* Date: Wed, 27 Feb 2002 16:33:46 +0100 ****************************************************************************** * * * Contents of this file: * * * * (14s13p10d8f6g)/[6s6p5d4f3g] generalized contracted ANO valence basis sets * * for energy-consistent ab initio scalar-relativistic small-core actinide * * (Ac - Lr) pseudopotentials (60 core electrons = 1s2 ... 4f10) * * authors: Xiaoyan Cao, Michael Dolg, Hermann Stoll * * * * References: * * scalar-relativistic potentials for Ac to No from: * * W. Kuechle, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 100 (1994) 7535 * * scalar-relativistic potential for Lr and basis sets from: * * X. Cao, M. Dolg, H. Stoll, J. Chem. Phys. 118 (2002) 487 * * * ****************************************************************************** * * * How to read this file: * * * * The following pseudopotentials and basis sets are given in the format used * * in the MOLPRO (version 2000.1) library files. * * * * The pseudopotential keyword ECP60MWB denotes that 60 core electrons, i.e., * * 1s2 - 4f14, are replaced by the pseudopotential and that the adjustment * * was made to the total valence energies of a multitude of electronic states * * of the neutral atom and its ions. Scalar-relativistic Wood-Boring * * all-electron calculations have been chosen to generate the reference data. * * * * For each pseudopotential, the keyword is immediately followed by four * * parameters: * * the number of core electrons, the number of l-projectors (lmax) in the * * one-component (non-relativistic or scalar-relativistic) ECP, the number of * * l-projectors (lmax') of the SO potential (if given; lmax'=0 otherwise), * * and the total number of parameters listed below the commentary line. The * * latter parameters provide information on V(lmax) first, and then for the * * semi-local one-component and SO potentials, V(l) and V'(l') respectively, * * in the order l=0, 1, 2, ..., lmax-1; l'=1, 2, ..., lmax'. For each V(l) or * * V'(l'), the number of terms of the form A(i)*r**(n(i)-2)*exp(-a(i)*r**2) * * is given first, and then the parameters specifying the individual terms in * * the sequence n(1),a(1),A(1);n(2),a(2),A(2);..... Note that the V'(l') are * * defined as radial prefactors of l*s terms, i.e., the difference of l+1/2 * * and l-1/2 potentials, for a given l, is multiplied by 2/(2l+1). * * * * For each valence basis set of a specified angular symmetry (s, p, d, f, g) * * the number of exponents is specified first, then the number of recommended * * contractions and the contraction patterns (n.m defines the range of * * primitives to be contracted). On the following lines, the exponents of the * * primitives are given first, and afterwards the sets of contraction * * coefficients. * * * * In order to get, e.g., the Ac pseudopotential and the standard basis set * * the input of MOLPRO should read: * * * * A1,Ac; * * ECP,1,ECP60MWB; * * SPDFG,1,ECP60ANO;C; * * * * For further details please see the MOLPRO manual, e.g., on * * http://www.tc.bham.ac.uk/molpro/ * * * ****************************************************************************** * * * Generation of the (14s13p10d8f6g)/[6s6p5d4f3g] ANO basis sets: * * * * Generation of the primitive (14s13p10d8f) basis sets: * * (14s11p8d8f) valence basis sets have been optimized for the energetically * * lowest LS states with a 5f(n+1) 7s2 configuration of Ac to No (cf. the * * table given below). Two diffuse d and p functions were then added in order * * to describe the 6d and 7p valence orbitals. The d functions were energy- * * optimized for the energetically lowest LS states of the 5f(n) 6d1 7s2 * * configurations of Ac, Th, Pa, and U yielding a (14s11p10d8f) set. In case * * Lr the whole (14s11p10d8f) set was optimized for the 5f14 6d1 7s2 2D state.