************************************************************************ /H.Pol.Sadlej.6s4p.3s2p. A.J.Sadlej:Coll.Czech.Chem.Commun. 53,1995(1988),Theor.Chim.Acta 79,123 (1991);I.Cernusak,V.Kello,A.J.Sadlej:Coll.Czech.Chem.Commun.68,211(2003) ************************************************************************ * H(2S). ANO-type PolH basis set generated from the (5s) set of van * * Duijneveldt. * * (5) => [5/2] => [6/3] => [6.4/3.2] * * Extensions: s set: 0.032400 * * p set: 1.1587860, 0.3258400, 0.1027410, 0.0324000 * ************************************************************************ 1.0 * s-functions 6 33.685014 5.0947880 1.1587860 0.3258400 0.1027410 0.0324000 0.00609035 0.0 0.0 0.04527252 0.0 0.0 0.20288515 0.0 0.0 0.50367644 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * p-functions 4 1.1587860 0.3258400 0.1027410 0.0324000 0.18847278 0.0 0.88236737 0.0 0.0 0.11779064 0.0 0.00414787 ************************************************************************ /He.Pol.Sadlej.6s4p.3s2p. K.Wolinski,A.J.Sadlej: Mol.Phys. 75, 221 (1992) ************************************************************************ * He(1S). ANO-type PolH basis set generated from the (5s) set of van * * Duijneveldt. * * (5) => [5/2] => [6/3] => [6.4/3.2] * * Extensions: s set: 0.06843 * * p set: 3.31883, 0.87405, 0.24456, 0.06843 * ************************************************************************ 2.0 * s-functions 6 98.124267 14.768906 3.3188250 0.8740470 0.2445640 0.0684300 0.007563 0.0 0.0 0.054943 0.0 0.0 0.219854 0.0 0.0 0.491174 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * p-functions 4 3.3188250 0.8740470 0.2445640 0.0684300 0.11977 0.0 0.52389 0.0 0.0 0.77053 0.0 0.10041 ************************************************************************ /Li.Pol.Sadlej.10s6p4d.5s3p2d. A.J.Sadlej,M.Urban: Theochem-J.Mol.Struct. 80, 147 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Li(2S). PolLi [10.6.4/5.3.2] set generated from the (9s) set of van * * Duijneveldt. * * Extensions: s set: 0.0106710 * * p set: 4.17, 1.17256, 0.32927, 0.09271, 0.02607, 0.007331* * d set: 0.32927, 0.09271, 0.02607, 0.007331 * ************************************************************************ 3.0 * s-functions 10 1359.4466 204.02647 46.549541 13.232594 4.2861480 1.4955420 0.5422380 0.0739680 0.0280950 0.0106710 0.00084353 0.00013173 0.0 0.0 0.0 0.00648494 0.00101690 0.0 0.0 0.0 0.03246641 0.00512355 0.0 0.0 0.0 0.11737555 0.01910843 0.0 0.0 0.0 0.29433329 0.05097683 0.0 0.0 0.0 0.45034521 0.09829169 0.0 0.0 0.0 0.25530742 -0.13180879 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 6 4.17 1.17256 0.32927 0.09271 0.02607 0.007331 0.00511200 0.0 0.0 0.02090700 0.0 0.0 0.09167200 0.0 0.0 0.44926000 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * d-functions 4 0.32927 0.09271 0.02607 0.007331 0.15975700 0.0 1.47548400 0.0 0.0 0.37057800 0.0 0.01784700 ************************************************************************ /Be.Pol.Sadlej.10s6p4d.5s3p2d. A.J.Sadlej,M.Urban: Theochem-J.Mol.Struct. 80, 147 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Be(1S). PolBe set with ANO-type contractions generated from the * * earlier PolBe set. Extensions of the (9s) van Duijneveldt set. * * Extensions: s set: 0.0192650 * * p set: 7.640000, 1.863600, 0.455090, 0.111070, 0.027108 * * 0.006616 * * d set: 0.455090, 0.111070, 0.027108, 0.006616 * ************************************************************************ 4.0 * s-functions 10 2732.3281 410.31981 93.672648 26.587957 8.6295600 3.0562640 1.1324240 0.1817320 0.0591700 0.0192650 0.00074499 0.00013488 0.0 0.0 0.0 0.00572429 0.00105580 0.0 0.0 0.0 0.02888774 0.00525066 0.0 0.0 0.0 0.10709229 0.02074499 0.0 0.0 0.0 0.28010894 0.05562454 0.0 0.0 0.0 0.44608853 0.12190669 0.0 0.0 0.0 0.28056732 0.12847849 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 6 7.640000 1.863600 0.455090 0.111070 0.027108 0.006616 0.00463000 0.0 0.0 0.03296100 0.0 0.0 0.12040400 0.0 0.0 0.33952300 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * d-functions 4 0.455090 0.111070 0.027108 0.006616 0.17848000 0.0 1.01876000 0.0 0.0 0.42236400 0.0 0.06003300 ************************************************************************ /B.Pol.Sadlej.10s6p4d.5s3p2d. I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * B(2P). PolB basis set generation from the initial basis set * * of F. B. van Duijneveldt (9s5p).Extension of the ANO-type * * contracted [9.5/4.2] set + d-type polarization functions * * (9.5) => [9.5/4.2] => [10.6/5.3] => [10.6.4/5.3.2] * * Extensions: s set: 0.032487 * * p set: 0.025064 * * d set: 0.760671, 0.241978, 0.077877, 0.025064 * ************************************************************************ 5.0 * s-functions 10 3733.3327 561.19773 128.74655 37.055525 12.32884 4.524435 1.751267 0.331106 0.103714 0.032487 0.00089499 0.00017935 0.0 0.0 0.0 0.00685203 0.00140475 0.0 0.0 0.0 0.03406000 0.00685716 0.0 0.0 0.0 0.12145305 0.02648840 0.0 0.0 0.0 0.30009674 0.06703004 0.0 0.0 0.0 0.43726713 0.14452946 0.0 0.0 0.0 0.24684664 0.11268049 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 6 12.363854 2.655995 0.760671 0.241978 0.077877 0.025064 0.01274075 0.0 0.0 0.07831175 0.0 0.0 0.27327807 0.0 0.0 0.50422069 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * d-functions 4 0.760671 0.241978 0.077877 0.025064 0.31333316 0.0 1.02502090 0.0 0.0 0.13966102 0.0 0.17672990 ************************************************************************ /C.Pol.Sadlej.10s6p4d.5s3p2d. A.J.Sadlej:Coll.Czech.Chem.Commun. 53,1995(1988),Theor.Chim.Acta 79,123 (1991); I.Cernusak,V.Kello,A.J.Sadlej:Coll.Czech.Chem.Commun.68,211(2003) ************************************************************************ * C(3P). Polarized GTO/CGTO basis set in the ANO-type form * * (9.5) => [9.5/4.2] => [10.6/5.3] => [10.6.4/5.3.2] * * Extensions: s set added: 0.047900 * * p set added: 0.038568 * * d set added: 1.206710, 0.385540, 0.121940, 0.038568 * ************************************************************************ 6.0 * s-functions 10 5240.6353 782.20480 178.35083 50.815942 16.823562 6.175776 2.418049 0.511900 0.156590 0.047900 0.00093701 0.00019818 0.0 0.0 0.0 0.00722753 0.00156442 0.0 0.0 0.0 0.03634361 0.00773579 0.0 0.0 0.0 0.13059980 0.03023769 0.0 0.0 0.0 0.31893106 0.07660664 0.0 0.0 0.0 0.43874181 0.16181472 0.0 0.0 0.0 0.21497365 0.09301219 0.0 0.0 0.0 0. 0. 1.0 0.0 0.0 0. 0. 0.0 1.0 0.0 0. 0. 0.0 0.0 1.0 * p-functions 6 18.84180 4.159240 1.206710 0.385540 0.121940 0.038568 0.01388741 0.0 0.0 0.08627884 0.0 0.0 0.28874409 0.0 0.0 0.49941116 0.0 0.0 0. 1.0 0.0 0. 0.0 1.0 * d-functions 4 1.206710 0.385540 0.121940 0.038568 0.26285222 0.0 0.80431010 0.0 0.0 0.11242219 0.0 0.08906929 ************************************************************************ /N.Pol.Sadlej.10s6p4d.5s3p2d. A.J.Sadlej:Coll.Czech.Chem.Commun. 53,1995(1988), Theor.Chim.Acta 79,123 (1991);I.Cernusak,V.Kello,A.J.Sadlej:Coll.Czech.Chem.Commun.68,211(2003) ************************************************************************ * N(4S). Polarized ANO-type basis set for N. Generation route * * (9.5) => [9.5/4.2] => [10.6/5.3] => [10.6.4/5.3.2] * * Extnsions: s set: 0.0670060 * * p set: 0.0552310 * * d set: 1.7508420, 0.5605110, 0.1759480, 0.0552310 * ************************************************************************ 7.0 * s-functions 10 8104.0716 1216.0215 277.23428 76.904023 25.874419 9.3467670 3.5797940 0.7396100 0.2226170 0.0670060 0.00081006 0.00017706 0.0 0.0 0.0 0.00607542 0.00136144 0.0 0.0 0.0 0.03209655 0.00704885 0.0 0.0 0.0 0.11746862 0.02808858 0.0 0.0 0.0 0.29380825 0.07208682 0.0 0.0 0.0 0.45086406 0.16534898 0.0 0.0 0.0 0.24316381 0.10488288 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 6 26.868987 5.9912270 1.7508420 0.5605110 0.1759480 0.0552310 0.01447747 0.0 0.0 0.09115411 0.0 0.0 0.29741185 0.0 0.0 0.49379689 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * d-functions 4 1.7508420 0.5605110 0.1759480 0.0552310 0.22476816 0.0 0.65956299 0.0 0.0 0.88140897 0.0 0.78265919 ************************************************************************ /O.Pol.Sadlej.10s6p4d.5s3p2d. A.J.Sadlej:Coll.Czech.Chem.Commun. 53,1995(1988), Theor.Chim.Acta 79,123 (1991);I.Cernusak,V.Kello,A.J.Sadlej:Coll.Czech.Chem.Commun.68,211(2003) ************************************************************************ * O(3P). The ANO-type Pol basis set generated from the vD GTO set. * * (9.5) => [9.5/4.2] => [10.6/5.3] => [10.6.4/5.3.2] * * Extensions: s set: 0.090030 * * p set: 0.063850 * * d set: 2.306249, 0.723164, 0.214802, 0.063850 * ************************************************************************ 8.0 * s-functions 10 10662.285 1599.7097 364.72526 103.65179 33.905805 12.287469 4.756805 1.004271 0.300686 0.090030 0.00079949 0.00017986 0.0 0.0 0.0 0.00615263 0.00141992 0.0 0.0 0.0 0.03115702 0.00703830 0.0 0.0 0.0 0.11559579 0.02846276 0.0 0.0 0.0 0.30155166 0.07663749 0.0 0.0 0.0 0.44487078 0.17010781 0.0 0.0 0.0 0.24317140 0.10214867 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 6 34.856463 7.843131 2.306249 0.723164 0.214802 0.063850 0.01563864 0.0 0.0 0.09829071 0.0 0.0 0.30787579 0.0 0.0 0.49220990 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * d-functions 4 2.306249 0.723164 0.214802 0.063850 0.20273206 0.0 0.57880456 0.0 0.0 0.79313530 0.0 0.56670801 ************************************************************************ /F.Pol.Sadlej.10s6p4d.5s3p2d. A.J.Sadlej:Coll.Czech.Chem.Commun. 53,1995(1988), Theor.Chim.Acta 79,123 (1991);I.Cernusak,V.Kello,A.J.Sadlej:Coll.Czech.Chem.Commun.68,211(2003) ************************************************************************ * F(2P). ANO-type PolF basis set for F generated by contracting * * and extending the (9.5) set of vD * * (9.5) => [9.5/4.2] => [10.6/5.3] => [10.6.4/5.3.2] * * Extensions: s set: 0.115680 * * p set: 0.077500 * * d set: 2.953246, 0.918597, 0.266824, 0.077500 * ************************************************************************ 9.0 * s-functions 10 13521.523 2028.6916 462.37392 131.37366 42.974531 15.571440 6.032232 1.307215 0.388869 0.115680 0.00080077 0.00018381 0.0 0.0 0.0 0.00616385 0.00145130 0.0 0.0 0.0 0.03124434 0.00720462 0.0 0.0 0.0 0.11608108 0.02919043 0.0 0.0 0.0 0.30358864 0.07910042 0.0 0.0 0.0 0.44590363 0.17526278 0.0 0.0 0.0 0.23911520 0.09840101 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 6 44.147303 9.993426 2.953246 0.918597 0.266824 0.077500 0.01650869 0.0 0.0 0.10348062 0.0 0.0 0.31541745 0.0 0.0 0.48935279 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * d-functions 4 2.953246 0.918597 0.266824 0.077500 0.18354219 0.0 0.51057501 0.0 0.0 0.69938965 0.0 0.42956786 ************************************************************************ /Ne.Pol.Sadlej.10s6p4d.5s3p2d. P.Neogrady,A.J.Sadlej: unpublished ************************************************************************ * Ne: [10.6.4/5.3.2] PolNe basis set * ************************************************************************ 10.0 * s-functions 10 16501.214801 2477.761790 566.109590 161.628536 53.293240 19.488234 7.601760 1.632772 0.481315 0.1418839 0.000815 0.000190 0.0 0.0 0.0 0.006260 0.001496 0.0 0.0 0.0 0.031596 0.007286 0.0 0.0 0.0 0.116378 0.029773 0.0 0.0 0.0 0.301929 0.079793 0.0 0.0 0.0 0.441976 0.177145 0.0 0.0 0.0 0.242860 0.097171 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 6 55.030482 12.501192 3.697860 1.147741 0.331057 0.0954908 0.016995 0.0 0.0 0.106925 0.0 0.0 0.320808 0.0 0.0 0.485586 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 * d-functions 4 3.697860 1.147741 0.331057 0.0954908 0.166828 0.0 0.453257 0.0 0.0 0.561700 0.0 0.063103 ************************************************************************ /Na.Pol.Sadlej.13s10p4d.7s5p2d. A.J.Sadlej,M.Urban: Theochem-J.Mol.Struct. 80, 147 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Na(2S). PolNa basis set generation from the initial basis set * * of Huzinaga-Chandler-McLean (12s9p). ANO-type contractions * * and extension by s and p diffuse functions + d-type polarization * * functions copied from the earlier PolNa set. * * (12.9) => [12.9/6.4] => [13.10/7.5] => [13.10.4/7.5.2] * * Extensions: s set: 0.0101 * * p set: 0.0057 * * d set: 1.4443, 0.5526, 0.1887, 0.0465 * ************************************************************************ 11.0 * s-functions 13 36166.4 5372.58 1213.21 339.62 109.55 38.777 14.576 5.2699 1.8278 0.6199 0.0572 0.0240 0.0101 0.00039117 0.00009576 0.0 0.0 0.0 0.0 0.0 0.00306150 0.00074683 0.0 0.0 0.0 0.0 0.0 0.01601021 0.00396572 0.0 0.0 0.0 0.0 0.0 0.06419502 0.01612085 0.0 0.0 0.0 0.0 0.0 0.19494939 0.05314188 0.0 0.0 0.0 0.0 0.0 0.40093576 0.12778060 0.0 0.0 0.0 0.0 0.0 0.39280366 0.19954527 0.0 0.0 0.0 0.0 0.0 0.08271668 -0.03449478 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 144.645 33.907 10.629 3.8239 1.4443 0.5526 0.1887 0.0465 0.0163 0.0057 0.00536337 0.0 0.0 0.0 0.0 0.03845216 0.0 0.0 0.0 0.0 0.14926496 0.0 0.0 0.0 0.0 0.32757649 0.0 0.0 0.0 0.0 0.41507743 0.0 0.0 0.0 0.0 0.27672010 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 1.4443 0.5526 0.1887 0.0465 0.35137900 0.0 0.37827300 0.0 0.0 .01118000 0.0 .27875100 ************************************************************************ /Mg.Pol.Sadlej.13s10p4d.7s5p2d. A.J.Sadlej,M.Urban: Theochem-J.Mol.Struct. 80, 147 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Mg(1S). ANO-type PolMg basis set generated from the initial basis set* * of Huzinaga-Chandler-McLean (12s9p). Ano-type contractions and * * diffuse functions. The d-type polarization functions copied from * * the earlier PolMg set. * * (12.9) => [12.9/6.4] => [13.10/7.5] => [13.10.4/7.5.2] * * Extensions: s set: 0.01490 * * p set: 0.01300 * * d set: 1.8886, 0.7227, 0.2364, 0.0934 * ************************************************************************ 12.0 * s-functions 13 43866.5 6605.37 1513.26 432.317 142.149 51.3980 19.9200 8.02470 2.50820 0.87150 0.10820 0.04010 0.01490 0.00038067 0.00009654 0.0 0.0 0.0 0.0 0.0 0.00292702 0.00073730 0.0 0.0 0.0 0.0 0.0 0.01494050 0.00383912 0.0 0.0 0.0 0.0 0.0 0.05858713 0.01513669 0.0 0.0 0.0 0.0 0.0 0.17663714 0.04979502 0.0 0.0 0.0 0.0 0.0 0.37142826 0.11846040 0.0 0.0 0.0 0.0 0.0 0.40097032 0.20122918 0.0 0.0 0.0 0.0 0.0 0.12351177 0.02279456 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 193.854 45.442 14.186 5.0575 1.8886 0.7227 0.2364 0.0934 0.0348 0.0130 0.00474935 0.0 0.0 0.0 0.0 0.03512707 0.0 0.0 0.0 0.0 0.14328970 0.0 0.0 0.0 0.0 0.33465104 0.0 0.0 0.0 0.0 0.43610505 0.0 0.0 0.0 0.0 0.25836650 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 1.8886 0.7227 0.2364 0.0934 0.32097500 0.0 0.30683900 0.0 0.0 0.02804400 0.0 0.17855400 ************************************************************************ /Al.Pol.Sadlej.13s10p4d.7s5p2d. M.Urban,A.J.Sadlej: Mol.Phys. 92, 587 (1997); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Al(2P): Generation of the PolAl/HyPolAl basis set with ANO-type * * contractions. Contraction and extension of the original * * (12.9) set of Huzinaga by diffuse functions. d-type polarization * * functions * * (12.9) => [12.9/6.4] => [13.10/7.5] => [13.10.4/7.5.2] * * Extensions: s set: .02408867 * * p set: .01499877 * * d set: .31681873, .11425682, .04139700, .01499877 * ************************************************************************ 13.0 * s-functions 13 54866.489 8211.7665 1866.1761 531.12934 175.11797 64.005500 25.292507 10.534910 3.2067110 1.1525551 .17667755 .06523747 .02408867 0.00035288 0.00009207 0.0 0.0 0.0 0.0 0.0 0.00274417 0.00071092 0.0 0.0 0.0 0.0 0.0 0.01415840 0.00374193 0.0 0.0 0.0 0.0 0.0 0.05573140 0.01479247 0.0 0.0 0.0 0.0 0.0 0.16785995 0.04857938 0.0 0.0 0.0 0.0 0.0 0.35466694 0.11494753 0.0 0.0 0.0 0.0 0.0 0.40068465 0.20026845 0.0 0.0 0.0 0.0 0.0 0.14972824 0.05155065 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 259.28362 61.076870 19.303237 7.0108820 2.6738653 1.0365955 .31681873 .11425682 .04139700 .01499877 0.00405588 0.0 0.0 