000000E+00
3.248800E+03 1.042000E-03 -3.920000E-04 7.200000E-05 1.270000E-04 -2.780000E-04 3.700000E-04 4.590000E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.389410E+03 3.382000E-03 -1.276000E-03 2.370000E-04 4.290000E-04 -9.650000E-04 1.062000E-03 1.660000E-03 0.000000E+00 0.000000E+00 0.000000E+00
6.430430E+02 1.021800E-02 -3.880000E-03 7.110000E-04 1.254000E-03 -2.735000E-03 3.725000E-03 4.518000E-03 0.000000E+00 0.000000E+00 0.000000E+00
3.140050E+02 2.854200E-02 -1.096800E-02 2.041000E-03 3.704000E-03 -8.344000E-03 9.071000E-03 1.450300E-02 0.000000E+00 0.000000E+00 0.000000E+00
1.594890E+02 7.098000E-02 -2.786700E-02 5.117000E-03 9.007000E-03 -1.964100E-02 2.717600E-02 3.284200E-02 0.000000E+00 0.000000E+00 0.000000E+00
8.366620E+01 1.489460E-01 -6.040800E-02 1.132500E-02 2.061800E-02 -4.668500E-02 4.928800E-02 8.286000E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.515740E+01 2.476940E-01 -1.045170E-01 1.924100E-02 3.359500E-02 -7.246800E-02 1.068350E-01 1.181970E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.496300E+01 3.081340E-01 -1.367160E-01 2.625800E-02 4.924300E-02 -1.171690E-01 1.107210E-01 2.543090E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.400430E+01 2.485630E-01 -9.499100E-02 1.639400E-02 2.689800E-02 -6.617000E-02 2.171670E-01 2.760680E-01 0.000000E+00 0.000000E+00 0.000000E+00
7.832670E+00 1.053980E-01 8.280400E-02 -1.772700E-02 -2.597400E-02 6.722100E-02 -3.921410E-01 -1.420684E+00 0.000000E+00 0.000000E+00 0.000000E+00
4.284100E+00 1.809800E-02 3.099380E-01 -7.281800E-02 -1.537760E-01 5.455140E-01 -8.336390E-01 -5.341910E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.289010E+00 1.805000E-03 4.014410E-01 -8.875200E-02 -1.514190E-01 2.986520E-01 6.430500E-02 2.898547E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.194360E+00 5.080000E-04 2.798230E-01 -8.393000E-02 -1.407890E-01 -3.006940E-01 1.984458E+00 -1.585112E+00 0.000000E+00 0.000000E+00 0.000000E+00
5.942580E-01 1.340000E-04 8.443800E-02 5.430400E-02 2.265360E-01 -1.033056E+00 -1.303768E+00 -9.388230E-01 0.000000E+00 0.000000E+00 0.000000E+00
2.272730E-01 1.800000E-05 5.771000E-03 3.485410E-01 6.573710E-01 3.363690E-01 -6.698580E-01 1.807055E+00 0.000000E+00 0.000000E+00 0.000000E+00
9.016600E-02 -2.000000E-06 -1.800000E-05 5.191090E-01 2.855030E-01 5.663970E-01 9.791770E-01 -1.124634E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.565100E-02 0.000000E+00 9.900000E-05 2.413650E-01 4.211000E-03 -1.279800E-02 -3.728300E-02 2.604500E-02 1.000000E+00 0.000000E+00 0.000000E+00
1.507350E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
4.755700E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1) (am = d puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4 coef:5 coef:6 coef:7} = {
9.269627E+02 1.140000E-04 1.590000E-04 1.770000E-04 -2.180000E-04 3.280000E-04 0.000000E+00 0.000000E+00 0.000000E+00
2.701065E+02 1.045000E-03 1.462000E-03 1.675000E-03 -2.271000E-03 2.866000E-03 0.000000E+00 0.000000E+00 0.000000E+00
1.029159E+02 6.040000E-03 8.485000E-03 9.603000E-03 -1.207400E-02 1.770900E-02 0.000000E+00 0.000000E+00 0.000000E+00
4.488680E+01 2.384400E-02 3.373800E-02 3.891000E-02 -5.318000E-02 6.882100E-02 0.000000E+00 0.000000E+00 0.000000E+00
2.107092E+01 6.880600E-02 9.989000E-02 1.173870E-01 -1.581770E-01 2.715290E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.042338E+01 1.498840E-01 2.254390E-01 2.969250E-01 -4.540890E-01 6.502930E-01 0.000000E+00 0.000000E+00 0.000000E+00
5.306892E+00 2.374320E-01 3.226860E-01 2.963580E-01 -4.945400E-02 -1.010845E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.703270E+00 2.844710E-01 1.867430E-01 -3.097160E-01 9.554020E-01 -5.947150E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.353657E+00 2.718060E-01 -1.836600E-01 -5.814690E-01 -1.245500E-02 1.747220E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.588680E-01 2.029220E-01 -4.166810E-01 -5.574600E-02 -1.023131E+00 -8.204530E-01 0.000000E+00 0.000000E+00 0.000000E+00
3.075040E-01 1.027770E-01 -3.112890E-01 5.580510E-01 2.646770E-01 -6.823180E-01 0.000000E+00 0.000000E+00 0.000000E+00
1.332210E-01 2.299900E-02 -8.806300E-02 3.209740E-01 6.096550E-01 8.641720E-01 1.000000E+00 0.000000E+00 0.000000E+00
1.166200E+01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
7.291600E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1) (am = f puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3 coef:4} = {
1.779780E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
7.998100E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
3.594200E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
1.615200E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
5.673000E-01 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = g puream = 1) (am = g puream = 1) (am = g puream = 1) (am = g puream = 1)]
{exp coef:0 coef:1 coef:2 coef:3} = {
1.286570E+01 1.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
6.424800E+00 0.000000E+00 1.000000E+00 0.000000E+00 0.000000E+00
3.208400E+00 0.000000E+00 0.000000E+00 1.000000E+00 0.000000E+00
1.252400E+00 0.000000E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = h puream = 1) (am = h puream = 1) (am = h puream = 1)]
{exp coef:0 coef:1 coef:2} = {
1.119960E+01 1.000000E+00 0.000000E+00 0.000000E+00
5.480400E+00 0.000000E+00 1.000000E+00 0.000000E+00
2.390300E+00 0.000000E+00 0.000000E+00 1.000000E+00
})
(type: [(am = i puream = 1) (am = i puream = 1)]
{exp coef:0 coef:1} = {
1.105490E+01 1.000000E+00 0.000000E+00
5.633400E+00 0.000000E+00 1.000000E+00
})
]
)
|