* * The diffuse d-functions for the other elements were obtained by linear * * interpolation of the results for Th, Pa, U and Lr. Since the Ac 6d orbital * * is very diffuse, Ac was not included as a reference point. Similarly, the * * p functions were optimized for the 7s2 7p1 and 5f14 7s2 7p1 2P states of Ac* * and Lr, respectively. The exponents for all other elements were obtained * * linear interpolation, yielding the final (14s13p10d8f) uncontracted basis * * sets. * * * * The following table compares the total valence energies obtained with the * * resulting uncontracted (14s13p10d8f) basis sets (program ATMSCF; autor R. * * M. Pitzer) to the corresponding finite difference results (program MCHF; * * author C. Froese Fischer; modified for pseudopotentials by M. Dolg) * * corresponding to the Hartree-Fock limit. * * * * E(basis set) E(numerical) * * Ac 5s2 ... 5f1 6s2 6p6 7s2 2F -374.032701 -374.035031 * * Th 5s2 ... 5f2 6s2 6p6 7s2 3H -405.867987 -405.870440 * * Pa 5s2 ... 5f3 6s2 6p6 7s2 4I -439.550940 -439.556342 * * U 5s2 ... 5f4 6s2 6p6 7s2 5I -475.091874 -475.093466 * * Np 5s2 ... 5f5 6s2 6p6 7s2 6H -512.537455 -512.540518 * * Pu 5s2 ... 5f6 6s2 6p6 7s2 7F -551.988079 -551.990133 * * Am 5s2 ... 5f7 6s2 6p6 7s2 8S -593.514182 -593.516504 * * Cm 5s2 ... 5f8 6s2 6p6 7s2 7F -636.946796 -636.950089 * * Bk 5s2 ... 5f9 6s2 6p6 7s2 6H -682.564231 -682.567330 * * Cf 5s2 ... 5f10 6s2 6p6 7s2 5I -730.407894 -730.412164 * * Es 5s2 ... 5f11 6s2 6p6 7s2 4I -780.503913 -780.509368 * * Fm 5s2 ... 5f12 6s2 6p6 7s2 3H -832.905420 -832.912863 * * Md 5s2 ... 5f13 6s2 6p6 7s2 2F -887.713888 -887.720357 * * No 5s2 ... 5f14 6s2 6p6 7s2 1S -945.000798 -945.007161 * * Lr 5s2 ... 5f14 6s2 6p6 6d1 7s2 2D -1004.561371 -1004.568918 * * * * Generation of the contracted [6s6p5d4f] basis sets: * * For Ac, Th, No, and Lr generalized contracted [6s6p5d4f] ANO basis sets * * have been obtained by averaging the density matrices from CI calculations * * for the lowest LS states of the 5f(n+1) 7s2 and 5fn 6d1 7s2 (Th: 6d2 7s2) * * configurations. For all other atoms, the density matrices from CI * * calculations for the lowest LS states of the 5f(n+1) 7s2 configuration * * CASSCF calculations for the 5fn 6d1 7s2 configuration were averaged. * * Symmetry-breaking was avoided by averaging over all components of the * * states in D2h symmetry (program MOLPRO). Note that CI calculations were * * not possible for the 5fn 6d1 7s2 states (except for Ac, No and Lr) due to * * program limitations. * * * * Generation of the (6g)/[3g] correlation set: * * ANO-contracted [3g] sets have been determined from an uncontracted (6g) * * in the same was as described above. The exponents of the (6g) primitive * * set were chosen to have the same exponents as the most important subset * * of the primitive (8f) basis set. * * * * The total valence energies obtained with the (14s13p10d8f6g)/[6s6p5d4f3g] * * basis sets is listed below. Note that a 5s2 5p6 5d10 core was kept frozen * * in all CI calculations. * * * * HF CI * * Ac 5s2 ... 