0.0 0.0 0.03046482 0.0 0.0 0.0 0.0 0.12688990 0.0 0.0 0.0 0.0 0.31252960 0.0 0.0 0.0 0.0 0.44034241 0.0 0.0 0.0 0.0 0.28538935 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 .31681873 .11425682 .04139700 .01499877 0.28219722 0.0 1.19601325 0.0 0.0 0.19643404 0.0 0.23253588 ************************************************************************ /Si.Pol.Sadlej.13s10p4d.7s5p2d. A.J.Sadlej: Theor.Chim.Acta 79, 123 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Si(3P): Generation of the PolSi/HyPolSi basis set with ANO-type * * contractions. Contraction and extension of the original * * (12.9) set of Huzinaga by diffuse functions. d-type polarization * * functions * * (12.9) => [12.9/6.4] => [13.10/7.5] => [13.10.4/7.5.2] * * Extensions: s set added: 0.0347 * * p set added: 0.0230 * * d set added: 0.5050, 0.1863, 0.0654, 0.0230 * ************************************************************************ 14.0 * s-functions 13 69379.23 10354.94 2333.88 657.14 214.30 77.629 30.631 12.801 3.9269 1.4523 0.2562 0.0943 0.0347 0.00031746 0.00008479 0.0 0.0 0.0 0.0 0.0 0.00248569 0.00065943 0.0 0.0 0.0 0.0 0.0 0.01303030 0.00352274 0.0 0.0 0.0 0.0 0.0 0.05226080 0.01419141 0.0 0.0 0.0 0.0 0.0 0.16120748 0.04755606 0.0 0.0 0.0 0.0 0.0 0.34812337 0.11493610 0.0 0.0 0.0 0.0 0.0 0.40449057 0.20274529 0.0 0.0 0.0 0.0 0.0 0.16238917 0.06615420 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 335.48 78.900 24.988 9.2197 3.6211 1.4513 0.5050 0.1863 0.0654 0.0230 0.00355121 0.0 0.0 0.0 0.0 0.02735715 0.0 0.0 0.0 0.0 0.11649220 0.0 0.0 0.0 0.0 0.29304664 0.0 0.0 0.0 0.0 0.43264482 0.0 0.0 0.0 0.0 0.30656329 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 0.5050 0.1863 0.0654 0.0230 0.22641659 0.0 1.07626515 0.0 0.0 0.16336362 0.0 0.10793878 ************************************************************************ /P.Pol.Sadlej.13s10p4d.7s5p2d. A.J.Sadlej: Theor.Chim.Acta 79, 123 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * P(4S): Generation of the PolP/HyPolP basis set with ANO-type * * contractions. Contraction and extension of the original * * (12.9) set of Huzinaga by diffuse functions. d-type polarization * * functions * * (12.9) => [12.9/6.4] => [13.10/7.5] => [13.10.4/7.5.2] * * Extensions: s set added: 0.0453 * * p set added: 0.0306 * * d set added: 0.5979, 0.2292, 0.0838, 0.0306 * ************************************************************************ 15.0 * s-functions 13 77492.43 11605.79 2645.960 754.9800 248.7500 91.15700 36.22600 15.21100 4.713800 1.782700 0.342500 0.124600 0.045300 0.00032889 0.00008960 0.0 0.0 0.0 0.0 0.0 0.00255400 0.00069144 0.0 0.0 0.0 0.0 0.0 0.01311017 0.00361570 0.0 0.0 0.0 0.0 0.0 0.05184371 0.01437119 0.0 0.0 0.0 0.0 0.0 0.15807439 0.04756493 0.0 0.0 0.0 0.0 0.0 0.34063827 0.11458082 0.0 0.0 0.0 0.0 0.0 0.40493002 0.20442060 0.0 0.0 0.0 0.0 0.0 0.17137230 0.07690061 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 384.84 90.552 28.806 10.688 4.2521 1.7405 0.5979 0.2292 0.0838 0.0306 0.00371268 0.0 0.0 0.0 0.0 0.02858671 0.0 0.0 0.0 0.0 0.12114040 0.0 0.0 0.0 0.0 0.30148622 0.0 0.0 0.0 0.0 0.43389978 0.0 0.0 0.0 0.0 0.29144384 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 0.5979 0.2292 0.0838 0.0306 0.30674995 0.0 0.94748927 0.0 0.0 0.12992792 0.0 0.08486121 ************************************************************************ /S.Pol.Sadlej.13s10p4d.7s5p2d. A.J.Sadlej: Theor.Chim.Acta 79, 123 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * S(3P). PolS/ANO basis set generated from the Huzinaga-Chandler- * * McLean set * * (12.9) => [12.9/6.4] => [13.10/7.5] => [13.10.4/7.5.2] * * Extensions: set s 0.0568 * * set p 0.0363 * * set d 0.7762, 0.2919, 0.1029, 0.0363 * ************************************************************************ 16.0 * s-functions 13 99413.4 13961.7 3169.9 902.46 297.16 108.702 43.155 18.108 5.5705 2.1427 0.4340 0.1570 0.0568 0.00029384 0.00008143 0.0 0.0 0.0 0.0 0.0 0.00241676 0.00066548 0.0 0.0 0.0 0.0 0.0 0.01233217 0.00345958 0.0 0.0 0.0 0.0 0.0 0.04906883 0.01381650 0.0 0.0 0.0 0.0 0.0 0.15089941 0.04606430 0.0 0.0 0.0 0.0 0.0 0.33186369 0.11262873 0.0 0.0 0.0 0.0 0.0 0.40850883 0.20585162 0.0 0.0 0.0 0.0 0.0 0.18566844 0.09042599 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 495.04 117.22 37.507 13.910 5.5045 2.2433 0.7762 0.2919 0.1029 0.0363 0.00311830 0.0 0.0 0.0 0.0 0.02421312 0.0 0.0 0.0 0.0 0.10593028 0.0 0.0 0.0 0.0 0.28270125 0.0 0.0 0.0 0.0 0.43858390 0.0 0.0 0.0 0.0 0.31485837 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 0.7762 0.2919 0.1029 0.0363 0.29036029 0.0 0.88575067 0.0 0.0 0.11491587 0.0 0.06002109 ************************************************************************ /Cl.Pol.Sadlej.13s10p4d.7s5p2d. A.J.Sadlej: Theor.Chim.Acta 79, 123 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Cl(2P). ANO-type PolCl basis set generated from * * the Huzinaga-Chandler-McLean (12s9p) set. ANO-type contraction and * * extension by diffuse GTO's + d-type polarization functions. * * (12.9) => [12.9/6.4] => [13.10/7.5] => [13.10.4/7.5.2] * * Extensions: s set: 0.069600 * * p set: 0.043600 * * d set: 0.9528000, 0.3580000, 0.1250000, 0.0436000 * ************************************************************************ 17.0 * s-functions 13 105818.80 15872.000 3619.7000 1030.8000 339.91000 124.53800 49.514000 20.806000 6.4648000 2.5254000 0.5378000 0.1935000 0.0696000 0.00030548 0.00008592 0.0 0.0 0.0 0.0 0.0 0.00236511 0.00066093 0.0 0.0 0.0 0.0 0.0 0.01218927 0.00346955 0.0 0.0 0.0 0.0 0.0 0.04841338 0.01383697 0.0 0.0 0.0 0.0 0.0 0.14895172 0.04611809 0.0 0.0 0.0 0.0 0.0 0.32881498 0.11323029 0.0 0.0 0.0 0.0 0.0 0.40900317 0.20800999 0.0 0.0 0.0 0.0 0.0 0.19013810 0.09602408 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 589.78000 139.85000 44.795000 16.612000 6.5995000 2.7141000 0.9528000 0.3580000 0.1250000 0.0436000 0.00293324 0.0 0.0 0.0 0.0 0.02293394 0.0 0.0 0.0 0.0 0.10198474 0.0 0.0 0.0 0.0 0.27845950 0.0 0.0 0.0 0.0 0.43922683 0.0 0.0 0.0 0.0 0.31835741 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 0.9528000 0.3580000 0.1250000 0.0436000 0.28586393 0.0 0.81627756 0.0 0.0 0.10143196 0.0 0.04299173 ************************************************************************ /Ar.Pol.Sadlej.13s10p4d.7s5p2d. P.Neogrady,A.J.Sadlej: unpublished ************************************************************************ * Ar: [13.10.4/7.5.2] PolAr basis set * ************************************************************************ 18.0 * s-functions 13 118022.38 17683.541 4027.7657 1145.3977 377.1637 138.15969 54.989117 23.170667 7.37786 2.923688 0.650405 0.232825 0.0833442 0.000308 0.000088 0.0 0.0 0.0 0.0 0.0 0.002388 0.000676 0.0 0.0 0.0 0.0 0.0 0.012328 0.003553 0.0 0.0 0.0 0.0 0.0 0.049052 0.014218 0.0 0.0 0.0 0.0 0.0 0.150944 0.047369 0.0 0.0 0.0 0.0 0.0 0.331606 0.116361 0.0 0.0 0.0 0.0 0.0 0.407925 0.211399 0.0 0.0 0.0 0.0 0.0 0.185763 0.094339 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 10 663.0620 157.09281 50.23110 18.635345 7.446537 3.095698 1.106463 0.415601 0.145449 0.05090318 0.003000 0.0 0.0 0.0 0.0 0.023585 0.0 0.0 0.0 0.0 0.105420 0.0 0.0 0.0 0.0 0.285923 0.0 0.0 0.0 0.0 0.442491 0.0 0.0 0.0 0.0 0.305233 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 1.106463 0.415601 0.145449 0.05090318 0.328002 0.0 0.832681 0.0 0.0 0.772996 0.0 0.016848 ************************************************************************ /K.Pol.Sadlej.15s13p4d.9s7p2d. A.J.Sadlej,M.Urban: Theochem-J.Mol.Struct. 80, 147 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * K: [15.13.4/9.7.2] PolK basis set * ************************************************************************ 19.0 * s-functions 15 151351.9 22745.91 5227.166 1500.188 495.4703 180.9008 71.21769 29.38428 8.699243 3.473304 0.814562 0.318915 0.035484 0.016390 0.007570 0.0002585 .0000745 -.0000245 0.0 0.0 0.0 0.0 0.0 0.0 0.0019920 .0005698 -.0001882 0.0 0.0 0.0 0.0 0.0 0.0 0.0101469 .0029599 -.0009718 0.0 0.0 0.0 0.0 0.0 0.0 0.0403666 .0117604 -.0039039 0.0 0.0 0.0 0.0 0.0 0.0 0.1273002 .0400206 -.0131897 0.0 0.0 0.0 0.0 0.0 0.0 0.2985825 .1023769 -.0347707 0.0 0.0 0.0 0.0 0.0 0.0 0.4185002 .2050881 -.0700552 0.0 0.0 0.0 0.0 0.0 0.0 0.2370813 .1351508 -.0525456 0.0 0.0 0.0 0.0 0.0 0.0 0.0202067 -.5025714 .2420632 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 13 868.3903 205.5765 65.91233 24.59863 9.882281 4.116751 1.556004 0.612188 0.223053 0.08126 0.02961 0.01079 0.00393 0.0023351 .0001788 0.0 0.0 0.0 0.0 0.0 0.0187544 .0057641 0.0 0.0 0.0 0.0 0.0 0.0865586 .0274699 0.0 0.0 0.0 0.0 0.0 0.2502799 .0813920 0.0 0.0 0.0 0.0 0.0 0.4300397 .1513598 0.0 0.0 0.0 0.0 0.0 0.3511437 .1082711 0.0 0.0 0.0 0.0 0.0 0.0664197 -.2619370 0.0 0.0 0.0 0.0 0.0 -.0512530 -.5840310 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 0.61219 0.22305 0.02961 0.01079 0.5723700 0.0 0.6652800 0.0 0.0 0.3765800 0.0 0.3729500 ************************************************************************ /Ca.Pol.Sadlej.15s13p4d.9s7p2d. A.J.Sadlej,M.Urban: Theochem-J.Mol.Struct. 80, 147 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Ca: [15.13.4/9.7.2] PolCa basis set * ************************************************************************ 20.0 * s-functions 15 171297.15 25997.43 5996.480 1714.730 563.6532 204.9460 80.45147 33.14092 9.879146 3.994670 0.985343 0.411616 0.065605 0.026740 0.010620 0.0002510 -.0000731 .0000251 0.0 0.0 0.0 0.0 0.0 0.0 0.0019090 -.0005518 .0001906 0.0 0.0 0.0 0.0 0.0 0.0 0.0097392 -.0028696 .0009853 0.0 0.0 0.0 0.0 0.0 0.0 0.0391060 -.0115111 .0039962 0.0 0.0 0.0 0.0 0.0 0.0 0.1244994 -.0394714 .0136087 0.0 0.0 0.0 0.0 0.0 0.0 0.2952087 -.1021232 .0362825 0.0 0.0 0.0 0.0 0.0 0.0 0.4195611 -.2061724 .0737642 0.0 0.0 0.0 0.0 0.0 0.0 0.2427536 -.1414723 .0575850 0.0 0.0 0.0 0.0 0.0 0.0 0.0215154 .4959007 -.2526893 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 13 1003.027 237.8239 76.56948 28.73768 11.63688 4.903208 1.923370 0.780058 0.293764 0.11063 0.04166 0.01569 0.00591 0.0022207 -.0007275 0.0 0.0 0.0 0.0 0.0 0.0178648 -.0058537 0.0 0.0 0.0 0.0 0.0 0.0827314 -.0279479 0.0 0.0 0.0 0.0 0.0 0.2419521 -.0840570 0.0 0.0 0.0 0.0 0.0 0.4242078 -.1590285 0.0 0.0 0.0 0.0 0.0 0.3585782 -.1215982 0.0 0.0 0.0 0.0 0.0 0.0750382 .2485835 0.0 0.0 0.0 0.0 0.0 0.0045102 .5954336 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 4 0.78006 0.29376 0.04166 0.01569 0.51870 0.0 0.56587 0.0 0.0 0.33335 0.0 0.14089 ************************************************************************ /Cu.Pol.Sadlej.16s12p6d4f.9s7p3d2f. P.Neogrady,V.Kello,M.Urban,A.J.Sadlej: Theor.Chim.Acta, 93, 101 (1996) ************************************************************************ * PolCu basis set generated from Huzinaga's (14.9.5) primitive set * ************************************************************************ 29.0 * s-functions 16 310252.93 46637.712 10652.747 3045.9213 1011.5187 374.52120 150.89684 64.633174 22.117173 9.3453475 2.5692979 1.0124632 .398973 .13828203 .04887468 .017274 .0003052 -.0000941 .0000353 0.0 0.0 0.0 0.0 0.0 0.0 .0023575 -.0007238 .0002733 0.0 0.0 0.0 0.0 0.0 0.0 .0121189 -.0037810 .0014147 0.0 0.0 0.0 0.0 0.0 0.0 .0478425 -.0150578 .0057286 0.0 0.0 0.0 0.0 0.0 0.0 .1464166 -.0498353 .0187338 0.0 0.0 0.0 0.0 0.0 0.0 .3228334 -.1237886 .0487539 0.0 0.0 0.0 0.0 0.0 0.0 .4067805 -.2271207 .0890756 0.0 0.0 0.0 0.0 0.0 0.0 .1976664 -.1140293 .0565255 0.0 0.0 0.0 0.0 0.0 0.0 .0150049 .5351433 -.3329111 0.0 0.0 0.0 0.0 0.0 0.0 -.0021961 .5885575 -.4741771 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 2033.6501 484.71107 158.02207 60.562742 25.387743 11.172029 4.5361622 1.8931355 .72779079 .13828203 .04887468 .017274 .0026638 .0009958 0.0 0.0 0.0 0.0 0.0 .0212953 .0079569 0.0 0.0 0.0 0.0 0.0 .0966912 .0376479 0.0 0.0 0.0 0.0 0.0 .2707524 .1090117 0.0 0.0 0.0 0.0 0.0 .4349332 .1938554 0.0 0.0 0.0 0.0 0.0 .3107569 .0819186 0.0 0.0 0.0 0.0 0.0 .0539096 -.3594412 0.0 0.0 0.0 0.0 0.0 .0 .0 1.0 0.0 0.0 0.0 0.0 .0 .0 0.0 1.0 0.0 0.0 0.0 .0 .0 0.0 0.0 1.0 0.0 0.0 .0 .0 0.0 0.0 0.0 1.0 0.0 .0 .0 0.0 0.0 0.0 0.0 1.0 * d-functions 6 53.555631 15.101581 5.0892342 1.7406786 .51338127 .151412 .0270941 .0 .0 .1485655 .0 .0 .3642737 .0 .0 .4663714 .0 .0 .0 1.0 .0 .0 .0 1.0 * f-functions 4 5.0892342 1.7406786 .51338127 .151412 .161474 .0 .353486 .0 .0 .482091 .0 .230108 ************************************************************************ /Zn.Pol.Sadlej.16s12p6d4f.9s7p3d2f. V.Kello, A.J.Sadlej: Theor.Chim.Acta, 91, 353 (1995) ************************************************************************ 30.0 * s-functions 16 322679.10 48663.558 11166.082 3208.8831 1069.5126 396.66584 159.92496 68.610341 23.690661 10.038526 2.7728690 1.0871093 .426204 .14532845 .05074590 .017719 .0003161 -.0000979 .0000368 0.0 0.0 0.0 0.0 0.0 0.0 .0024285 -.0007485 .0002837 0.0 0.0 0.0 0.0 0.0 0.0 .0123911 -.0038821 .0014576 0.0 0.0 0.0 0.0 0.0 0.0 .0485712 -.0153564 .0058655 0.0 0.0 0.0 0.0 0.0 0.0 .1479921 -.0506439 .0191051 0.0 0.0 0.0 0.0 0.0 0.0 .3250939 -.1255657 .0496913 0.0 0.0 0.0 0.0 0.0 0.0 .4061928 -.2291848 .0902554 0.0 0.0 0.0 0.0 0.0 0.0 .1937377 -.1103823 .0555846 0.0 0.0 0.0 0.0 0.0 0.0 .0143465 .5407636 -.3406232 0.0 0.0 0.0 0.0 0.0 0.0 -.0020383 .5835458 -.4692264 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 2208.5972 528.03016 172.54422 66.149786 27.715181 12.190621 4.9602890 2.0663549 .79142986 .145328 .050746 .017719 .0026157 .0009837 0.0 0.0 0.0 0.0 0.0 .0208369 .0078341 0.0 0.0 0.0 0.0 0.0 .0948808 .0371585 0.0 0.0 0.0 0.0 0.0 .2683111 .1087578 0.0 0.0 0.0 0.0 0.0 .4353094 .1951371 0.0 0.0 0.0 0.0 0.0 .3133438 .0840062 0.0 0.0 0.0 0.0 0.0 .0550264 -.3584633 0.0 0.0 0.0 0.0 0.0 .0 .0 1.0 0.0 0.0 0.0 0.0 .0 .0 0.0 1.0 0.0 0.0 0.0 .0 .0 0.0 0.0 1.0 0.0 0.0 .0 .0 0.0 0.0 0.0 1.0 0.0 .0 .0 0.0 0.0 0.0 0.0 1.0 * d-functions 6 58.305471 16.474188 5.5608782 1.8975641 .55727732 .163661 .0274318 0.0 0.0 .1506560 0.0 0.0 .3671806 0.0 0.0 .4656488 0.0 0.0 .0 1.0 0.0 .0 0.0 1.0 * f-functions 4 5.560878 1.897564 .557277 .163661 .155707 0.0 .338034 0.0 .0 .420498 .0 .105305 ************************************************************************ /Ga.Pol.Sadlej.15s12p8d2f.9s7p4d1f. I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Ga(2P): Generation of the PolGa.ano basis set: [15.12.8.2/9.7.5.1] * * Initial uncontracted basis set of Huzinaga (14s11p5d) contracted to * * [14.11.5/8.6.2], extended by one diffuse s, one diffuse p, and one * * diffuse d function. The polarization set consists of one d CGTO and * * one f-type CGTO * * (14s11p5d)=> [14.11.5/8.6.2] = [15.12.6/9.7.3] => [15.12.8.2/9.7.4.1]* * Extensions: s set: .02195760 p set: .02036772 d set: .19903861 * * Polarization d set: .069699475 .02036772 * * f set: .64216119 .19903861 * ************************************************************************ 31.0 * s-functions 15 337878.28 50752.412 11615.305 3327.7461 1116.9600 419.69292 169.76731 72.810922 25.203814 10.701473 2.8450480 1.1489909 .18671257 .064029371 .02195760 .00032476 -.00010094 .00003833 -.00000885 0.0 0.0 0.0 0.0 0.0 .00250510 -.00077490 .00029704 -.00006866 0.0 0.0 0.0 0.0 0.0 .01283926 -.00403929 .00152867 -.00035306 0.0 0.0 0.0 0.0 0.0 .05028648 -.01596619 .00617674 -.00142890 0.0 0.0 0.0 0.0 0.0 .14957249 -.05154009 .01955836 -.00452114 0.0 0.0 0.0 0.0 0.0 .32428977 -.12591644 .05067205 -.01177340 0.0 0.0 0.0 0.0 0.0 .40632749 -.23155278 .09127466 -.02123848 0.0 0.0 0.0 0.0 0.0 .19091543 -.10648020 .05678405 -.01355863 0.0 0.0 0.0 0.0 0.0 .01385388 .54932387 -.35921889 .08872177 0.0 0.0 0.0 0.0 0.0 -.00198622 .57666437 -.45166983 .11674118 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 2365.0623 575.47163 187.82203 71.837946 30.017139 13.216021 5.5003630 2.2875223 .91113399 .23851552 .069699475 .02036772 .00258179 -.00098391 .00016306 0.0 0.0 0.0 0.0 .02026672 -.00775113 .00127353 0.0 0.0 0.0 0.0 .09347418 -.03706717 .00617447 0.0 0.0 0.0 0.0 .26717957 -.11041229 .01823146 0.0 0.0 0.0 0.0 .43690092 -.19758783 .03368553 0.0 0.0 0.0 0.0 .31253860 -.08938158 .01242516 0.0 0.0 0.0 0.0 .05620335 .35556121 -.06723929 0.0 0.0 0.0 0.0 -.00077398 .56569622 -.12589196 0.0 0.0 0.0 0.0 .0 .0 .0 1.0 0.0 0.0 0.0 .0 .0 .0 0.0 1.0 0.0 0.0 .0 .0 .0 0.0 0.0 1.0 0.0 .0 .0 .0 0.0 0.0 0.0 1.0 * d-functions 8 63.559794 17.878682 6.0653341 2.0718141 .64216119 .19903861 .069699475 .02036772 .01714093 .0 0.0 0.0 .09424270 .0 0.0 0.0 .22857502 .0 0.0 0.0 .28014238 0.0 0.0 0.0 .0 1.0 0.0 0.0 .0 .0 1.0 0.0 .0 .0 0.0 .18882136 .0 .0 0.0 .29180926 * f-functions 2 .64216119 .19903861 0.34115526 0.05822385 ************************************************************************ /Ge.Pol.Sadlej.15s12p9d.9s7p4d. A.J.Sadlej: Theor.Chim.Acta 81, 45 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Ge(3P): Generation of the PolGe.ano basis set [15.12.9/9.7.4] * * Initial uncontracted basis set of Huzinaga contracted and extended * * by diffuse and d-type polarization functions. * * (14.11.5) => [14.11.5/8.6.2] => [15.12.5/9.7.2] => [15.12.9/9.7.4] * * s extension: 0.028284 * * p extension: 0.025294 * * d polarization: 1.061296 0.282632 0.084551 0.025294 * ************************************************************************ 32.0 * s-functions 15 348299.8 52638.12 12018.36 3406.951 1157.699 442.1850 180.0446 76.50783 26.77091 11.43546 3.023474 1.159275 0.241695 0.082681 0.028284 0.338277081848E-03 0.105528756806E-03 0.405222556927E-04 0.103557322861E-04 0.0 0.0 0.0 0.0 0.0 0.257921004473E-02 0.800227222361E-03 0.309948588399E-03 0.791552996532E-04 0.0 0.0 0.0 0.0 0.0 0.134593264822E-01 0.425238328565E-02 0.162831987171E-02 0.416333631797E-03 0.0 0.0 0.0 0.0 0.0 0.526726461249E-01 0.167878250023E-01 0.656120732592E-02 0.167579353195E-02 0.0 0.0 0.0 0.0 0.0 0.151260517770E+00 0.525514008555E-01 0.201834606442E-01 0.517179144197E-02 0.0 0.0 0.0 0.0 0.0 0.322512100696E+00 0.125742334139E+00 0.511385814096E-01 0.130976991360E-01 0.0 0.0 0.0 0.0 0.0 0.406814574110E+00 0.234205608332E+00 0.937553383296E-01 0.242755972219E-01 0.0 0.0 0.0 0.0 0.0 0.188996530337E+00 0.102786208435E+00 0.554130082376E-01 0.143390674339E-01 0.0 0.0 0.0 0.0 0.0 0.114585934148E-01 -.556372460432E+00 -.369242959581E+00 -.100260263435E+00 0.0 0.0 0.0 0.0 0.0 -.106532401199E-02 -.569557076638E+00 -.452843045598E+00 -.132344060565E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 2581.751 620.9984 203.7177 77.57168 32.38502 14.24833 6.010788 2.561509 1.061296 0.282632 0.084551 0.025294 0.253422036138E-02 -.980518057065E-03 -.194520038906E-03 0.0 0.0 0.0 0.0 0.199239768934E-01 -.773733180717E-02 -.151994392545E-02 0.0 0.0 0.0 0.0 0.921153014292E-01 -.370859511771E-01 -.739875033685E-02 0.0 0.0 0.0 0.0 0.267041599709E+00 -.112149872460E+00 -.221506629322E-01 0.0 0.0 0.0 0.0 0.437492825486E+00 -.201027997125E+00 -.411435604778E-01 0.0 0.0 0.0 0.0 0.312973557820E+00 -.908529884904E-01 -.147553663772E-01 0.0 0.0 0.0 0.0 0.558650217841E-01 0.350710116184E+00 0.795688054879E-01 0.0 0.0 0.0 0.0 0.315526239615E-04 0.558230777872E+00 0.154048945601E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 9 68.53021 19.35644 6.600014 2.288409 0.741149 1.061296 0.282632 0.084551 0.025294 0.301959192897E-01 0.0 0.0 0.0 0.165700274098E+00 0.0 0.0 0.0 0.397112567436E+00 0.0 0.0 0.0 0.470326133332E+00 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -0.02450925 0.0 0.0 0.0 0.76233776 0.0 0.0 0.0 0.0 0.19213760 0.0 0.0 0.0 0.14192712 ************************************************************************ /As.Pol.Sadlej.15s12p9d.9s7p4d. A.J.Sadlej ??? to be published ?? ************************************************************************ * As(4S): Generation of the PolAs.ano basis set [15.12.9/9.7.4] * * for nonrelativistic calculations of electric properties. * * Initial uncontracted basis set of Huzinaga (14s11p5d) contracted * * and extended by one diffuse s and one diffuse p functions, added * * two polarization CGTOs * * (14.11.5) => [14.11.5/8.6.2] => [15.12.5/9.7.2] => [15.12.9/9.7.4] * * s extension: 0.039495 * * p extension: 0.032547 * * d extension: 1.210419 0.328250 0.103361 0.032547 * ************************************************************************ 33.0 * s-functions 15 373201.1 54939.83 12270.63 3538.010 1218.193 464.8529 189.4323 81.75079 28.83275 12.45438 3.677003 1.552864 0.291144 0.107232 0.039495 0.337095511271E-03 -.105455453212E-03 0.409822640379E-04 0.112638418494E-04 0.0 0.0 0.0 0.0 0.0 0.270183854060E-02 -.841600890285E-03 0.409822640379E-04 0.904031062267E-04 0.0 0.0 0.0 0.0 0.0 0.141256707695E-01 -.447578400269E-02 0.173681348456E-02 0.477448946631E-03 0.0 0.0 0.0 0.0 0.0 0.532251650194E-01 -.170472800451E-01 0.671517641791E-02 0.184664838775E-02 0.0 0.0 0.0 0.0 0.0 0.152303976838E+00 -.530785967712E-01 0.207146591675E-01 0.570368579923E-02 0.0 0.0 0.0 0.0 0.0 0.326396540110E+00 -.128416148681E+00 0.524490493630E-01 0.144805744650E-01 0.0 0.0 0.0 0.0 0.0 0.402865312777E+00 -.233676160372E+00 0.958017129751E-01 0.266239119948E-01 0.0 0.0 0.0 0.0 0.0 0.185381478745E+00 -.101346882211E+00 0.527402313026E-01 0.148682208974E-01 0.0 0.0 0.0 0.0 0.0 0.132874455529E-01 0.547211960841E+00 -.359167986785E+00 -.105707789806E+00 0.0 0.0 0.0 0.0 0.0 -.193398276480E-02 0.571541275880E+00 -.482620321016E+00 -.151237927026E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 2782.858 669.0384 218.7985 83.48981 34.92050 15.48738 6.570163 2.841880 1.210419 0.328250 0.103361 0.032547 0.248639486746E-02 0.976430051767E-03 0.218715697826E-03 0.0 0.0 0.0 0.0 0.197456506357E-01 0.778506528552E-02 0.172037753845E-02 0.0 0.0 0.0 0.0 0.915010894753E-01 0.373990270468E-01 0.218715697826E-03 0.0 0.0 0.0 0.0 0.265698719307E+00 0.113362252384E+00 0.251726995591E-01 0.0 0.0 0.0 0.0 0.435542804227E+00 0.203394000835E+00 0.472648033497E-01 0.0 0.0 0.0 0.0 0.313278342443E+00 0.937084765404E-01 0.164231363768E-01 0.0 0.0 0.0 0.0 0.595994017985E-01 -.345926761022E+00 -.875010476921E-01 0.0 0.0 0.0 0.0 -.750725797289E-03 -.557104923277E+00 -.181843996823E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 9 73.62860 20.88949 7.217652 2.569304 0.863941 1.210419 0.328250 0.103361 0.032547 -.315097203334E-01 0.0 0.0 0.0 -.171449500681E+00 0.0 0.0 0.0 -.401734319674E+00 0.0 0.0 0.0 -.465565161296E+00 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -0.02779918 0.0 0.0 0.0 0.82151109 0.0 0.0 0.0 0.0 0.15700948 0.0 0.0 0.0 0.11755328 ************************************************************************ /Se.Pol.Sadlej.15s12p9d.9s7p4d. A.J.Sadlej: Theor.Chim.Acta 81, 45 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Se(3P): PolSe.ano nonrelativistic basis set generated from the * * initial Huzinaga set: [15.12.9/9.7.4] * * (14.11.5) => [14.11.5/8.6.2] => [15.12.5/9.7.2] => [15.12.9/9.7.4] * * s extension: 0.049052 * * p extension: 0.037152 * * d extension: 1.339101 0.387547 0.119992 0.037152 * ************************************************************************ 34.0 * s-functions 15 373064.5 55085.14 12592.85 3699.059 1277.820 486.7047 198.6806 86.13051 30.72411 13.32537 4.103203 1.760131 0.352896 0.131568 0.049052 0.364477996206E-03 0.114350649602E-03 -.449197476508E-04 0.131155824765E-04 0.0 0.0 0.0 0.0 0.0 0.287235663334E-02 0.897697967436E-03 -.354352255125E-03 0.103449450973E-03 0.0 0.0 0.0 0.0 0.0 0.144644711282E-01 0.459801866071E-02 -.180414252476E-02 0.526914986727E-03 0.0 0.0 0.0 0.0 0.0 0.536980259651E-01 0.172673204943E-01 -.686675131309E-02 0.200566141214E-02 0.0 0.0 0.0 0.0 0.0 0.154530859602E+00 0.540552628641E-01 -.213581538458E-01 0.624927820445E-02 0.0 0.0 0.0 0.0 0.0 0.329717933963E+00 0.130791813732E+00 -.538924722627E-01 0.158045394562E-01 0.0 0.0 0.0 0.0 0.0 0.400644121671E+00 0.234481584597E+00 -.976694333946E-01 0.288697175780E-01 0.0 0.0 0.0 0.0 0.0 0.181235494616E+00 0.981841344057E-01 -.511441995419E-01 0.152959609596E-01 0.0 0.0 0.0 0.0 0.0 0.129546625687E-01 -.548537600624E+00 0.362723563651E+00 -.113617011031E+00 0.0 0.0 0.0 0.0 0.0 -.190211067270E-02 -.568427319666E+00 0.493713350026E+00 -.165600787635E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 2975.594 713.7165 233.8993 89.31284 37.33775 16.58343 7.125157 3.103954 1.339101 0.387547 0.119992 0.037152 -.247859450482E-02 0.986809253474E-03 0.240082579866E-03 0.0 0.0 0.0 0.0 -.197102509653E-01 0.788819654289E-02 0.189393341713E-02 0.0 0.0 0.0 0.0 -.911421540454E-01 0.377737553634E-01 0.925165604608E-02 0.0 0.0 0.0 0.0 -.265826485185E+00 0.115265701850E+00 0.278305221634E-01 0.0 0.0 0.0 0.0 -.436544990443E+00 0.206678673709E+00 0.522324920849E-01 0.0 0.0 0.0 0.0 -.311625952767E+00 0.948789460815E-01 0.179079197213E-01 0.0 0.0 0.0 0.0 -.596089526743E-01 -.346422634025E+00 -.961144509481E-01 0.0 0.0 0.0 0.0 0.281157900062E-03 -.561163815671E+00 -.203753988071E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 9 78.71959 22.53607 7.887587 2.863780 0.990345 1.339101 0.387547 0.119992 0.037152 -.327397997584E-01 0.0 0.0 0.0 -.175658689085E+00 0.0 0.0 0.0 -.405656988218E+00 0.0 0.0 0.0 -.462569540418E+00 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 -0.00749917 0.0 0.0 0.0 0.80584133 0.0 0.0 0.0 0.0 0.14782657 0.0 0.0 0.0 0.09955792 ************************************************************************ /Br.Pol.Sadlej.15s12p9d.9s7p4d. A.J.Sadlej: Theor.Chim.Acta 81, 45 (1991); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Br(2P): PolBr.ano basis set: [15.12.9/9.7.4] * * Initial basis set of Huzinaga (14s11p5d) contracted to * * [14.11.5/8.6.2], extension by diffuse s and p, adding two * * d-polarization functions (4/2) * * (14.11.5)=>[14.11.5/8.6.2]=>[15.12.5/9.7.2]=>[15.12.9/9.7.4] * * Extensions s set: 0.059074 * * p set: 0.042913 * * d set: 1.442422 0.442320 0.137772 0.042913 * ************************************************************************ 35.0 * s-functions 15 379677.7 56125.18 12967.35 3836.082 1331.996 508.0421 207.7812 90.42185 33.00437 14.35639 4.728525 2.032967 0.412706 0.156142 0.059074 0.00038422 -0.00012084 -0.00004797 0.0 0.0 0.0 0.0 0.0 0.0 0.00300030 -0.00094105 -0.00037485 0.0 0.0 0.0 0.0 0.0 0.0 0.01489074 -0.00474420 -0.00188275 0.0 0.0 0.0 0.0 0.0 0.0 0.05477457 -0.01770262 -0.00709773 0.0 0.0 0.0 0.0 0.0 0.0 0.15677178 -0.05499184 -0.02201396 0.0 0.0 0.0 0.0 0.0 0.0 0.33280926 -0.13338936 -0.05533678 0.0 0.0 0.0 0.0 0.0 0.0 0.39856930 -0.23451127 -0.09950592 0.0 0.0 0.0 0.0 0.0 0.0 0.17653467 -0.09720995 -0.04981386 0.0 0.0 0.0 0.0 0.0 0.0 0.01249293 0.54259129 0.35744011 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 3167.910 762.5044 249.3963 95.23177 39.92301 17.78166 7.677264 3.342064 1.442422 0.442320 0.137772 0.042913 -0.00246428 -0.00099401 0.0 0.0 0.0 0.0 0.0 -0.01959066 -0.00795008 0.0 0.0 0.0 0.0 0.0 -0.09116936 -0.03828905 0.0 0.0 0.0 0.0 0.0 -0.26560200 -0.11691163 0.0 0.0 0.0 0.0 0.0 -0.43554296 -0.20901589 0.0 0.0 0.0 0.0 0.0 -0.31177611 -0.09683764 0.0 0.0 0.0 0.0 0.0 -0.06020904 0.35122767 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 9 96.15001 27.83908 9.851067 3.610187 1.251544 1.442422 0.442320 0.137772 0.042913 0.02651281 0.0 0.0 0.0 0.15006389 0.0 0.0 0.0 0.38048902 0.0 0.0 0.0 0.48027723 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.00158376 0.0 0.0 0.0 0.80613097 0.0 0.0 0.0 0.0 0.13454292 0.0 0.0 0.0 0.06253575 ************************************************************************ /Kr.Pol.Sadlej.15s12p9d.9s7p4d. P.Neogrady,A.J.Sadlej: unpublished ************************************************************************ * Kr: [15.12.9/9.7.4]=PolKr contraction and extension * * of the initial b.s. of Huzinaga+d-polarization functs. * * Extensions: s-subset: 0.06872932, p-subset: 0.04999319 * * ANO-tye contractions: * * s set: 3*(9)+(1)+(1)+(1)+(1)+(1)+(1) * * p set: 2*(7)+(1)+(1)+(1)+(1)+(1) * * d set (3)+(2) * * Pol. CGTOs: (3d)=0.01123870(1.5517786)+0.87335029(0.50184768) * * (4d)=0.12024155(0.15839497)+0.01112886(0.0499319) * ************************************************************************ 36.0 * s-functions 15 382330.99 57351.078 13353.317 3982.8142 1390.2979 531.08659 217.39721 94.762965 35.035860 15.297988 5.2816811 2.2767901 0.47279346 0.18026307 0.06872932 0.00040598 -0.00012801 0.00005132 0.0 0.0 0.0 0.0 0.0 0.0 0.00311588 -0.00098025 0.00039402 0.0 0.0 0.0 0.0 0.0 0.0 0.01530564 -0.00488955 0.00196042 0.0 0.0 0.0 0.0 0.0 0.0 0.05563647 -0.01805138 0.00730060 0.0 0.0 0.0 0.0 0.0 0.0 0.15855144 -0.05581798 0.02259730 0.0 0.0 0.0 0.0 0.0 0.0 0.33528411 -0.13539073 0.05662899 0.0 0.0 0.0 0.0 0.0 0.0 0.39733807 -0.23554488 0.10143516 0.0 0.0 0.0 0.0 0.0 0.0 0.17246700 -0.09421091 0.04815742 0.0 0.0 0.0 0.0 0.0 0.0 0.01191561 0.54404565 -0.36058200 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 12 3356.5753 809.16749 263.72102 100.37324 42.098411 18.822670 8.2496839 3.5990798 1.5517786 0.50184768 0.15839497 0.04999319 0.00246653 0.00100748 0.0 0.0 0.0 0.0 0.0 0.01964186 0.00808459 0.0 0.0 0.0 0.0 0.0 0.09226625 0.03925215 0.0 0.0 0.0 0.0 0.0 0.26889075 0.12029373 0.0 0.0 0.0 0.0 0.0 0.43631044 0.21206582 0.0 0.0 0.0 0.0 0.0 0.30679793 0.09560460 0.0 0.0 0.0 0.0 0.0 0.05905646 -0.35522945 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 9 115.88627 33.526384 11.838548 4.3399568 1.5072951 1.5517786 0.50184768 0.15839497 0.04999319 0.02184674 0.0 0.0 0.0 0.13198193 0.0 0.0 0.0 0.36350635 0.0 0.0 0.0 0.0 0.49314526 0.0 0.0 0.0 0.26671397 0.0 0.0 0.0 0.0 0.01123870 0.0 0.0 0.0 0.87335029 0.0 0.0 0.0 0.0 0.12024155 0.0 0.0 0.0 0.01112886 ************************************************************************ /Rb.Pol.Sadlej.18s15p10d.11s9p4d. A.J.Sadlej,M.Urban: Theochem 80, 147 (1991); V.Kello,et al: Phys.Rev.A 47, 1715 (1993);I.Cernusak,et al: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ 37.0 * s-functions 18 432918.4 65814.05 15362.04 4506.950 1533.262 581.0960 240.2168 106.1112 40.82235 18.69521 7.850894 3.946150 1.844039 0.692172 0.276767 0.038890 0.019632 0.009910 .0003702 -.0001170 .0000474 .0000160 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0027958 -.0008825 .0003577 .0001208 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0138520 -.0044259 .0017934 .0006053 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0525392 -.0170923 .0069599 .0023542 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1548470 -.0542487 .0222237 .0075095 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3266449 -.1318217 .0553560 .0188356 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3942463 -.2270311 .0991963 .0337959 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1884079 -.1210690 .0590832 .0208811 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0169109 .4500893 -.2849879 -.1045566 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0027738 .6067418 -.5616608 -.2150989 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0015422 .1309709 .0689380 .0261794 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 3772.360 896.8498 291.1774 111.1665 46.59779 20.61947 8.545803 3.727807 1.626088 0.608154 0.211257 0.073385 0.025492 0.008855 0.00308 .0022490 -.0009326 -.0002799 0.0 0.0 0.0 0.0 0.0 0.0 .0184178 -.0076486 -.0022837 0.0 0.0 0.0 0.0 0.0 0.0 .0870550 -.0375836 -.0113521 0.0 0.0 0.0 0.0 0.0 0.0 .2573574 -.1157393 -.0348942 0.0 0.0 0.0 0.0 0.0 0.0 .4345148 -.2156986 -.0669017 0.0 0.0 0.0 0.0 0.0 0.0 .3247940 -.1012843 -.0258668 0.0 0.0 0.0 0.0 0.0 0.0 .0629600 .3833983 .1441241 0.0 0.0 0.0 0.0 0.0 0.0 -.0030106 .5723888 .2591167 0.0 0.0 0.0 0.0 0.0 0.0 .0022704 .1849965 -.0224242 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 10 132.3326 38.80142 14.10538 5.536616 2.239668 0.859432 0.60815 0.21126 0.02549 0.00886 .0195685 .0 .0 .0 .1189378 .0 .0 .0 .3295870 .0 .0 .0 .4546232 .0 .0 .0 .0 .2973777 .0 .0 .0 .0591820 .0 .0 .0 .0 .08031 .0 .0 .0 .10313 .0 .0 .0 .0 .44488 .0 .0 .0 .37698 ************************************************************************ /Sr.Pol.Sadlej.18s15p10d.11s9p4d. A.J.Sadlej,M.Urban: Theochem 80, 147 (1991);A.J.Sadlej,et al: Phys.Rev.A 44, 5547 (1991);I.Cernusak,et al: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ 38.0 * s-functions 18 447503.8 68033.85 15907.65 4680.181 1596.108 605.0268 249.6655 110.2371 42.34581 19.32749 7.943752 3.997927 1.933314 0.716335 0.305817 0.054875 0.022944 0.009593 .0003798 -.0001203 -.0000491 .0000174 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0028661 -.0009069 -.0003708 .0001318 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0141474 -.0045334 -.0018536 .0006578 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0533898 -.0174169 -.0071557 .0025467 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1567703 -.0551668 -.0228119 .0081037 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3300455 -.1339385 -.0567806 .0203430 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3942621 -.2298919 -.1015780 .0363698 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1828827 -.1140530 -.0563682 .0211538 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0156887 .4696420 .3036405 -.1180747 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0026167 .5982430 .5673199 .2289793 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0014832 .1203188 -.1357764 .0548220 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 3942.235 935.3613 303.6026 115.8908 48.56029 21.49991 8.946984 3.869650 1.617732 0.641983 0.238495 0.088767 0.033039 0.012297 0.004577 .0023006 .0009647 -.0003111 0.0 0.0 0.0 0.0 0.0 0.0 .0188799 .0079381 -.0025477 0.0 0.0 0.0 0.0 0.0 0.0 .0890580 .0389159 -.0126331 0.0 0.0 0.0 0.0 0.0 0.0 .2622162 .1196339 -.0388058 0.0 0.0 0.0 0.0 0.0 0.0 .4375272 .2200890 -.0734370 0.0 0.0 0.0 0.0 0.0 0.0 .3176983 .0948126 -.0252119 0.0 0.0 0.0 0.0 0.0 0.0 .0589489 -.4042590 .1658146 0.0 0.0 0.0 0.0 0.0 0.0 -.0025145 -.5806063 .2875260 0.0 0.0 0.0 0.0 0.0 0.0 .0019810 -.1588206 -.0807917 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 10 137.7742 40.44428 14.68809 5.752129 2.324955 0.889111 0.64198 0.23850 0.03304 0.01230 .0208295 .0 .0 .0 .1258918 .0 .0 .0 .3443574 .0 .0 .0 .4614710 .0 .0 .0 .0 .2762676 .0 .0 .0 .0443842 .0 .0 .0 .0 .83492 .0 .0 .0 .80831 .0 .0 .0 .0 .39400 .0 .0 .0 .11109 ************************************************************************ /Ag.Pol.Sadlej.19s15p9d4f.11s9p5d2f. P.Neogrady,V.Kello,M.Urban,A.J.Sadlej: Theor.Chim.Acta, 93, 101 (1996) ************************************************************************ * Ag(2S). PolAg basis set generation from the initial basis set * * of O. Gropen, J.Comp.Chem 8,982(1987) (17.12.8) * * Extensions: s set added: 0.2679960, 0.0132470 * * p set added: 0.1001000, 0.0364142, 0.0132470 * * d set added: 0.111212 * * f set added: 3.2668348, 1.1758928, 0.3616256, 0.1112120 * * Contracted set [19.15.9.4/11.9.5.2] * * It is recommended that two top energy s functions and two top energy * * p functions are removed after orthogonalization. They do not lead to * * linear dependences but are essentially unnecessary as long as the * * deep core orbitals are not correlated * ************************************************************************ 47.0 * s-functions 19 2466447.8 365128.37 80073.473 21268.394 6434.1100 2166.3029 800.83475 321.88857 139.16735 54.807387 24.693249 8.7455636 4.3406869 1.4361951 0.6203987 0.2679960 0.1001000 0.0364142 0.0132470 .773068290396E-04 -.248329200895E-04 .107852360066E-04 -.448519249109E-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .616432309230E-03 -.199243344625E-03 .861451346174E-04 -.359187998371E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .346451237263E-02 -.111392918159E-02 .484857359227E-03 -.201448773972E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .159111435019E-01 -.521126347849E-02 .225317035514E-02 -.940591872691E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .605951466255E-01 -.201592417366E-01 .883447510531E-02 -.367049452976E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .181244813927E+00 -.660625021598E-01 .288996872270E-01 -.121167120636E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .372256873567E+00 -.159862683627E+00 .731573939145E-01 -.305268688647E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .387166149254E+00 -.256294355067E+00 .120507130156E+00 -.518408184366E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .122289803092E+00 -.158775838843E-01 .154099243269E-01 -.499372998840E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .481930704109E-02 .630782894670E+00 -.508471734492E+00 .231913693733E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.558491383485E-03 .469966069927E+00 -.452061438822E+00 .246059981044E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .265499428288E-03 .496179567565E-01 .769864118131E+00 -.623711875199E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 15926.060 3877.1796 1348.7612 546.91358 282.57251 176.15632 78.878744 34.122269 12.737152 5.4645251 1.7446082 0.6323319 0.1001000 0.0364142 0.0132470 .441211787348E-03 -.203805803346E-03 .786365629370E-04 0.0 0.0 0.0 0.0 0.0 0.0 .356316039825E-02 -.156083514769E-02 .627900353846E-03 0.0 0.0 0.0 0.0 0.0 0.0 .165421115246E-01 -.785187370758E-02 .301349890907E-02 0.0 0.0 0.0 0.0 0.0 0.0 .610533933512E-01 -.268763382557E-01 .111039442905E-01 0.0 0.0 0.0 0.0 0.0 0.0 .704096413676E-01 -.406740739119E-01 .144626296864E-01 0.0 0.0 0.0 0.0 0.0 0.0 .214412670325E+00 -.968122590150E-01 .415178873398E-01 0.0 0.0 0.0 0.0 0.0 0.0 .440344608420E+00 -.253801721848E+00 .998586491273E-01 0.0 0.0 0.0 0.0 0.0 0.0 .330502129997E+00 -.664769224184E-01 .246275994527E-01 0.0 0.0 0.0 0.0 0.0 0.0 .483618441201E-01 .575461242205E+00 -.354110641578E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 9 513.26732 151.89997 54.850920 21.319618 8.4550623 3.2668348 1.1758928 0.3616256 0.1112120 -.449008911979E-02 .145293006468E-02 0.0 0.0 0.0 -.379343443415E-01 .122621176726E-01 0.0 0.0 0.0 -.172102830454E+00 .570881633353E-01 0.0 0.0 0.0 -.420970193430E+00 .137808807186E+00 0.0 0.0 0.0 -.467116221853E+00 .125413008362E+00 0.0 0.0 0.0 -.137635964564E+00 -.228804190898E+00 0.0 0.0 0.0 .0 .0 1.0 0.0 0.0 .0 0.0 0.0 1.0 0.0 .0 0.0 0.0 0.0 1.0 * f-functions 4 3.2668348 1.1758928 0.3616256 0.1112120 .12659029 .0 .52232107 .0 .0 .66170009 .0 .19343977 ************************************************************************ /Cd.Pol.Sadlej.19s15p9d4f.11s9p5d2f. V.Kello, A.J.Sadlej: Theor.Chim.Acta, 91, 353 (1995) ************************************************************************ 48.0 * s-functions 19 2696647.3 397168.18 87165.314 23333.882 7132.7509 2426.3210 906.02687 367.44488 159.64308 64.314338 29.090498 10.383109 5.1857168 1.7235995 0.7436723 0.320868 0.1172635 0.0424395 0.015360 .730733E-04 -.235290E-04 .102647E-04 -.433151E-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .586111E-03 -.189518E-03 .824358E-04 -.348412E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .327460E-02 -.105601E-02 .461437E-03 -.194612E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .148410E-01 -.485720E-02 .211360E-02 -.894077E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .559388E-01 -.186383E-01 .819325E-02 -.345658E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .167182E+00 -.603976E-01 .265892E-01 -.112883E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .351326E+00 -.148517E+00 .678580E-01 -.287749E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .396089E+00 -.247376E+00 .116938E+00 -.506895E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .151261E+00 -.745082E-01 .442607E-01 -.185387E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .770122E-02 .545882E+00 -.414862E+00 .191594E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.329872E-03 .560877E+00 -.566116E+00 .299140E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .442936E-04 .777871E-01 .579765E+00 -.444927E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 18879.856 4578.1388 1484.6041 563.23368 340.65261 195.01957 84.455826 37.130829 14.452454 6.2890997 2.0519356 0.7438697 0.1172635 0.0424395 0.015360 .352057E-03 .162560E-03 .642288E-04 0.0 0.0 0.0 0.0 0.0 0.0 .296780E-02 .132052E-02 .537917E-03 0.0 0.0 0.0 0.0 0.0 0.0 .167402E-01 .787531E-02 .311194E-02 0.0 0.0 0.0 0.0 0.0 0.0 .626626E-01 .279776E-01 .117363E-01 0.0 0.0 0.0 0.0 0.0 0.0 .381806E-01 .226943E-01 .804164E-02 0.0 0.0 0.0 0.0 0.0 0.0 .235741E+00 .112163E+00 .474681E-01 0.0 0.0 0.0 0.0 0.0 0.0 .434542E+00 .246877E+00 .100139E+00 0.0 0.0 0.0 0.0 0.0 0.0 .336302E+00 .917251E-01 .352881E-01 0.0 0.0 0.0 0.0 0.0 0.0 .579846E-01 -.517705E+00 -.319717E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 9 578.77186 167.31679 59.938384 23.520380 9.4516036 3.6396557 1.3373112 0.4185349 0.130988 -.395919E-02 -.135725E-02 0.0 0.0 0.0 -.356614E-01 -.122403E-01 0.0 0.0 0.0 -.164631E+00 -.578854E-01 0.0 0.0 0.0 -.406206E+00 -.141739E+00 0.0 0.0 0.0 -.475100E+00 -.138268E+00 0.0 0.0 0.0 -.153300E+00 .224174E+00 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 1.0 * f-functions 4 3.639656 1.337311 0.418535 0.130988 0.116442 0.0 0.505667 0.0 0.0 0.597537 0.0 0.112968 ************************************************************************ /In.Pol.Sadlej.19s15p11d2f.11s9p6d1f. I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * In(2P): Generation of the PolIn.ano basis set: [19.15.9.2/11.9.7.3]. * * Initial uncontracted basis set of Huzinaga (18s14p8d) contracted to * * [18.14.8/10.8.4] and extended by one diffuse s, p, and d functions. * * (18.14.8) => [18.14.8/10.8.4] => [19.15.9/11.9.5] * * Extensions: s set 0.02159125, p set 0.01459141, d set 0.13046726 * * One d polarization function, one f-type polarization function * * (18.14.8) => [18.14.8/10.8.4] => [19.15.9/11.9.5] => * * [19.15.11.2/11.9.6.1] * * Polarization:d set .044770523, .01459141, f set .36362973, .13046726 * ************************************************************************ 49.0 * s-functions 19 864154.82 128973.10 29394.429 8422.8567 2817.5971 1058.2109 435.10738 191.24029 73.564875 33.116649 12.150972 6.1023102 2.7513031 1.2527203 .53775654 .44412019 .14236976 .055443139 .02159125 -.00031783 .00010278 -.00004499 .00001927 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00247515 .00079957 -.00035046 .00015014 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.01272089 .00415763 -.00182112 .00078017 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.04982773 .01656960 -.00729882 .00313005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.15007591 .05368991 -.02378527 .01021333 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.32237553 .13269880 -.06042546 .02608458 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.39907352 .23373813 -.11085345 .04827004 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.19596628 .12951090 -.06960343 .03109084 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.01686131 -.47564931 .34311150 -.16245721 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .00239552 -.61997508 .63671911 -.32944260 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00122916 -.11030133 -.41174592 .28468392 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .00106352 .02899565 -.82493513 .91698392 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 6398.0216 1521.4545 497.84603 192.47901 83.433587 38.445151 17.566057 8.3683426 3.9357036 1.9945022 .96097873 .44144957 .13736844 .044770523 .01459141 -.00251201 -.00114886 .00046951 0.0 0.0 0.0 0.0 0.0 0.0 -.02036406 -.00939882 .00384792 0.0 0.0 0.0 0.0 0.0 0.0 -.09522490 -.04557982 .01878697 0.0 0.0 0.0 0.0 0.0 0.0 -.26945587 -.13646304 .05687550 0.0 0.0 0.0 0.0 0.0 0.0 -.42486571 -.23466294 .09963042 0.0 0.0 0.0 0.0 0.0 0.0 -.30547782 -.10296530 .03614694 0.0 0.0 0.0 0.0 0.0 0.0 -.06227222 .38209570 -.22179655 0.0 0.0 0.0 0.0 0.0 0.0 -.00031113 .57629754 -.37901205 0.0 0.0 0.0 0.0 0.0 0.0 -.00071647 .17981478 .07830270 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 11 295.01722 88.344333 33.025486 13.570621 5.9036343 2.5227063 1.0134848 .36362973 .13046726 .044770523 .01459141 .01704557 -.00610595 0.0 0.0 0.0 0.0 .11110961 -.04081814 0.0 0.0 0.0 0.0 .33150618 -.12199741 0.0 0.0 0.0 0.0 .47294301 -.16591212 0.0 0.0 0.0 0.0 .26652987 .02474706 0.0 0.0 0.0 0.0 .03665293 .40642335 0.0 0.0 0.0 0.0 .0 .0 1.0 0.0 0.0 0.0 .0 .0 0.0 1.0 0.0 0.0 .0 .0 0.0 0.0 1.0 0.0 .0 .0 0.0 0.0 0.0 0.22533512 .0 .0 0.0 0.0 0.0 0.24804028 * f-functions 2 .36362973 .13046726 0.39362059 0.03767911 ************************************************************************ /Sn.Pol.Sadlej.19s15p12d.11s9p6d. A.J.Sadlej: Theor.Chim.Acta 81, 339, (1992); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Sn(3P): PolSn_f.ano basis set for nonrelativistic calculations of * * electric properties. Fully uncontracted initial Huzinaga's basis set * * (18.14.8) contracted to [18.14.8/10.8.4] and extended by s and p * * difuse functions to [19.15.8/11.9.4]. Polarization functions * * for the 5p: [19.15.12/11.9.6]. * * Extensions: added s 0.028737 * * added p 0.021061 * * added d 0.4415798, 0.1650588, 0.0589605, 0.021061 * ************************************************************************ 50.0 * s-functions 19 899821.66 134984.99 30894.687 8884.5899 2970.8316 1114.3989 457.49766 201.14673 76.951888 34.627033 12.709521 6.7445922 2.8589584 1.4649553 0.5482545 0.4970868 0.1612089 0.0680632 0.0287370 -.317128722713E-03 0.102707053856E-03 0.451466954863E-04 -.196039895147E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.245419672950E-02 0.793967771037E-03 0.349754013756E-03 -.151904364076E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.125307684494E-01 0.410120967423E-02 0.180337726306E-02 -.783221342940E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.490343905371E-01 0.163241139195E-01 0.722995229431E-02 -.314310621508E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.148332629611E+00 0.530848890503E-01 0.235920069248E-01 -.102703555200E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.320527916413E+00 0.131836294869E+00 0.604147923643E-01 -.264383542401E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.399973149121E+00 0.233583469782E+00 0.110866909271E+00 -.489545051238E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.198884380176E+00 0.132468916233E+00 0.724147530126E-01 -.327791568019E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.179062334149E-01 -.474513721180E+00 -.347464872887E+00 0.166951752487E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.288643820363E-02 -.621430129852E+00 -.634287327434E+00 0.333886970835E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.168146599275E-02 -.112118665534E+00 0.377808880950E+00 -.267673417661E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.143660976885E-02 0.297494369550E-01 0.820540059823E+00 -.893642705250E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 6555.3605 1572.5554 518.87112 201.79386 87.860501 40.765381 18.522327 8.9900952 4.3941855 2.1610510 1.0168061 0.4415798 0.1650588 0.0589605 0.0210610 0.257805134220E-02 -.118668693807E-02 -.494084432277E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.205340605582E-01 -.952739697695E-02 -.397020182081E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.947396214890E-01 -.456626123167E-01 -.191813287022E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.267280076121E+00 -.135991912686E+00 -.576840134245E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.421437846260E+00 -.234953401383E+00 -.101849688493E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.307771253194E+00 -.105129310798E+00 -.372880642736E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.666166660468E-01 0.375051542033E+00 0.222081664047E+00 0.0 0.0 0.0 0.0 0.0 0.0 -.155694219372E-02 0.565012290343E+00 0.384511467748E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.187961970713E-02 0.191602673034E+00 -.580272561915E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 12 313.59189 93.029929 34.699209 14.308712 6.2801124 2.7769449 1.1534475 0.4286993 0.4415798 0.1650588 0.0589605 0.0210610 -.168127584815E-01 0.629409573208E-02 0.0 0.0 0.0 0.0 -.111900519859E+00 0.428923536056E-01 0.0 0.0 0.0 0.0 -.333880939135E+00 0.128652576157E+00 0.0 0.0 0.0 0.0 -.472148090696E+00 0.171816632672E+00 0.0 0.0 0.0 0.0 -.261834284041E+00 -.260331725529E-01 