5f1 6s2 6p6 7s2 -374.032699 -374.248200 * * Ac 5s2 ... 5d10 6s2 6p6 6d1 7s2 -374.158216 -374.393169 * * Th 5s2 ... 5f2 6s2 6p6 7s2 -405.867968 -406.160986 * * Th 5s2 ... 5d10 6s2 6p6 6d2 7s2 -406.044910 -406.317723 * * Pa 5s2 ... 5f3 6s2 6p6 7s2 -439.550938 -439.878243 * * Pa 5s2 ... 5f2 6s2 6p6 6d1 7s2 -439.636596 * * U 5s2 ... 5f4 6s2 6p6 7s2 -475.091872 -475.460211 * * U 5s2 ... 5f3 6s2 6p6 6d1 7s2 -475.162542 * * Np 5s2 ... 5f5 6s2 6p6 7s2 -512.537452 -512.953394 * * Np 5s2 ... 5f4 6s2 6p6 6d1 7s2 -512.596947 * * Pu 5s2 ... 5f6 6s2 6p6 7s2 -551.988075 -552.453281 * * Pu 5s2 ... 5f5 6s2 6p6 6d1 7s2 -552.000634 * * Am 5s2 ... 5f7 6s2 6p6 7s2 -593.514177 -594.018014 * * Am 5s2 ... 5f6 6s2 6p6 6d1 7s2 -593.458550 * * Cm 5s2 ... 5f8 6s2 6p6 7s2 -636.946792 -637.522855 * * Cm 5s2 ... 5f7 6s2 6p6 6d1 7s2 -637.044509 * * Bk 5s2 ... 5f9 6s2 6p6 7s2 -682.564225 -683.202297 * * Bk 5s2 ... 5f8 6s2 6p6 6d1 7s2 -682.604113 * * Cf 5s2 ... 5f10 6s2 6p6 7s2 -730.407886 -731.173334 * * Cf 5s2 ... 5f9 6s2 6p6 6d1 7s2 -730.395827 * * Es 5s2 ... 5f11 6s2 6p6 7s2 -780.503886 -781.436825 * * Es 5s2 ... 5f10 6s2 6p6 6d1 7s2 -780.459765 * * Fm 5s2 ... 5f12 6s2 6p6 7s2 -832.905375 -834.040839 * * Fm 5s2 ... 5f11 6s2 6p6 6d1 7s2 -832.838632 * * Md 5s2 ... 5f13 6s2 6p6 7s2 -887.713849 -888.845983 * * Md 5s2 ... 5f12 6s2 6p6 6d1 7s2 -887.605884 * * No 5s2 ... 5f14 6s2 6p6 7s2 -945.000739 -946.187866 * * No 5s2 ... 5f13 6s2 6p6 6d1 7s2 -944.827575 -945.971786 * * Lr 5s2 ... 5f14 6s2 6p6 6d1 7s2 -1004.561314 -1005.62836 * * Lr 5s2 ... 5f14 6s2 6p6 7s2 7p1 -1004.563480 -1005.62570 * * * * => Use with care und under your own risk ! * * Xiaoyan Cao (Bonn), Michael Dolg (Koeln), Hermann Stoll (Stuttgart) * * July, 2002 * ****************************************************************************** Ac ECP ECP60MWB : 60 5 0 24 Q=29., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 14.65187951 476.14692192 1 2 9.18034600 185.89552068 1 2 9.52316367 204.17603473 1 2 7.59420962 100.81825474 1 2 11.02773233 -51.61524181 Ac s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Ac ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 6239.9726000 942.9727000 171.2889000 96.9393000 55.0917000 31.5214000 18.5420000 8.9774000 2.4399000 1.3030000 0.5498000 0.2652000 0.0741000 0.0358000 0.000094 0.000568 0.003986 -0.012675 0.052924 -0.241313 0.700684 -1.233637 1.055751 0.417039 0.019784 -0.002260 0.000478 -0.000211 -0.000058 -0.000401 -0.001345 0.001753 -0.012740 0.095393 -0.345166 0.715076 -0.969183 -0.470335 0.860020 0.601289 0.044058 0.012492 0.000023 0.000164 0.000465 -0.000311 0.003844 -0.034849 0.132618 -0.282888 0.410184 0.236770 -0.549911 -0.549589 0.632597 0.663671 0.000034 0.000245 0.000592 0.000055 0.003920 -0.046443 0.186942 -0.412012 0.680069 0.297373 -1.407322 0.003248 2.986817 -2.509185 0.000091 0.000540 0.003862 -0.010588 0.036252 -0.156595 0.496048 -1.055082 2.398729 -0.731081 -4.345386 5.368385 -3.733346 1.959158 -0.000200 -0.000836 -0.015564 0.056341 -0.158386 0.441503 -1.078311 2.207929 -8.485911 12.935216 -11.050672 6.498781 -2.567892 1.146796 Ac p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Ac ECP60MWB;Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 1448.6701000 310.9043000 67.6996000 38.7686000 21.8558000 12.5018000 7.0876000 3.2941000 1.5825000 0.6074000 0.2735000 0.0981000 0.0295000 0.000078 0.000763 0.008027 -0.016527 0.048354 0.010886 -0.392982 0.583311 0.635121 0.080963 -0.010132 0.002590 -0.000683 -0.000046 -0.000449 -0.004779 0.010156 -0.032601 0.018247 0.182644 -0.392612 -0.395955 0.473487 0.656597 0.111645 -0.005422 0.000034 0.000318 0.003759 -0.008666 0.027825 -0.022941 -0.122837 0.296872 0.324209 -0.750070 -0.286915 1.004776 0.205562 -0.000056 -0.000664 -0.005401 0.010014 -0.039070 0.025607 0.261384 -0.704927 -0.412531 2.360010 -2.301634 0.510838 0.503878 -0.000057 0.002266 -0.022390 0.111484 -0.261990 0.543344 -1.174146 2.572918 -2.298119 0.403258 1.078430 -1.577236 1.146785 0.000040 -0.002970 0.023313 -0.123395 0.272376 -0.555389 1.400110 -3.848869 4.782613 -4.303460 3.309914 -1.795969 0.833664 Ac d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Ac ECP60MWB;Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 82.8766000 25.4145000 7.4862000 4.4036000 2.2825000 1.3093000 0.7266000 0.3560000 0.1389000 0.0482000 -0.000296 0.007473 -0.191635 0.264379 0.458832 0.336960 0.152961 0.020330 0.000186 0.000062 0.000038 -0.001991 0.059166 -0.090050 -0.155021 -0.111423 0.057493 0.353973 0.522506 0.298164 0.000044 -0.004067 0.128658 -0.210449 -0.311953 -0.358071 0.689517 0.660122 -0.509218 -0.393344 -0.000249 -0.003148 0.145539 -0.253668 -0.470911 -0.279263 1.881726 -1.312260 -0.321834 0.766749 -0.001606 0.003693 0.106829 -0.133764 -1.268964 1.579665 0.461836 -1.904040 1.799656 -1.015548 Ac f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Ac ECP60MWB;Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 66.2191000 10.2403000 2.0784000 0.5811000 0.1260000 0.0274000 0.0094000 0.0039000 0.000003 0.000255 0.017160 0.030418 0.041647 0.145969 0.529267 0.491253 0.000083 0.000380 0.116394 0.834356 0.267242 -0.026559 -0.031432 -0.045267 -0.000247 0.005476 -0.115343 -0.479718 0.994572 0.019073 -0.059648 -0.056268 0.000245 0.009201 0.997150 -0.547300 0.018176 0.498210 -0.301178 0.019570 Ac g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Ac ECP68MWB;Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 66.2191000 10.2403000 2.0784000 0.5811000 0.1260000 0.0274000 0.000119 0.000408 0.076126 0.931528 0.135258 0.002945 -0.000143 0.001334 -0.133552 -0.281873 0.920710 0.232138 0.000196 0.001717 0.161278 0.048059 -0.439026 0.992779 ******* end ******* Th ECP ECP60MWB : 60 5 0 24 Q=30., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 14.77642413 455.05596763 1 2 9.08318434 177.69179070 1 2 9.65385771 197.23270511 1 2 7.38076589 82.90872723 1 2 11.60902462 -55.12641906 Th s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 12059.3850000 1804.8683000 343.6386600 93.6970580 54.6449460 31.9081480 18.6141930 9.3960940 2.5745050 1.3850100 0.5516260 0.2538890 0.0556970 0.0228960 0.000195 0.001577 0.005956 -0.001383 0.040305 -0.215033 0.706484 -1.257917 1.047047 0.429192 0.019360 -0.001465 0.000010 -0.000235 -0.000187 -0.001548 -0.005570 -0.004234 -0.007929 0.082052 -0.349751 0.735973 -1.000172 -0.420465 0.938308 0.491304 0.061036 0.016724 0.000082 0.000681 0.002427 0.002277 0.001359 -0.028051 0.132290 -0.289126 0.415598 0.223958 -0.637133 -0.354875 0.861640 0.360489 -0.000182 -0.001514 -0.005410 -0.005089 -0.001867 0.052092 -0.256114 0.577351 -0.971450 -0.393530 2.666812 -1.835354 -1.045322 1.390356 0.000337 0.002647 0.010779 -0.008311 0.070772 -0.225525 0.592767 -1.121257 2.765755 -1.966130 -1.968985 3.186999 -2.827302 1.834238 -0.000778 -0.006151 -0.024665 0.012601 -0.130350 0.402268 -1.073325 2.167629 -7.874004 11.211078 -8.694019 4.828915 -1.817855 0.909799 Th p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 2892.2961000 641.4299000 220.2668600 80.4092960 23.9598100 13.9962800 8.1675990 3.5494310 1.7586970 0.6480260 0.2835080 0.0992710 0.0298450 0.000039 0.000362 0.001338 0.005257 0.003058 0.108958 -0.410395 0.466948 0.697760 0.099587 -0.013099 0.004174 -0.001080 -0.000026 -0.000204 -0.000937 -0.002903 -0.008512 -0.035833 0.202884 -0.348060 -0.431911 0.475594 0.655818 0.108260 -0.004382 0.000021 0.000151 0.000743 0.002119 0.007911 0.021965 -0.148842 0.280219 0.360914 -0.811631 -0.182633 0.943455 0.214912 -0.000032 -0.000304 -0.001106 -0.004396 -0.007900 -0.056819 0.300188 -0.651996 -0.417086 2.193565 -2.126177 0.448018 0.541948 -0.000011 0.001074 -0.001168 0.017261 -0.088792 0.407000 -0.987636 2.350009 -2.043841 0.141455 1.204175 -1.617430 1.152062 -0.000012 -0.001436 0.000469 -0.022635 0.085315 -0.447935 1.268338 -3.813081 4.644272 -3.872853 2.967569 -1.650542 0.776467 Th d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 448.4346700 150.8962600 59.7091610 17.0286560 9.9198280 3.2812650 1.5927460 0.7041920 0.2547970 0.0827760 -0.000007 0.000219 -0.000113 0.028374 -0.129626 0.453420 0.528634 0.164775 0.004871 0.000824 -0.000012 0.000007 -0.000239 -0.007195 0.039562 -0.167824 -0.209622 0.178257 0.603648 0.433378 0.000065 -0.000248 0.001236 0.007312 -0.061906 0.298707 0.525392 -1.059934 -0.119924 0.761571 -0.000078 0.000603 -0.001284 0.033049 -0.136057 0.700028 -0.057446 -1.254030 1.565654 -0.944514 0.000172 -0.001357 0.002530 -0.069390 0.309787 -2.296037 3.363746 -2.325884 1.102399 -0.419684 Th f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 84.5709310 24.4723760 11.2617710 3.4474940 1.5391530 0.6468680 0.2484750 0.0812470 0.000157 0.001710 -0.001029 0.168891 0.342439 0.397229 0.314808 0.172299 -0.000345 0.000074 -0.004296 -0.138832 -0.393619 -0.290124 0.676791 0.388145 -0.000250 -0.003531 0.003448 -0.367888 -0.601108 0.996773 0.000362 -0.538829 0.000598 -0.011702 0.027775 -0.628522 0.176189 0.764008 -1.189295 0.934512 Th g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Th ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 84.5709310 24.4723760 11.2617710 3.4474940 1.5391530 0.6468680 0.000233 0.000016 0.014242 0.034212 0.152870 0.738770 0.001449 -0.004442 0.077790 0.123097 0.956709 -0.756804 0.000218 0.025114 0.076145 1.149109 -1.156840 0.487185 ******* end ******* Pa ECP ECP60MWB : 60 5 0 24 Q=31., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 15.26917367 475.47573283 1 2 9.95773699 207.66485962 1 2 8.94314126 156.67411988 1 2 7.01046662 67.98223685 1 2 12.20105601 -57.63059989 Pa s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 12047.3760000 1811.6841000 347.7010400 98.6780100 57.5073760 33.5026010 19.5544510 9.7164210 2.6920960 1.4538470 0.5743520 0.2634680 0.0565570 0.0231690 0.000345 0.002742 0.010053 -0.002084 0.051528 -0.236924 0.719048 -1.266092 1.053190 0.430426 0.020781 -0.001739 0.000231 -0.000270 -0.000562 -0.004541 -0.016083 -0.008221 -0.017346 0.096140 -0.356877 0.737338 -1.005685 -0.397532 0.907908 0.494794 0.070143 0.028533 0.000299 0.002419 0.008559 0.004758 0.006494 -0.035482 0.136780 -0.289632 0.420549 0.191156 -0.557678 -0.397519 0.785180 0.431403 -0.001058 -0.008525 -0.030485 -0.013346 -0.033086 0.121527 -0.394755 0.816327 -1.571996 0.092864 2.903819 -2.326460 -0.530833 