0.0 0.0 0.0 0.0 -.367673188662E-01 -.403861241566E+00 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.12570375 0.0 0.0 0.0 0.0 0.0 1.15578254 0.0 0.0 0.0 0.0 0.0 0.0 0.19419998 0.0 0.0 0.0 0.0 0.0 0.12240506 ************************************************************************ /Sb.Pol.Sadlej.19s15p12d.11s9p6d. A.J.Sadlej ??? to be published ?? ************************************************************************ * Sb(4S): Generation of the PolSb.ano basis set [19.15.12/11.9.6] * * Initial basis set of Huzinaga (18s14p8d) contracted to [10.8.4] * * and extended by one diffuse s and one diffuse p functions, two * * d-type polarization CGTOs added * * (18.14.8) => [18.14.8/10.8.4] => [19.15.8/11.9.4] => * * [19.15.12/11.9.6] * * s extension: 0.033960 * * p extension: 0.025543 * * d extension: 0.4623662 0.1851735 0.0687746 0.0255430 * ************************************************************************ 51.0 * s-functions 19 937375.11 141220.76 32433.012 9334.5594 3122.3022 1169.7278 479.56797 210.71500 80.254076 36.187742 13.164129 6.8895312 2.7977351 1.4606731 0.6514449 0.4579382 0.1806266 0.0783207 0.0339600 -.316250112660E-03 -.102578009159E-03 -.452910451621E-04 -.199295059281E-04 0.618750833881E-05 0.0 0.0 0.0 0.0 0.0 0.0 -.243065151589E-02 -.787341977499E-03 -.348339875774E-03 -.153267045993E-03 0.618750833881E-05 0.0 0.0 0.0 0.0 0.0 0.0 -.123809354708E-01 -.405850998151E-02 -.179266121969E-02 -.789088057168E-03 0.245040797385E-03 0.0 0.0 0.0 0.0 0.0 0.0 -.484524893854E-01 -.161442931551E-01 -.718061905265E-02 -.316191847603E-02 0.981316151677E-03 0.0 0.0 0.0 0.0 0.0 0.0 -.146890888585E+00 -.526206839289E-01 -.234930575004E-01 -.103682044414E-01 0.322211146259E-02 0.0 0.0 0.0 0.0 0.0 0.0 -.319244458342E+00 -.131185630090E+00 -.603529575128E-01 -.267424224360E-01 0.830566416795E-02 0.0 0.0 0.0 0.0 0.0 0.0 -.400710392905E+00 -.233880619586E+00 -.111567423320E+00 -.499945836680E-01 0.155953196413E-01 0.0 0.0 0.0 0.0 0.0 0.0 -.201227652480E+00 -.134040116158E+00 -.733613458986E-01 -.334858375007E-01 0.104084040351E-01 0.0 0.0 0.0 0.0 0.0 0.0 -.183860801859E-01 0.473487692105E+00 0.348706514468E+00 0.169491675213E+00 -.534132865563E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.304234650042E-02 0.622574396806E+00 0.639528045210E+00 0.343607357316E+00 -.111305993478E+00 0.0 0.0 0.0 0.0 0.0 0.0 -.171347867372E-02 0.112880301770E+00 -.408638282582E+00 -.305270595919E+00 0.106948352173E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.143697831009E-02 -.312485640849E-01 -.818062342522E+00 -.909467950758E+00 0.333348990888E+00 0.0 0.0 0.0 0.0 0.0 0.0 -.104295020347E-02 0.167244692841E-01 -.132910106728E+00 0.261564193789E+00 -.132957452835E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 6754.9329 1629.8164 541.11515 211.37093 92.398824 43.035643 19.780810 9.6201993 4.7016732 2.3339768 1.0999764 0.4623662 0.1851735 0.0687746 0.0255430 -.262205205233E-02 -.121313124235E-02 0.513855971350E-03 -.132769121303E-03 0.0 0.0 0.0 0.0 0.0 -.206143363036E-01 -.962379916717E-02 0.408199602705E-02 -.105396887777E-02 0.0 0.0 0.0 0.0 0.0 -.942772182724E-01 -.456750654518E-01 0.195214086669E-01 -.505160630908E-02 0.0 0.0 0.0 0.0 0.0 -.265159066473E+00 -.135807717026E+00 0.586616895837E-01 -.151840982311E-01 0.0 0.0 0.0 0.0 0.0 -.419034478877E+00 -.234522277031E+00 0.103423760934E+00 -.269217117077E-01 0.0 0.0 0.0 0.0 0.0 -.309505375358E+00 -.110858805183E+00 0.409752088946E-01 -.101937350674E-01 0.0 0.0 0.0 0.0 0.0 -.688356818566E-01 0.364049472335E+00 -.220903357834E+00 0.598905449225E-01 0.0 0.0 0.0 0.0 0.0 0.761683575317E-03 0.571301307444E+00 -.220903357834E+00 0.111294145145E+00 0.0 0.0 0.0 0.0 0.0 -.155667884788E-02 0.198113643248E+00 0.484394026099E-01 -.294662669828E-01 0.0 0.0 0.0 0.0 0.0 0.868928719806E-03 0.112214580890E-01 0.594931008896E+00 -.201065197685E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 12 331.88981 98.366642 36.798758 15.340436 6.8381205 3.0608489 1.2951671 0.4932548 0.4623662 0.1851735 0.0687746 0.0255430 0.165619998733E-01 -.642954566199E-02 0.0 0.0 0.0 0.0 0.111138418866E+00 -.441662192099E-01 0.0 0.0 0.0 0.0 0.330829925446E+00 -.132362737688E+00 0.0 0.0 0.0 0.0 0.466502253609E+00 -.176407758930E+00 0.0 0.0 0.0 0.0 0.265761160975E+00 0.194810872053E-01 0.0 0.0 0.0 0.0 0.408650064539E-01 0.405430958281E+00 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.14076334 0.0 0.0 0.0 0.0 0.0 0.81810126 0.0 0.0 0.0 0.0 0.0 0.0 0.11424368 0.0 0.0 0.0 0.0 0.0 0.07080758 ************************************************************************ /Te.Pol.Sadlej.19s15p12d.11s9p6d. A.J.Sadlej: Theor.Chim.Acta 81, 339, (1992); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Te(3P): Generation of the PolTe.ano basis set [19.15.12/11.9.6] * * Initial basis set of Huzinaga (18.14.8) contracted, augmented * * with diffuse and polarization functions * * (18.14.8) => [18.14.8/10.8.4] => [19.15.8/11.9.4] =>[19.15.12/11.9.6]* * s extension: 0.0376979 * * p extension: 0.0297069 * * d polarization: 0.5195231 0.2167987 0.0802522 0.0297069 * ************************************************************************ 52.0 * s-functions 19 978822.88 147828.00 34015.467 9798.9016 3276.8736 1226.4017 502.27506 220.57164 83.669102 37.810205 13.574922 7.2966932 2.8917326 1.6043893 0.7881579 0.5553914 0.2212502 0.0913273 0.0376979 -.314261897749E-03 0.102080681473E-03 0.452556800901E-04 -.201661027023E-04 -.658691305788E-05 0.0 0.0 0.0 0.0 0.0 0.0 -.240698417933E-02 0.780645529434E-03 0.346901971197E-03 -.154565488317E-03 -.504672907220E-04 0.0 0.0 0.0 0.0 0.0 0.0 -.122363605455E-01 0.401702141856E-02 0.178129600795E-02 -.794019689497E-03 -.259414847858E-03 0.0 0.0 0.0 0.0 0.0 0.0 -.478978110641E-01 0.159735289094E-01 0.713723049793E-02 -.318257620400E-02 -.103908700270E-02 0.0 0.0 0.0 0.0 0.0 0.0 -.145586149723E+00 0.522005893857E-01 0.233901467549E-01 -.104538585484E-01 -.341810900174E-02 0.0 0.0 0.0 0.0 0.0 0.0 -.317867998191E+00 0.130520632484E+00 0.603423358030E-01 -.270772165188E-01 -.884692776995E-02 0.0 0.0 0.0 0.0 0.0 0.0 -.401372274983E+00 0.234064966571E+00 0.111959524715E+00 -.508169459249E-01 -.166820695910E-01 0.0 0.0 0.0 0.0 0.0 0.0 -.203535179729E+00 0.135752132158E+00 0.749639147618E-01 -.346583839141E-01 -.113310819202E-01 0.0 0.0 0.0 0.0 0.0 0.0 -.189369467016E-01 -.472134228099E+00 -.351379718734E+00 0.173185771149E+00 0.574457757492E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.327273836159E-02 -.623611096807E+00 -.639428520274E+00 0.348973916713E+00 0.119211448638E+00 0.0 0.0 0.0 0.0 0.0 0.0 -.195918786948E-02 -.117267127847E+00 0.412250126142E+00 -.317964973035E+00 -.118326939725E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.170448295753E-02 0.368231802203E-01 0.805562074691E+00 -.905139684052E+00 -.350057394654E+00 0.0 0.0 0.0 0.0 0.0 0.0 -.140902535778E-02 -.222932280194E-01 0.158308736452E+00 0.240747221758E+00 0.131285125316E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 7003.1556 1694.6925 564.80973 220.99327 96.942841 45.224205 21.038604 10.214355 4.9427469 2.4813817 1.1921537 0.5195231 0.2167987 0.0802522 0.0297069 0.264125025488E-02 -.122793978630E-02 -.528490705947E-03 -.146558399784E-03 0.0 0.0 0.0 0.0 0.0 0.205838840217E-01 -.966650422236E-02 -.416784331011E-02 -.115597842194E-02 0.0 0.0 0.0 0.0 0.0 0.938953575300E-01 -.457081291258E-01 -.198513612321E-01 -.551332890667E-02 0.0 0.0 0.0 0.0 0.0 0.263690734292E+00 -.135945803202E+00 -.597197515051E-01 -.166135320254E-01 0.0 0.0 0.0 0.0 0.0 0.417188557273E+00 -.234271967477E+00 -.104972460693E+00 -.293074535790E-01 0.0 0.0 0.0 0.0 0.0 0.311260580678E+00 -.116061147880E+00 -.444015880709E-01 -.120141632488E-01 0.0 0.0 0.0 0.0 0.0 0.694651763723E-01 0.356694838822E+00 0.221357422768E+00 0.650100488112E-01 0.0 0.0 0.0 0.0 0.0 0.770788346152E-03 0.579695865901E+00 0.407893916527E+00 0.122904606671E+00 0.0 0.0 0.0 0.0 0.0 0.723450572305E-03 0.201187623168E+00 -.515134657532E-01 -.322249853341E-01 0.0 0.0 0.0 0.0 0.0 -.410894318709E-03 0.894526942413E-02 -.600909988827E+00 -.225511823387E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 12 347.73554 103.87251 39.238498 16.482706 7.3994044 3.3493018 1.4435871 0.5601709 0.5195231 0.2167987 0.0802522 0.0297069 -.165244581344E-01 0.664106989473E-02 0.0 0.0 0.0 0.0 -.109369433909E+00 0.450176361479E-01 0.0 0.0 0.0 0.0 -.324942925753E+00 0.134717059075E+00 0.0 0.0 0.0 0.0 -.464545753716E+00 0.182690901413E+00 0.0 0.0 0.0 0.0 -.270761958550E+00 -.146524724252E-01 0.0 0.0 0.0 0.0 -.436633758481E-01 -.405105099826E+00 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.21683321 0.0 0.0 0.0 0.0 0.0 1.11167035 0.0 0.0 0.0 0.0 0.0 0.0 0.14811973 0.0 0.0 0.0 0.0 0.0 0.07900567 ************************************************************************ /I.Pol.Sadlej.19s15p12d.11s9p6d. A.J.Sadlej: Theor.Chim.Acta 81, 339, (1992); I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * I(2P): PolI.ano basis set: [19.15.12/11.9.6] * * Initial basis set of Huzinaga (18s14p8d) contracted to * * [18.14.8/10.8.4], extended by diffuse s and p functions and two * * d-type polarization functions (4/2). * * (18.14.8)=>[18.14.8/10.8.4]=>[19.15.8/11.9.4]=>[19.15.12/11.9.6] * * Extensions s set: 0.0439022 * * p set: 0.0338511 * * d set: 0.5744092 0.2465331 0.0913532 0.0338511 * ************************************************************************ 53.0 * s-functions 19 1024924.8 154843.13 35646.336 10272.630 3434.4769 1284.4313 525.64189 230.74127 87.255217 39.494464 14.254520 7.6466089 3.0500598 1.7326181 0.8768236 0.6349930 0.2564976 0.1061169 0.0439022 -0.00031118 0.00010122 -0.00004506 -0.00002032 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00238221 0.00077359 -0.00034513 -0.00015561 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01210281 0.00397844 -0.00177155 -0.00079925 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.04739060 0.01582005 -0.00709608 -0.00320172 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.14435743 0.05179791 -0.02330841 -0.01054500 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.31644813 0.12988123 -0.06026248 -0.02735836 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.40189881 0.23403125 -0.11246508 -0.05169914 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.20585807 0.13785895 -0.07617242 -0.03557539 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01951782 -0.47045901 0.35156807 0.17534971 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00351047 -0.62441437 0.64497587 0.35783738 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00215029 -0.11868336 -0.41409944 -0.32857995 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00190772 0.03771191 -0.80842908 -0.92020796 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 7299.0410 1767.8671 590.09433 231.49387 101.73176 47.569119 22.275404 10.840897 5.2379498 2.5466334 1.2106848 0.5744092 0.2465331 0.0913532 0.0338511 -0.00263160 0.00122943 -0.00053731 0.0 0.0 0.0 0.0 0.0 0.0 -0.02049290 0.00967513 -0.00423404 0.0 0.0 0.0 0.0 0.0 0.0 -0.09320765 0.04559425 -0.02011251 0.0 0.0 0.0 0.0 0.0 0.0 -0.26164005 0.13563201 -0.06047759 0.0 0.0 0.0 0.0 0.0 0.0 -0.41589014 0.23459799 -0.10688222 0.0 0.0 0.0 0.0 0.0 0.0 -0.31280803 0.12013471 -0.04680618 0.0 0.0 0.0 0.0 0.0 0.0 -0.07148205 -0.34968279 0.22051940 0.0 0.0 0.0 0.0 0.0 0.0 -0.00109457 -0.58377259 0.42141827 0.0 0.0 0.0 0.0 0.0 0.0 -0.00063421 -0.20605727 -0.06342415 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 12 370.37639 109.71047 41.199216 17.284607 7.8154415 3.7428153 1.6595878 0.6526591 0.5744092 0.2465331 0.0913532 0.0338511 -0.01607946 -0.00666735 0.0 0.0 0.0 0.0 -0.10913624 -0.04619323 0.0 0.0 0.0 0.0 -0.32775937 -0.14056211 0.0 0.0 0.0 0.0 -0.46585255 -0.18655354 0.0 0.0 0.0 0.0 -0.26398974 0.01086624 0.0 0.0 0.0 0.0 -0.04389226 0.38319566 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02492055 0.0 0.0 0.0 0.0 0.0 0.10720779 0.0 0.0 0.0 0.0 0.0 0.0 0.13669983 0.0 0.0 0.0 0.0 0.0 0.05428880 ************************************************************************ /Xe.Pol.Sadlej.19s15p12d.11s9p6d. P.Neogrady,A.J.Sadlej: unpublished ************************************************************************ * Xe(1S) Generation of the PolXe.ano set for non-relativistic * * calculations. Contraction and extension of the initial b.s. of * * Huzinaga + d-polarization functions * * (18.14.8)=> [18.14.8/10.8.4] => [19.15.8/11.9.4] => [19.15.12/11.9.6]* * s set: 4*(10)+(1)+(1)+(1)+(1)+(1)+(1) * * p set: 3*(7)+(1)+(1)+(1)+(1)+(1) * * d set 2*(5)+(1)+1)+(1) * * Extensions: s-subset: 0.04884307, p-subset: 0.03995875 * * Pol. CGTOs: (0.65720570,0.28255665),(0.10625728,0.03995875) * ************************************************************************ 54.0 * s-functions 19 1080173.5 162835.67 37428.399 10777.289 3601.5753 1346.6598 551.10858 241.86480 91.325391 41.392977 15.049722 8.0944696 3.1332780 1.8320974 1.0295060 0.65544337 0.27648911 0.11620919 0.04884307 0.00030568 0.00009955 0.00004449 0.00002029 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00234728 0.00076323 0.00034182 0.00015586 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01194638 0.00393156 0.00175761 0.00080200 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.04683544 0.01565101 0.00704667 0.00321544 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.14291919 0.05130202 0.02317725 0.01060571 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.31435557 0.12894314 0.06003615 0.02756412 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.40218549 0.23341525 0.11262175 0.05237434 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.20915788 0.14140784 0.07817977 0.03691978 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.02032613 -0.46497409 -0.34837022 -0.17581294 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00373973 -0.62805471 -0.65208532 -0.36680304 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00230940 -0.12134574 0.39864676 0.32296649 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00202614 0.03761852 0.82272879 0.94227582 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 15 7722.6419 1863.7296 620.16531 243.19877 106.94445 49.996923 23.422783 11.476840 5.6212475 2.8529748 1.4113791 0.65720570 0.28255665 0.10625728 0.03995875 0.00255777 0.00120082 0.00053250 0.0 0.0 0.0 0.0 0.0 0.0 0.02010553 0.00953603 0.00423682 0.0 0.0 0.0 0.0 0.0 0.0 0.09202085 0.04522708 0.02024268 0.0 0.0 0.0 0.0 0.0 0.0 0.25909974 0.13490403 0.06109776 0.0 0.0 0.0 0.0 0.0 0.0 0.41494917 0.23532539 0.10875738 0.0 0.0 0.0 0.0 0.0 0.0 0.31600011 0.12384391 0.04967487 0.0 0.0 0.0 0.0 0.0 0.0 0.07306471 -0.34597654 -0.22377499 0.0 0.0 0.0 0.0 0.0 0.0 0.00115292 -0.58087432 -0.42457588 0.0 0.0 0.0 0.0 0.0 0.0 0.00064145 -0.21081908 0.03957228 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 12 386.95343 115.11053 42.788733 17.582628 7.6469662 3.7658966 1.8091726 0.74649788 0.65720570 0.28255665 0.10625728 0.03995875 0.01600466 0.00681572 0.0 0.0 0. 0. 0.10948142 0.04760135 0.0 0.0 0. 0. 0.33767258 0.14889757 0.0 0.0 0. 0. 0.48366424 0.19646570 0.0 0.0 0. 0. 0.25057415 -0.04767267 0.0 0.0 0. 0. 0.02527858 -0.38314156 0.0 0.0 0. 0. 0.0 0.0 1.0 0.0 0. 0. 0.0 0.0 0.0 1.0 0. 0. 0.0 0.0 0.0 0.0 0.24618474 0.0 0.0 0.0 0.0 0.0 1.16112884 0.0 0.0 0.0 0.0 0.0 0. 0.11565571 0.0 0.0 0.0 0.0 0. 0.00813271 ************************************************************************ /Cs.Pol.Sadlej.23s18p12d.13s11p6d. V.Kello,A.J.Sadlej,K.Faegri: Phys.Rev.A 47, 1715 (1993) ************************************************************************ * Polarized set [23.18.12/13.11.6] generated from * * the optimized set by K.Faegri * ************************************************************************ 55.0 * s-functions 23 18018184.2 2698241.36 614059.535 173927.900 56739.0823 20481.2015 7986.41301 3310.82122 1442.31016 654.023073 304.041333 132.350219 67.0303504 33.4646400 14.5687259 7.45885112 3.00149096 1.46108301 0.40220942 0.17558056 0.045835 0.02000918 0.008735 .0000095 .0000031 .0000014 .0000006 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0000742 .0000242 .0000108 .0000050 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0003899 .0001270 .0000569 .0000263 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0016436 .0005365 .0002412 .0001110 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0059508 .0019481 .0008738 .0004037 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0190547 .0063170 .0028483 .0013107 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0542435 .0184331 .0083060 .0038459 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1336290 .0483827 .0221161 .0101930 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .2656230 .1091490 .0505090 .0235707 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3640940 .1953980 .0951118 .0442621 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .2567770 .1940590 .0999397 .0484061 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0495960 -.1551270 -.0955312 -.0498842 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0052829 -.5890030 -.5262350 -.2746710 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0026695 -.3975610 -.4316290 -.2680470 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 18 29904.6875 7084.51730 2299.17674 877.155521 370.647956 167.623191 79.4584394 38.6167425 18.5150602 9.13909091 4.12932541 1.92919385 0.81186955 0.34691639 0.13384182 0.0516367 0.0199217 0.0076859 .0002629 .0001237 .0000554 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0023094 .0010869 .0004897 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0128515 .0061257 .0027508 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0524708 .0255040 .0115695 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1584140 .0808138 .0367754 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3290640 .1790040 .0833939 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3952490 .2253370 .1042230 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .2019670 -.0359436 -.0352855 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0263204 -.5163140 -.3594610 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0003529 -.4779590 -.3233330 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 12 638.157487 191.608245 72.4880688 30.3421410 13.2388635 5.62250176 2.37308659 0.91618110 0.34691639 0.13384182 0.0199217 0.0076859 .0063024 -.0027418 0.0 0.0 0.0 0.0 .0493660 -.0218169 0.0 0.0 0.0 0.0 .1943270 -.0874022 0.0 0.0 0.0 0.0 .4127360 -.1857490 0.0 0.0 0.0 0.0 .4282000 -.1403770 0.0 0.0 0.0 0.0 .1339230 .2886260 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 .116830 .0 0.0 0.0 0.0 0.0 .098540 .0 0.0 0.0 0.0 0.0 .0 .519964 0.0 0.0 0.0 0.0 .0 .314661 ************************************************************************ /Ba.Pol.Sadlej.20s18p12d.13s11p6d. A.J.Sadlej,M.Urban,O.Gropen: Phys.Rev.A 44, 5547 (1991) ************************************************************************ 56.0 * s-functions 20 4023452.7 588655.39 130630.90 36046.818 11383.719 3964.9164 1506.6051 621.66731 273.59188 100.65637 45.986408 17.845446 9.2091260 3.4706644 1.7426903 0.4753974 0.2321992 0.0419626 0.0186959 0.0083297 .0000655 .0000213 -.0000096 .0000045 -.0000017 .0000005 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0005276 .0001725 -.0000777 .0000362 -.0000141 .0000039 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0028624 .0009325 -.0004206 .0001959 -.0000763 .0000210 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0123702 .0040908 -.0018434 .0008590 -.0003348 .0000922 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0453122 .0151697 -.0068756 .0032045 -.0012474 .0003439 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1361516 .0489557 -.0223054 .0104211 -.0040660 .0011198 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3023814 .1231205 -.0575641 .0269981 -.0105171 .0029013 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3995965 .2278842 -.1109000 .0526161 -.0206256 .0056780 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .2268646 .1564883 -.0850788 .0411155 -.0160245 .0044417 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0254847 -.4422338 .3285001 -.1697256 .0671986 -.0186460 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0056342 -.6377540 .6759207 -.3880911 .1594596 -.0440569 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0030536 -.1251891 -.3064208 .2479866 -.1130096 .0310963 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0020300 .0226940 -.9155011 1.0602535 -.4975576 .1424900 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 18 28892.302 6785.5162 2171.2647 816.41518 341.48263 153.45515 72.256241 34.442140 16.633390 8.2114563 3.6099315 1.6403744 0.5214400 0.1971564 0.0745448 0.0281854 0.0106569 0.0040294 .0002990 .0001412 .0000639 .0000228 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0026769 .0012673 .0005794 .0002058 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0152544 .0073067 .0033158 .0011863 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0627421 .0307980 .0141900 .0050475 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1850472 .0955525 .0439894 .0157990 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3609715 .2004168 .0953204 .0340014 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3846312 .2115036 .0965355 .0351539 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1556791 -.1351923 -.0919182 -.0370220 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0105220 -.5797888 -.4316613 -.1650434 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0015889 -.3826796 -.1871747 -.0706546 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0008241 -.0471112 .6320308 .3549188 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 12 1593.6145 475.17976 176.25795 69.726958 28.334315 11.715961 4.1095155 1.4577485 0.521440 0.197156 0.028185 0.010657 .0009779 .0004571 0.0 0.0 0.0 0.0 .0095014 .0041017 0.0 0.0 0.0 0.0 .0554375 .0258457 0.0 0.0 0.0 0.0 .2181203 .0983728 0.0 0.0 0.0 0.0 .4622917 .2204562 0.0 0.0 0.0 0.0 .4127113 .0630317 0.0 0.0 0.0 0.0 0.0 0.0 .0718828 -.5804262 0.0 0.0 0.0 0.0 -.0060676 -.5343566 0.0 0.0 0.0 0.0 0.0 0.0 .092834 0.0 0.0 0.0 0.0 0.0 .117325 0.0 0.0 0.0 0.0 0.0 0.0 .453529 0.0 0.0 0.0 0.0 0.0 .113284 ************************************************************************ /Au.Pol.Sadlej.21s17p11d9f.13s11p7d4f. P.Neogrady,V.Kello,M.Urban,A.J.Sadlej: Theor.Chim.Acta, 93, 101 (1996) ************************************************************************ * Au(2S). [21.17.11.9/13.11.7.4] PolAu basis set * * Extensions: s set added: 0.3143090, 0.0107830 * * p set added: 0.0755070, 0.0285350, 0.0107830 * * d set added: 0.1111246 * * f set added: 4.9448522, 1.3681377, 0.3899109, * * 0.1111246 * * Contractions: s subset: 21->13/5+1+1+1+1+1+1+1+1+1 = [21/13] * * p subset: 17->10/4+1+1+1+1+1+1+1 = [17/11] * * d subset: 11-> 7/3+1+1+1+1 = [11/ 7] * * f subset: 9-> 3/1+2/1+2/1+2/1 = [ 9/ 4] * ************************************************************************ 79.0 * s-functions 21 9424086.3 1375442.2 306690.80 84491.492 26543.620 9304.6797 3564.1327 1445.9715 603.64506 204.91458 94.866768 35.234607 19.540386 7.2801752 3.8905484 1.2522517 0.5531111 0.3143090 0.0755071 0.0285347 0.0107835 .0000537 -.0000178 -.0000085 -.0000042 .0000018 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0004322 -.0001447 -.0000685 -.0000340 .0000143 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0023297 -.0007721 -.0003671 -.0001821 .0000766 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0102003 -.0034565 -.0016357 -.0008134 .0003417 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0376640 -.0127533 -.0060953 -.0030244 .0012733 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1134110 -.0414511 -.0197943 -.0098757 .0041498 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .2657618 -.1060533 -.0522321 -.0260599 .0109966 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .4121903 -.2279979 -.1156615 -.0587150 .0247376 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .2793042 -.1946214 -.1121897 -.0576172 .0246215 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0308444 .4530458 .3770000 .2104062 -.0917269 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0071454 .6397221 .7099466 .4569177 -.2024194 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0038141 .1240073 -.4991837 -.5463992 .2659279 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.0026593 -.0361427 -.7958021 -.9454262 .5149869 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 72158.456 16873.054 5336.5550 1970.9859 806.33572 355.52526 165.79167 80.216366 38.790536 19.337199 8.6522832 4.0697338 1.3807124 0.5097264 0.0755071 0.0285347 0.0107835 .0002096 .0001058 .0000518 .0000205 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0019156 .0009640 .0004773 .0001856 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0113928 .0058233 .0028626 .0011308 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0503094 .0261829 .0130615 .0050900 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1621994 .0891964 .0445905 .0176942 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .3475775 .2051116 .1059343 .0414006 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .4030827 .2469651 .1250347 .0509081 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .1804524 -.1089125 -.0921319 -.0441752 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0168200 -.6068369 -.5147861 -.2167580 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0002351 -.3810263 -.1546511 -.0671985 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 11 4726.8080 1329.0893 464.65094 180.03014 74.171925 31.616362 12.357104 4.9448522 1.3681377 0.3899109 0.1111246 .0005232 .0002784 -.0000810 0.0 0.0 0.0 0.0 .0062279 .0031336 -.0009613 0.0 0.0 0.0 0.0 .0441568 .0234954 -.0069768 0.0 0.0 0.0 0.0 .1963176 .1023247 -.0313694 0.0 0.0 0.0 0.0 .4517318 .2490388 -.0740675 0.0 0.0 0.0 0.0 .4290563 .1006551 -.0261785 0.0 0.0 0.0 0.0 .0887405 -.5397306 .2226998 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * f-functions 9 164.57891 54.510867 20.887159 8.0698463 2.8511552 4.9448522 1.3681377 0.3899109 0.1111246 .0196780 0.0 0.0 0.0 .1244727 0.0 0.0 0.0 .3587654 0.0 0.0 0.0 0.0 .5055694 0.0 0.0 0.0 .3045673 0.0 0.0 0.0 0.0 -0.049471 0.0 0.0 0.0 0.499780 0.0 0.0 0.0 0.0 0.869717 0.0 0.0 0.0 0.260172 ************************************************************************ /Hg.Pol.Sadlej.21s17p11d9f.13s11p7d4f. V.Kello,A.J.Sadlej: Theor.Chim.Acta, 91, 353 (1995) ************************************************************************ 80.0 * s-functions 21 9499889.7 1408581.5 312242.17 84765.340 26389.035 9166.1112 3481.7789 1416.5063 600.08268 207.37130 96.896340 34.782672 18.868997 8.0205980 4.2275907 1.3057630 0.6047389 0.352824 0.1009094 0.0368773 0.013477 .544068E-04 .180660E-04 -.858550E-05 .427650E-05 .182804E-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .431678E-03 .144664E-03 -.685723E-04 .341933E-04 .146011E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .237557E-02 .787865E-03 -.374959E-03 .186705E-03 .798449E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .105822E-01 .358849E-02 -.170148E-02 .849047E-03 .362441E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .393660E-01 .133519E-01 -.638777E-02 .318234E-02 .136188E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .119646E+00 .438925E-01 -.210165E-01 .105226E-01 .449214E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .277612E+00 .111908E+00 -.552418E-01 .276876E-01 .118800E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .410425E+00 .232370E+00 -.118550E+00 .604438E-01 .258655E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .262989E+00 .180582E+00 -.104842E+00 .541404E-01 .235870E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .282275E-01 -.462404E+00 .387786E+00 -.218143E+00 -.969058E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.644496E-02 -.631415E+00 .700840E+00 -.452289E+00 -.203380E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .345368E-02 -.128594E+00 -.594128E+00 .648895E+00 .321810E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.270562E-02 .480440E-01 -.720429E+00 .898645E+00 .512274E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 73262.682 17078.800 5354.1727 1958.8228 795.90756 349.12051 161.87452 77.508827 37.749779 18.864161 8.5572345 4.0781769 1.4423865 0.5445733 0.100909 0.036877 0.013477 .213606E-03 .107874E-03 .530885E-04 -.214023E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .197154E-02 .994940E-03 .494571E-03 -.196499E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .119448E-01 .611289E-02 .301967E-02 -.121709E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .533276E-01 .278647E-01 .139599E-01 -.556007E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .171561E+00 .947124E-01 .476169E-01 -.192827E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .361076E+00 .214952E+00 .111629E+00 -.446124E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .400525E+00 .240912E+00 .121840E+00 -.506016E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .161760E+00 -.155144E+00 -.125461E+00 .597057E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .109387E-01 -.620042E+00 -.532576E+00 .229804E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .943887E-03 -.340415E+00 -.887320E-01 .351531E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 11 4796.6911 1359.1414 473.28686 182.46073 75.149950 32.185264 12.670732 5.1390016 1.4813481 0.4452387 0.133822 .533220E-03 .285793E-03 -.882410E-04 0.0 0.0 0.0 0.0 .630278E-02 .319309E-02 -.103598E-02 0.0 0.0 0.0 0.0 .452773E-01 .242592E-01 -.764302E-02 0.0 0.0 0.0 0.0 .198704E+00 .105815E+00 -.343397E-01 0.0 0.0 0.0 0.0 .455402E+00 .252729E+00 -.797240E-01 0.0 0.0 0.0 0.0 .421461E+00 .923948E-01 -.242524E-01 0.0 0.0 0.0 0.0 .858264E-01 -.544313E+00 .238742E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * f-functions 9 165.05605 54.797342 21.145428 8.2595480 2.9666792 5.1390016 1.4813481 0.4452387 0.133822 .212856E-01 0.0 0.0 0.0 .131610E+00 0.0 0.0 0.0 .366964E+00 0.0 0.0 0.0 .0 .501235E+00 0.0 0.0 .0 .288736E+00 0.0 0.0 0.0 0.0 -.050237 0.0 0.0 0.0 .492730 0.0 0.0 0.0 0.0 0.791640 0.0 0.0 0.0 0.187679 ************************************************************************ /Tl.Pol.Sadlej.20s17p13d7f.13s11p8d3f. I.Cernusak,V.Kello,A.J.Sadlej: Coll.Czech.Chem.Commun. 68, 211 (2003) ************************************************************************ * Tl(2P): Generation of the PolTl.ano basis set: [20.17.13.7/13.11.8.3]* * Initial set of Gropen contracted abd extended by one s, p, and d * * diffuse functions * * (19.16.10.5) => [19.16.10.5/12.10.6.2] => [20.17.11.5/13.11.7.2] * * Extensions: s set: .01985222, p set: .01452869, d set: .17369890 * * One polarization d function, one polariuzation f function * * (19.16.10.5) => [19.16.10.5/12.10.6.2] => [20.17.11.5/13.11.7.2] => * * [20.17.13.7/13.11.8.3] * * Polarization: d set .046958149, .01452869 f set: .55078308, .17369890* ************************************************************************ 81.0 * s-functions 20 10412005. 1542250.8 342137.56 93746.789 29520.329 10322.653 3932.1581 1600.8010 677.84839 233.56123 108.17799 34.731466 20.025449 8.0817193 4.0941789 1.5419007 .72547769 .13884241 .052500756 .01985222 -.00005006 .00001665 .00000793 -.00000396 .00000172 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00039801 .00013325 .00006321 -.00003161 .00001370 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00217945 .00072471 .00034569 -.00017286 .00007503 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00953993 .00322710 .00153022 -.00076566 .00033176 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.03520089 .01195675 .00573455 -.00286992 .00124640 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.10755554 .03903609 .01866187 -.00936231 .00405701 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.25653021 .10220406 .05048368 -.02542278 .01106656 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.40258862 .21638446 .10943985 -.05575667 .02421941 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.29762194 .21276525 .12230028 -.06364781 .02804059 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.04304873 -.36404718 -.30022164 .16905581 -.07605202 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .01051053 -.70892925 -.75345183 .47586850 -.21712128 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00670443 -.17816930 .53269467 -.60050043 .30616034 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 80462.178 18807.773 5938.0019 2187.0575 893.94009 394.13457 183.27376 87.775530 42.670520 21.310751 9.6569177 4.6563983 1.7264800 .69886614 .15177337 .046958149 .01452869 -.00018973 -.00009598 -.00004741 .00001943 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00173621 -.00087734 -.00043820 .00017808 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.01041960 -.00533657 -.00264538 .00108456 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.04650887 -.02426780 -.01220818 .00497160 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.15207428 -.08355065 -.04209939 .01733062 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.33517260 -.19784592 -.10295286 .04214232 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.41134830 -.25406654 -.13036003 .05452079 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.19737465 .07748761 .07293467 -.03597038 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.01813603 .59484212 .50655660 -.22675331 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.00129960 .40663329 .20143645 -.08579449 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 .0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 13 5276.6386 1494.0667 518.94180 199.82636 82.507943 35.615962 14.128155 5.8207067 1.7464820 .55078308 .17369890 .046958149 .01452869 -.00045693 -.00024690 .00008105 0.0 0.0 0.0 0.0 0.0 -.00550153 -.00280367 .00095643 0.0 0.0 0.0 0.0 0.0 -.04022732 -.02167844 .00723619 0.0 0.0 0.0 0.0 0.0 -.18256846 -.09776254 .03340082 0.0 0.0 0.0 0.0 0.0 -.43543074 -.24415269 .08187059 0.0 0.0 0.0 0.0 0.0 -.44219708 -.12774999 .03783098 0.0 0.0 0.0 0.0 0.0 -.10754049 .49263700 -.22837353 0.0 0.0 0.0 0.0 0.0 .0 .0 .0 1.0 0.0 0.0 0.0 0.0 .0 .0 .0 0.0 1.0 0.0 0.0 0.0 .0 .0 .0 0.0 0.0 1.0 0.0 0.0 .0 .0 .0 0.0 0.0 0.0 1.0 0.0 .0 .0 .0 0.0 0.0 0.0 0.0 0.24100217 .0 .0 .0 0.0 0.0 0.0 0.0 0.26130868 * f-functions 7 163.56065 54.324579 21.085377 8.3282789 3.0449131 .55078308 .17369890 .02359288 .0 0.0 .14198543 .0 0.0 .37873496 .0 0.0 .0 .49431752 0.0 .0 .26856714 0.0 .0 .0 .75307769 .0 .0 .16950297 ************************************************************************ /Pb.Pol.Sadlej.20s17p14d5f.13s11p8d2f. V.Kello,A.J.Sadlej: Theor.Chim.Acta 83, 351 (1992) ************************************************************************ * Pb(3P): Generation of the PolPb.ano basis set [20.17.14.5/13.11.8.2] * * Initial uncontracted basis set of Huzinaga contracted and extended * * by diffuse (s,p) and d-type polarization functions. * * (19.16.10.5) => [19.16.10.5/12.10.6.2] => [20.17.10.5/13.11.6.2] => * * [20.17.14.5/13.11.8.2] * * s extension: .02714560 * * p extension: .01970479 * * d polarization: .76161271 .17869533 .05933931 .01970479 * ************************************************************************ 82.0 * s-functions 20 10208720. 1526905.4 340584.61 93707.809 29681.270 10426.952 3976.0750 1618.7788 687.51568 236.73026 109.40898 36.201095 20.657198 7.7462394 4.2299116 1.6749791 .77134800 .18549969 .07096126 .02714560 -.526932557961E-04 0.175390952330E-04 -.836199957514E-05 -.419492019207E-05 -.184755757521E-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.413659326812E-03 0.138564182513E-03 -.658060945098E-04 -.330538403761E-04 -.145553679880E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.225386118796E-02 0.750062682024E-03 -.358320738546E-03 -.179679893490E-03 -.791432856824E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.979654017462E-02 0.331618022884E-02 -.157427944492E-02 -.791390071470E-03 -.348492078130E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.358246558633E-01 0.121841768536E-01 -.585366101152E-02 -.293636423321E-02 -.129377117086E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.108953709141E+00 0.396032925895E-01 -.189559263213E-01 -.956027349831E-02 -.421212166879E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.259539047360E+00 0.103772662117E+00 -.513720119270E-01 -.259118754223E-01 -.114365746441E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.403197743828E+00 0.218068314331E+00 -.110497274859E+00 -.566894725029E-01 -.250649313806E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.292833088135E+00 0.209559728931E+00 -.121050377822E+00 -.628459798214E-01 -.279922333467E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.417421741736E-01 -.379080340746E+00 0.314517754042E+00 0.176532622940E+00 0.801930804790E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.105033766539E-01 -.699168074710E+00 0.749569051857E+00 0.481225052099E+00 0.224590346221E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.659748073302E-02 -.162725333892E+00 -.531005858222E+00 -.618646779420E+00 -.327030053239E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 18767.709 80209.616 5937.3450 2195.7001 901.63193 398.72506 185.55823 88.685407 43.240355 21.610825 9.8681563 4.7934843 1.8299713 .76161271 .17869533 .05933931 .01970479 0.181829029863E-02 0.920786300253E-03 -.461749939120E-03 -.191483311573E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.199245742316E-03 0.100939173211E-03 -.500877174453E-04 -.209406422774E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.108404876593E-01 0.556208933298E-02 -.276980551787E-02 -.115831567452E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.478358650630E-01 0.250303161386E-01 -.126460698160E-01 -.525505637831E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.154719479338E+00 0.852434910561E-01 -.431611574276E-01 -.181266642052E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.338120337274E+00 0.200404949048E+00 -.104775755629E+00 -.437751103495E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.410592696405E+00 0.253055159763E+00 -.130351972840E+00 -.556033990587E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.192403778216E+00 -.891935750486E-01 0.819092416247E-01 0.408159973723E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.160732458364E-01 -.600736711700E+00 0.515040641624E+00 0.235871394958E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.163795698767E-02 -.395367874146E+00 0.185725025273E+00 0.789311729702E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 14 5267.6211 1479.6313 512.28876 197.65006 81.969436 35.648486 14.258977 5.9519853 1.8458420 .60512269 .76161271 .17869533 .05933931 .01970479 -.489558297474E-03 -.265974153709E-03 -.912529651419E-04 0.0 0.0 0.0 0.0 0.0 -.598166923908E-02 -.307110204552E-02 -.109210680411E-02 0.0 0.0 0.0 0.0 0.0 -.434034824243E-01 -.235594757336E-01 -.821247231066E-02 0.0 0.0 0.0 0.0 0.0 -.192373013198E+00 -.103801953849E+00 -.370148177681E-01 0.0 0.0 0.0 0.0 0.0 -.442704484317E+00 -.249731310847E+00 -.873628171619E-01 0.0 0.0 0.0 0.0 0.0 -.428530417457E+00 -.111587937137E+00 -.327607649578E-01 0.0 0.0 0.0 0.0 0.0 -.998126374158E-01 0.507306617194E+00 0.246439912648E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.15308765 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.06722012 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.22354553 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.13572285 * f-functions 5 163.05935 54.230856 21.148600 8.4336050 3.1331156 0.257337885363E-01 0.0 0.151326978475E+00 0.0 0.389126249331E+00 0.0 0.487679108844E+00 0.0 0.0 1.0 ************************************************************************ /Bi.Pol.Sadlej.20s17p14d5f.13s11p8d2f. A.J.Sadlej ??? to be published ?? ************************************************************************ * Bi(4S): Generation of the PolBi.ano basis set [20.17.14.5/13.11.8.2]* * Startpoint Gropen JCC 7,982(87) (19s16p10d5f) Contraction &extension* * by one s and one p diffuse functions, two polarization d-type CGTOs:* * (19.16.10.5) => [19.16.10.5/12.10.6.2] => [20.17.10.5/13.11.6.2] * * [20.17.14.5/13.11.8.2] * * s extension: .02872840 * * p extension: .02468608 * * d extension: .81766057 .20717706 .07151496 .02468608 * ************************************************************************ 83.0 * s-functions 20 10176927. 1515322.0 339566.67 93880.328 29878.560 10530.252 4017.6218 1637.7872 698.12863 240.11366 111.50704 35.736259 20.458210 8.4921587 4.7032570 1.7072317 .82739050 .22583838 .08054797 .02872840 -.547195289635E-04 0.182200938328E-04 -.869956430748E-05 -.438075761968E-05 0.195777368898E-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.429977020608E-03 0.144175070649E-03 -.685415632461E-04 -.345348614188E-04 0.154270244296E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.232297879398E-02 0.773137604261E-03 -.369982326193E-03 -.186280271357E-03 0.832666410275E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.100321170239E-01 0.340108269568E-02 -.161592589675E-02 -.814637006592E-03 0.363865443893E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.364363913615E-01 0.123941879843E-01 -.596679515975E-02 -.300624207345E-02 0.134437331855E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.110501324460E+00 0.402798811669E-01 -.192938564937E-01 -.975516693776E-02 0.435894665058E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.262486566910E+00 0.105139356453E+00 -.521980766309E-01 -.264618759334E-01 0.118571858495E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.403057927639E+00 0.219905454137E+00 -.111518533547E+00 -.573218387410E-01 0.256971121755E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.288543837743E+00 0.205128679620E+00 -.119362105413E+00 -.624896817505E-01 0.282979832388E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.406744028584E-01 -.386755126316E+00 0.324888056041E+00 0.184445263721E+00 -.852607877944E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.103724653182E-01 -.694486302521E+00 0.740636039713E+00 0.475357697318E+00 -.224881755815E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.682101496722E-02 -.167784448777E+00 -.611495367170E+00 -.708027939138E+00 0.380099685690E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 18757.914 80110.813 5934.2456 2208.5978 909.37420 402.47944 187.37659 89.390242 43.731648 21.867500 10.048275 4.9120633 1.9165877 .81766057 .20717706 .07151496 .02468608 0.190600827090E-02 -.967281759876E-03 -.487009776134E-03 0.205842828325E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.207724654429E-03 -.105374040972E-03 -.525164066650E-04 0.223792447905E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.112538573437E-01 -.578416627074E-02 -.289306244931E-02 0.123326458796E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.490185181787E-01 -.257197280872E-01 -.130503163550E-01 0.552726823670E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.157864378976E+00 -.872113743434E-01 -.443660731559E-01 0.189959627793E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.342046844111E+00 -.203618174459E+00 -.106966267442E+00 0.455570941627E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.409384208101E+00 -.251485365809E+00 -.129953584563E+00 0.565321877467E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.186615546063E+00 0.102654166699E+00 0.921248689003E-01 -.465242221340E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.139661649196E-01 0.606418268146E+00 0.523767414142E+00 -.244856726244E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.195592872009E-02 0.383247927973E+00 0.166996367640E+00 -.705850225506E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 14 5222.3946 1461.8129 506.30576 195.99131 81.647826 35.745524 14.420430 6.0895161 1.9441886 .65797307 .81766057 .20717706 .07151496 .02468608 0.530940674963E-03 -.289814048211E-03 -.103329433798E-03 0.0 0.0 0.0 0.0 0.0 0.650280382184E-02 -.336406775715E-02 -.124089607576E-02 0.0 0.0 0.0 0.0 0.0 0.465715647766E-01 -.254534807585E-01 -.921486054550E-02 0.0 0.0 0.0 0.0 0.0 0.201557725384E+00 -.109595294196E+00 -.405792658089E-01 0.0 0.0 0.0 0.0 0.0 0.448912290740E+00 -.254545371417E+00 -.923832580483E-01 0.0 0.0 0.0 0.0 0.0 0.415597392134E+00 -.962112371453E-01 -.273345886086E-01 0.0 0.0 0.0 0.0 0.0 0.929481495913E-01 0.520347968879E+00 0.263564513117E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.15628014 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.10727655 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.18771384 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11817790 * f-functions 5 162.96888 54.323144 21.276302 8.5579530 3.2265185 -.278330312243E-01 0.0 -.160088973262E+00 0.0 -.398533890249E+00 0.0 -.480990621315E+00 0.0 0.0 1.0 ************************************************************************ /Po.Pol.Sadlej.20s17p14d5f.13s11p8d2f. V.Kello,A.J.Sadlej: Theor.Chim.Acta 83, 351 (1992) ************************************************************************ * Po(3P):Generation of the PolPo_f.ano basis set [20.17.14.5/13.11.8.2]* * Initial uncontracted basis set of Gropen JCC 7,982(87) (19s16p10d5f) * * Contraction & extension by one diffuse s and one diffuse p functions * * added polarization functions * * (19s16p10d5f) => [19.16.10.5/12.10.6.2] => [20.17.10.5/13.11.6.2] * * => [20.17.14.5/13.11.8.2] * * s extension: .03752074 * * p extension: .02820206 * * d polarization: .90034222 .24718975 .08349407 .02820206 * ************************************************************************ 84.0 * s-functions 20 10147462. 1508418.1 339064.81 94389.636 30204.647 10661.010 4075.3468 1667.3611 712.69345 246.61525 114.51769 39.773182 22.757103 8.9256617 4.9559058 1.8437346 .90851021 .23961861 .09481913 .03752074 -.566537610640E-04 0.188811739964E-04 -.902299964703E-05 0.455874230881E-05 0.206555009569E-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.445474354495E-03 0.149389409444E-03 -.711667224061E-04 0.359847945160E-04 0.162996412060E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.238809098698E-02 0.795805069078E-03 -.380979368645E-03 0.192436231930E-03 0.872058791963E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.102036116627E-01 0.345929189891E-02 -.164776258519E-02 0.833728262371E-03 0.377623695606E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.369049192628E-01 0.125775977954E-01 -.605447183830E-02 0.305997839897E-02 0.138722133719E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.111821107504E+00 0.407734173459E-01 -.195961867022E-01 0.994597609602E-02 0.450705475573E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.263669922202E+00 0.106048260821E+00 -.526098718768E-01 0.267515624399E-01 0.121511039776E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.402067787368E+00 0.219615357686E+00 -.111980051215E+00 0.578099054534E-01 0.262890519825E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.286478540891E+00 0.205150100576E+00 -.118644878314E+00 0.622424136827E-01 0.285607160705E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.404710558692E-01 -.388926747240E+00 0.322553219177E+00 -.183369636674E+00 -.858909597944E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.106357537208E-01 -.687622095102E+00 0.749987897894E+00 -.485153834470E+00 -.233175172924E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.696812909633E-02 -.159564300557E+00 -.469190676725E+00 0.538071822865E+00 0.291376030247E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 18704.791 79719.133 5963.7221 2225.6930 920.88730 408.94093 190.63085 90.886142 44.638647 22.370667 10.382566 5.1125154 2.0571713 .90034222 .24718975 .08349407 .02820206 -.198213560746E-02 0.100798528009E-02 -.509403574418E-03 0.219223025436E-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.219574674037E-03 0.111532869092E-03 -.558393039400E-04 0.242022518037E-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.115930927750E-01 0.596836081039E-02 -.299867518132E-02 0.130034102096E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.501089424693E-01 0.263605477337E-01 -.134284527310E-01 0.579093860685E-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.159515076638E+00 0.883349752406E-01 -.451519881842E-01 0.196682897904E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.343568146287E+00 0.205236373615E+00 -.108264853462E+00 0.469671331607E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.408436027767E+00 0.250485987901E+00 -.130027270812E+00 0.574874163802E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.183705253381E+00 -.109218477749E+00 0.979240420531E-01 -.499886233021E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.128341491833E-01 -.607592818599E+00 0.527116154109E+00 -.251789941878E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -.222643108111E-02 -.377975261343E+00 0.162769856233E+00 -.683321319878E-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 14 5107.5638 1423.6732 495.24132 193.41200 81.366679 35.996808 14.780874 6.3216393 2.0895515 .72669572 .90034222 .24718975 .08349407 .02820206 -.594804062132E-03 -.324933844040E-03 0.120175788406E-03 0.0 0.0 0.0 0.0 0.0 -.725956018537E-02 -.379294584896E-02 0.144526259687E-02 0.0 0.0 0.0 0.0 0.0 -.506213860590E-01 -.278213542617E-01 0.104322661372E-01 0.0 0.0 0.0 0.0 0.0 -.210890560482E+00 -.115708979507E+00 0.443215286811E-01 0.0 0.0 0.0 0.0 0.0 -.452003182598E+00 -.256932795380E+00 0.964762434250E-01 0.0 0.0 0.0 0.0 0.0 -.402066955691E+00 -.842448724919E-01 0.226465565444E-01 0.0 0.0 0.0 0.0 0.0 -.881468676040E-01 0.522781450488E+00 -.274320045395E+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.17968793 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.06651793 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.18024864 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.08905298 * f-functions 5 163.22891 54.719457 21.619694 8.7952535 3.3628341 -.288464094102E-01 0.0 -.161291209640E+00 0.0 -.389567857753E+00 0.0 -.458817927324E+00 0.0 0.0 1.0 ************************************************************************ /At.Pol.Sadlej.20s17p14d5f.13s11p8d2f. V.Kello,A.J.Sadlej: Theor.Chim.Acta 83, 351 (1992) ************************************************************************ * At(2P). PolAt.ano basis set: [20.17.14.5/13.11.8.2] * * Initial basis set (19s16p10d5f) by Gropen JCC, 7 (1987) 982. * * Contraction to [12.10.6.2] extension by diffuse s and p, and addition* * of two d-type polarization functions (4/2). * * (19.16.10.5)=>[19.16.10.5/12.10.6.2]=>[20.17.10.5/13.11.6.2]=> * * [20.17.14.5/13.11.8.2] * * Extensions s set: .04284813 * * p set: .03154762 * * d set: .95791244 .27541427 .09321300 .03154762 * ************************************************************************ 85.0 * s-functions 20 10091062. 1502667.9 339957.12 94893.604 30337.438 10744.494 4109.6703 1684.0699 721.86706 250.38251 116.32881 39.944751 22.833203 8.8768669 4.9668397 1.9445859 .96935840 .26999310 .10755789 .04284813 -0.00005876 0.00001959 0.00000938 0.00000475 -0.00000218 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00045995 0.00015436 0.00007361 0.00003735 -0.00001714 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00243869 0.00081293 0.00038981 0.00019755 -0.00009072 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01045583 0.00354854 0.00169176 0.00085899 -0.00039424 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.03767755 0.01284958 0.00619714 0.00314244 -0.00144374 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.11352983 0.04149657 0.01995974 0.01016715 -0.00466849 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.26687428 0.10764191 0.05354700 0.02731974 -0.01257705 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.40197761 0.22136106 0.11298676 0.05856744 -0.02698818 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.28184536 0.20116671 0.11717437 0.06167268 -0.02869774 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.03877791 -0.39846827 -0.33375418 -0.19059710 0.09057088 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01002280 -0.68276208 -0.74393761 -0.48462901 0.23625182 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00648831 -0.15562685 0.51814735 0.60259655 -0.33187647 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 79695.936 18709.470 5979.7809 2237.2501 927.73469 412.64004 192.51291 91.600505 45.312523 22.788781 10.729663 5.3312557 2.1471083 .95791244 .27541427 .09321300 .03154762 0.00022931 0.00011659 0.00005863 -0.00002584 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00206264 0.00105141 0.00053329 -0.00023324 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01199130 0.00618147 0.00311965 -0.00137593 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05148149 0.02716462 0.01389205 -0.00608883 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.16268990 0.09030409 0.04638189 -0.02055387 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.34708345 0.20833407 0.11037256 -0.04866272 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.40689687 0.24815745 0.12926106 -0.05820326 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.17829369 -0.12111560 -0.10766889 0.05594455 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01079794 -0.60844134 -0.53029064 0.25726032 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00270243 -0.36942053 -0.15450103 0.06645998 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 14 4999.7298 1397.8562 489.10601 192.25790 81.338354 36.195417 14.985560 6.4715217 2.1877427 .77863648 .95791244 .27541427 .09321300 .03154762 -0.00065972 -0.00036195 0.0 0.0 0.0 0.0 0.0 0.0 -0.00793319 -0.00417539 0.0 0.0 0.0 0.0 0.0 0.0 -0.05402385 -0.02988948 0.0 0.0 0.0 0.0 0.0 0.0 -0.21910529 -0.12110829 0.0 0.0 0.0 0.0 0.0 0.0 -0.45610150 -0.26029102 0.0 0.0 0.0 0.0 0.0 0.0 -0.39052212 -0.07019743 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.01776460 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.10928967 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.16730651 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.06576407 * f-functions 5 164.62329 55.288695 21.906243 8.9715446 3.4730438 -0.03157087 0.0 -0.17394720 0.0 -0.41064982 0.0 -0.46887518 0.0 0.0 1.0 ************************************************************************ /Rn.Pol.Sadlej.20s17p14d5f.13s11p8d2f. P.Neogrady,A.J.Sadlej: unpublished ************************************************************************ * Rn(1S) Generation of the PolRn.ano set for non-relativistic * * calculations. Contraction and extension of the initial basis set of * * Gropen+d-polarization functs. * * (19.16.10.5) => [19.16.10.5/12.10.6.2] => [20.17.10.5/13.11.6.2] => * * [20.17.14.5/13.11.8.2]] * * s set: 5*(12)+(1)+(1)+(1)+(1)+(1)+(1)+(1); * * p set: 4*(10)+(1)+(1)+(1)+(1)+(1)+(1); * * d set 3*(7)+(1)+1)+(1); f set: (3)+(2) * * Extensions: s-subset: 0.04570179 p-subset: 0.03578017 * * Pol. CGTOs: d set (1.0127940 0.30585185),(0.10461085 0.03578017) * ************************************************************************ 86.0 * s-functions 20 10129077. 1506085.6 341002.26 95241.961 30525.926 10820.874 4145.9479 1700.2808 732.40753 254.65598 108.94726 40.687152 22.566257 8.6164571 5.4033839 2.0141812 1.0354124 0.28426776 0.11398046 0.04570179 0.00006032 0.00002017 0.00000968 0.00000492 0.00000229 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00047176 0.00015787 0.00007516 0.00003825 0.00001778 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00250326 0.00083903 0.00040427 0.00020561 0.00009561 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01068575 0.00360771 0.00171374 0.00087269 0.00040571 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03843193 0.01322131 0.00642139 0.00326844 0.00152023 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.11532214 0.04183757 0.02000018 0.01021615 0.00475235 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.26992252 0.11066815 0.05567112 0.02852314 0.01329186 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.40173723 0.21853527 0.11015908 0.05725412 0.02673992 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.27703138 0.20780763 0.12505106 0.06624386 0.03117181 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.03718736 -0.45256000 -0.38832628 -0.22340318 -0.10733919 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.00983768 -0.68621771 -0.75872351 -0.50584467 -0.25182480 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00731675 -0.05153745 0.68565606 0.76783433 0.43086342 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 17 79782.044 18737.546 5997.0870 2250.0440 934.73708 416.28646 194.56000 92.671724 45.949512 23.116982 10.887373 5.4246018 2.2322063 1.0127940 0.30585185 0.10461085 0.03578017 0.00023854 0.00012146 0.00006132 0.00002747 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00214366 0.00109470 0.00055744 0.00024783 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.01239149 0.00639920 0.00324252 0.00145358 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.05282001 0.02794014 0.01434832 0.00639279 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.16594275 0.09237568 0.04765224 0.02146681 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.35045032 0.21117395 0.11241123 0.05038984 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.40431528 0.24580229 0.12830697 0.05873711 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.17336739 -0.13233636 -0.11637214 -0.06128691 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00970637 -0.61163976 -0.53733232 -0.26552402 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00274619 -0.36051928 -0.13719099 -0.05722216 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 14 4886.2576 1372.3612 483.50323 191.30103 81.370736 36.409605 15.220747 6.6366908 2.3000829 0.83501182 1.0127940 0.30585185 0.10461085 0.03578017 0.00073327 0.00040375 0.00015825 0.0 0.0 0.0 0.0 0.0 0.00864994 0.00458707 0.00184817 0.0 0.0 0.0 0.0 0.0 0.05746855 0.03199239 0.01270281 0.0 0.0 0.0 0.0 0.0 0.22710952 0.12648079 0.05130809 0.0 0.0 0.0 0.0 0.0 0.45972078 0.26310374 0.10435014 0.0 0.0 0.0 0.0 0.0 0.37910082 0.05659076 0.01052248 0.0 0.0 0.0 0.0 0.0 0.07742520 -0.54209941 -0.30356130 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.18710317 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.21923972 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.15161184 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00922821 * f-functions 5 166.33742 55.964801 22.253964 9.1800629 3.5962920 0.03322008 0.0 0.18042245 0.0 0.41669916 0.0 0.0 0.46292762 0.0 0.19914256 ************************************************************************ /Fr.Pol.Sadlej.26s21p17d8f.15s13p8d2f. V.Kello,A.J.Sadlej,K.Faegri: Phys.Rev.A 47, 1715 (1993) ************************************************************************ 87.0 * s-functions 26 0.519902283D+08 0.778522721D+07 0.177170151D+07 0.501817629D+06 0.163704385D+06 0.590925831D+05 0.230421470D+05 0.955227062D+04 0.416173242D+04 0.188806699D+04 0.881602891D+03 0.405734450D+03 0.205233445D+03 0.103066810D+03 0.465374781D+02 0.248310377D+02 0.110692200D+02 0.594239642D+01 0.228194840D+01 0.119158993D+01 0.337905297D+00 0.151649993D+00 0.0474708 0.220277975D-01 0.102215185D-01 0.0047431 0.800923D-05 -0.267971D-05 0.128324D-05 0.655215D-06 0.308372D-06 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.622755D-04 -0.208354D-04 0.998772D-05 0.509584D-05 0.239894D-05 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.327448D-03 -0.109617D-03 0.524727D-04 0.268020D-04 0.126127D-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.138109D-02 -0.462822D-03 0.222023D-03 0.113246D-03 0.533196D-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.500554D-02 -0.168421D-02 0.806435D-03 0.412147D-03 0.193936D-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.160848D-01 -0.546308D-02 0.262772D-02 0.134044D-02 0.631298D-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.461545D-01 -0.160604D-01 0.772551D-02 0.395535D-02 0.186151D-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.115902D+00 -0.425580D-01 0.207401D-01 0.106058D-01 0.499985D-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.239591D+00 -0.989143D-01 0.488398D-01 0.251978D-01 0.118762D-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.356004D+00 -0.185707D+00 0.961467D-01 0.498113D-01 0.235820D-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.291223D+00 -0.219427D+00 0.120776D+00 0.644816D-01 0.305810D-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.762196D-01 0.471897D-01 -0.301202D-01 -0.181244D-01 -0.854306D-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.289925D-02 0.546948D+00 -0.501909D+00 -0.296954D+00 -0.145989D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.255355D-02 0.500140D+00 -0.604981D+00 -0.416280D+00 -0.210608D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.153103D-02 0.833508D-01 0.523577D+00 0.555612D+00 0.310691D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.962018D-03 -0.114439D-01 0.806229D+00 0.107869D+01 0.664625D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * p-functions 21 0.106044417D+06 0.251136654D+05 0.815438543D+04 0.311741758D+04 0.132234593D+04 0.602971370D+03 0.289498046D+03 0.143957601D+03 0.712922966D+02 0.368983593D+02 0.187156664D+02 0.952376353D+01 0.483162337D+01 0.229242994D+01 0.108459331D+01 0.361090962D+00 0.134773553D+00 0.0474708 0.220277975D-01 0.102215185D-01 0.0047431 -0.150838D-03 0.769776D-04 0.391778D-04 0.176973D-04 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.133534D-02 0.681418D-03 0.346780D-03 0.157593D-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.757975D-02 0.390983D-02 0.199506D-02 0.901829D-03 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.322674D-01 0.169007D-01 0.865572D-02 0.393964D-02 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.105461D+00 0.575698D-01 0.297856D-01 0.135050D-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.252404D+00 0.146357D+00 0.769073D-01 0.352647D-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.388505D+00 0.244803D+00 0.131653D+00 0.600383D-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.303915D+00 0.129195D+00 0.582805D-01 0.265621D-01 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.803595D-01 -0.356091D+00 -0.293266D+00 -0.151550D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.343651D-04 -0.580572D+00 -0.507290D+00 -0.254384D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 -0.161064D-02 -0.210517D+00 0.137035D+00 0.112377D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.103010D-02 -0.931576D-02 0.739691D+00 0.614533D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 * d-functions 17 0.611735956D+04 0.185205638D+04 0.724226431D+03 0.321814803D+03 0.154434352D+03 0.775020935D+02 0.400923735D+02 0.207097071D+02 0.105859654D+02 0.539040583D+01 0.260975371D+01 0.121851031D+01 0.511821378D+00 0.361091 0.134774 0.022028 0.010222 -0.459047D-03 -0.246637D-03 0.0 0.0 0.0 0.0 0.0 0.0 -0.443897D-02 -0.240943D-02 0.0 0.0 0.0 0.0 0.0 0.0 -0.251769D-01 -0.137725D-01 0.0 0.0 0.0 0.0 0.0 0.0 -0.950631D-01 -0.532519D-01 0.0 0.0 0.0 0.0 0.0 0.0 -0.242232D+00 -0.138225D+00 0.0 0.0 0.0 0.0 0.0 0.0 -0.387560D+00 -0.215654D+00 0.0 0.0 0.0 0.0 0.0 0.0 -0.328430D+00 -0.944443D-01 0.0 0.0 0.0 0.0 0.0 0.0 -0.113483D+00 0.296407D+00 0.0 0.0 0.0 0.0 0.0 0.0 -0.994924D-02 0.526547D+00 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 .114797 .0 0.0 0.0 0.0 0.0 0.0 0.0 .135183 .0 0.0 0.0 0.0 0.0 0.0 0.0 .0 .383094 0.0 0.0 0.0 0.0 0.0 0.0 .0 .450280 * f-functions 8 0.635258368D+03 0.222350513D+03 0.957847815D+02 0.450793487D+02 0.222060626D+02 0.109955403D+02 0.534161135D+01 0.239269542D+01 0.156248D-02 0.0 0.140800D-01 0.0 0.655637D-01 0.0 0.187845D+00 0.0 0.0 0.337320D+00 0.0 0.384596D+00 0.0 0.244145D+00 0.0 0.603122D-01 ************************************************************************ ************************************************************************