0.999237 -0.001384 -0.011010 -0.040650 -0.001522 -0.102865 0.272516 -0.620208 1.116784 -2.966695 2.630834 0.889820 -2.435459 2.827250 -1.985493 -0.003268 -0.026228 -0.094797 -0.030636 -0.132034 0.361972 -0.966749 2.012987 -7.552963 10.799487 -8.508476 4.840208 -1.916969 0.995102 Pa p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 2903.3676000 644.8635600 220.2589600 80.2764010 24.0802110 14.0775800 8.2658460 3.5948000 1.7531110 0.6577670 0.2846390 0.1005430 0.0301900 0.000035 0.000205 0.001251 0.002457 0.011190 0.088287 -0.437919 0.566026 0.642878 0.079788 -0.008632 0.003030 -0.000760 -0.000022 -0.000111 -0.000801 -0.001248 -0.011780 -0.023729 0.212282 -0.398846 -0.387966 0.506942 0.632429 0.102887 -0.003297 0.000017 0.000091 0.000611 0.001046 0.009056 0.018116 -0.168024 0.341933 0.318765 -0.872996 -0.077782 0.877738 0.242289 -0.000022 -0.000215 -0.000738 -0.002822 -0.005631 -0.059983 0.336478 -0.758696 -0.252734 2.027236 -2.018719 0.407137 0.579645 -0.000020 0.000921 -0.001457 0.014551 -0.085426 0.398159 -1.042705 2.540074 -2.339274 0.431424 1.030781 -1.544360 1.090596 -0.000019 -0.000852 -0.000192 -0.012572 0.034417 -0.268156 1.044044 -3.488137 4.457355 -3.924237 3.088817 -1.781944 0.828184 Pa d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 448.1499100 154.4614500 60.9253770 17.0320910 10.0188770 3.4091930 1.6702130 0.7410950 0.2613930 0.0828110 0.000026 0.000228 0.000904 0.025647 -0.105751 0.447432 0.522852 0.168598 0.005573 0.000231 -0.000026 0.000012 -0.000636 -0.005987 0.030791 -0.168433 -0.206084 0.186790 0.598526 0.439167 0.000093 -0.000275 0.001947 0.003876 -0.041735 0.271687 0.531698 -1.024168 -0.158486 0.777626 -0.000079 0.000757 -0.000905 0.036575 -0.131056 0.732955 -0.094380 -1.214418 1.496278 -0.893012 0.000165 -0.001581 0.001748 -0.075490 0.296915 -2.301732 3.387979 -2.305764 1.067304 -0.412148 Pa f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 87.9913270 28.3401950 12.4409940 3.9572960 1.8759440 0.8275890 0.3327480 0.1146850 0.000226 0.002323 0.004585 0.156961 0.344977 0.400573 0.305573 0.139256 -0.000370 -0.001634 -0.007880 -0.168253 -0.372875 -0.190315 0.501246 0.544479 0.000660 0.002102 0.013280 0.283820 0.677763 -0.891219 -0.213899 0.661085 -0.000479 0.009985 -0.014104 0.475996 0.161043 -1.250898 1.478948 -0.880560 Pa g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Pa ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 87.9913270 28.3401950 12.4409940 3.9572960 1.8759440 0.8275890 0.000282 0.002212 0.024241 0.116680 0.143956 0.855043 0.001875 -0.001053 0.103210 0.268974 0.960556 -0.888556 -0.001008 0.032456 0.059285 1.397999 -1.634532 0.702021 ******* end ******* U ECP ECP60MWB : 60 5 0 24 Q=32., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 16.41403869 536.51662778 1 2 9.06055606 169.54492465 1 2 8.83183198 142.61559837 1 2 7.01851629 60.39307602 1 2 12.80408844 -60.12998958 U s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 12098.0820000 1833.7573000 351.6863200 104.3142600 60.9058220 35.5150860 20.8912270 10.1846470 2.8518510 1.5316160 0.6162030 0.2794940 0.0572530 0.0234430 0.000102 0.000771 0.002969 -0.006211 0.049868 -0.245313 0.723847 -1.275679 1.059485 0.433822 0.020513 -0.001393 0.000158 -0.000249 -0.000073 -0.000585 -0.001959 -0.000012 -0.013448 0.099697 -0.360001 0.744730 -0.997636 -0.419839 0.895574 0.513487 0.076261 0.031328 0.000030 0.000240 0.000785 0.000287 0.004157 -0.036385 0.137908 -0.292982 0.414321 0.203687 -0.537368 -0.413509 0.781181 0.427012 -0.000088 -0.000678 -0.002522 0.002679 -0.024265 0.123707 -0.404005 0.846070 -1.601404 0.067563 2.899993 -2.271008 -0.550854 0.995432 -0.000114 -0.000738 -0.004043 0.018394 -0.086038 0.261212 -0.606809 1.124903 -2.941045 2.554532 0.923152 -2.377429 2.758635 -1.972416 -0.000229 -0.001641 -0.007185 0.018320 -0.099279 0.356605 -0.994643 2.136601 -7.836044 11.175771 -8.603045 4.673228 -1.803517 0.952146 U p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 2906.8451000 694.4005300 224.6347900 80.5205260 24.0802110 14.0775800 8.2658460 3.4236070 1.7084170 0.6550460 0.2837550 0.1018140 0.0305350 0.000088 0.000732 0.003414 0.011099 0.025216 0.065498 -0.345866 0.591992 0.577259 0.069031 -0.006473 0.002386 -0.000585 -0.000062 -0.000483 -0.002439 -0.007289 -0.024765 -0.003763 0.154602 -0.456695 -0.298822 0.548614 0.589418 0.091160 -0.002471 0.000050 0.000410 0.001944 0.006246 0.018493 0.007595 -0.135343 0.434006 0.194559 -0.928222 0.057566 0.840668 0.220739 -0.000075 -0.000735 -0.002908 -0.011447 -0.020317 -0.041368 0.269041 -0.930110 0.130735 1.774446 -2.028578 0.540818 0.532580 0.000105 0.001625 0.003943 0.026474 -0.011723 0.209923 -0.675223 2.619372 -3.039734 1.350419 0.297678 -1.187432 0.966922 0.000209 0.001219 0.008330 0.017507 0.133979 -0.252534 -0.013380 2.195258 -3.621279 3.756886 -3.253609 2.050183 -0.999007 U d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 449.0195300 156.3569500 60.2424390 17.7723170 10.4543040 3.5834330 1.7637240 0.7840300 0.2761270 0.0869800 0.000050 0.000322 0.001777 0.025385 -0.089378 0.444799 0.518708 0.168401 0.005857 0.000229 -0.000038 -0.000016 -0.001023 -0.005885 0.025131 -0.172251 -0.203499 0.192870 0.597981 0.436379 0.000117 -0.000233 0.002745 0.003106 -0.029288 0.272267 0.511709 -1.002399 -0.168866 0.786778 -0.000052 0.000855 0.000047 0.036725 -0.114727 0.751873 -0.136242 -1.186872 1.475542 -0.876782 0.000020 -0.001364 -0.002007 -0.062674 0.225840 -2.229532 3.362914 -2.316753 1.076470 -0.415685 U f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 105.2879300 35.1011810 14.5641380 4.6518850 2.2559730 1.0102740 0.4116800 0.1441200 0.000228 0.002308 0.009253 0.136949 0.339801 0.409850 0.308893 0.132122 -0.000323 -0.002012 -0.011679 -0.150541 -0.367449 -0.205710 0.476566 0.573731 0.000786 0.001284 0.023812 0.214540 0.699799 -0.740203 -0.405515 0.752355 -0.000036 0.007211 0.004600 0.395670 0.415338 -1.503850 1.540516 -0.826055 U g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for U ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 105.2879300 35.1011810 14.5641380 4.6518850 2.2559730 1.0102740 0.000137 0.001831 0.019940 0.110758 0.092769 0.665447 0.001309 -0.001612 0.079733 0.183008 0.766620 -0.709213 -0.001022 0.024206 0.064574 1.286462 -1.514020 0.631403 ******* end ******* Np ECP ECP60MWB : 60 5 0 24 Q=33., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 16.77194770 541.53853851 1 2 9.78355277 191.08457137 1 2 9.03422660 146.40258923 1 2 7.12184827 60.39433314 1 2 13.41832253 -62.62618508 Np s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 12608.7120000 1860.7357000 362.9014700 109.2067200 63.7434260 37.2488640 21.6917530 10.5354930 2.9743190 1.5975970 0.6358520 0.2881220 0.0590980 0.0240410 0.000283 0.002197 0.007792 -0.006711 0.060657 -0.256338 0.728259 -1.282442 1.069311 0.431019 0.019907 -0.001375 0.000138 -0.000254 -0.000355 -0.002818 -0.009411 -0.001626 -0.021615 0.107688 -0.365024 0.753866 -1.026587 -0.388399 0.903622 0.491189 0.079647 0.034590 0.000167 0.001329 0.004419 0.001160 0.007854 -0.040229 0.141229 -0.298892 0.430223 0.188275 -0.543015 -0.399317 0.773238 0.431085 -0.000566 -0.004466 -0.015248 0.000207 -0.039212 0.141605 -0.421420 0.870823 -1.692433 0.215711 2.788931 -2.242005 -0.534711 0.981160 -0.000750 -0.005789 -0.020977 0.014123 -0.101850 0.275042 -0.618707 1.150928 -3.055236 2.740461 0.731557 -2.259628 2.713258 -1.946334 -0.001697 -0.013396 -0.045771 -0.001187 -0.099437 0.313062 -0.910456 2.048347 -7.654211 10.896118 -8.457993 4.679690 -1.833272 0.968642 Np p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 2910.4057000 702.6976100 225.0786100 81.0763820 25.4817050 14.9892380 8.7634560 3.6275340 1.8062750 0.6853270 0.2939420 0.1030860 0.0308800 0.000074 0.000571 0.002833 0.007889 0.016924 0.078423 -0.379135 0.599316 0.585818 0.068463 -0.006641 0.002437 -0.000613 -0.000050 -0.000357 -0.001962 -0.004826 -0.018503 -0.012976 0.176745 -0.454712 -0.309977 0.550509 0.592908 0.089135 -0.002985 0.000041 0.000319 0.001581 0.004426 0.013105 0.017707 -0.162078 0.450449 0.211931 -0.977736 0.117858 0.829603 0.194091 -0.000056 -0.000581 -0.002145 -0.008539 -0.008050 -0.064695 0.316591 -0.953170 0.136397 1.744632 -2.017291 0.587087 0.510616 0.000071 0.001368 0.002538 0.021809 -0.034716 0.253922 -0.781878 2.744054 -3.097691 1.384407 0.217493 -1.123741 0.959543 0.000177 0.000774 0.007071 0.008500 0.122498 -0.231971 -0.114067 2.314504 -3.621335 3.627015 -3.108915 1.990453 -1.010203 Np d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 466.3282000 160.0231800 60.9150000 18.4003070 10.8237100 3.7149000 1.8343810 0.8178830 0.2716130 0.0835950 0.000053 0.000378 0.001967 0.026101 -0.088883 0.450510 0.514864 0.165513 0.005948 -0.000023 -0.000042 -0.000019 -0.001193 -0.005670 0.024153 -0.174563 -0.212309 0.223143 0.625237 0.393925 0.000123 -0.000232 0.003035 0.002490 -0.027424 0.273493 0.522366 -1.046262 -0.087927 0.756590 -0.000074 0.001020 -0.000414 0.040781 -0.122611 0.779360 -0.217535 -1.043371 1.373307 -0.882781 0.000036 -0.001497 -0.001560 -0.065881 0.234264 -2.230183 3.338689 -2.228505 1.001273 -0.411698 Np f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 110.5329600 36.9281390 15.1558070 4.9877490 2.4414710 1.1048580 0.4554700 0.1617190 0.000259 0.002616 0.011226 0.135563 0.343223 0.409948 0.302576 0.126175 -0.000345 -0.002481 -0.013651 -0.153312 -0.376542 -0.188029 0.481572 0.565172 0.000807 0.002007 0.026574 0.221980 0.665811 -0.702678 -0.442646 0.786858 -0.000034 0.008155 0.006608 0.405264 0.433415 -1.551287 1.569058 -0.824059 Np g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Np ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 110.5329600 36.9281390 15.1558070 4.9877490 2.4414710 1.1048500 0.000164 0.002792 0.027455 0.145211 0.131272 0.756650 0.001487 -0.000941 0.096459 0.212554 0.904545 -0.875102 -0.001131 0.024975 0.061206 1.249734 -1.493039 0.624891 ******* end ******* Pu ECP ECP60MWB : 60 5 0 24 Q=34., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 18.55968916 662.75624198 1 2 9.47351697 179.41528979 1 2 9.03069065 139.70591217 1 2 7.13879779 56.04590914 1 2 14.04399655 -65.12121611 Pu s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 13367.5230000 1955.3222000 387.2387800 115.7611200 67.5863080 39.4881940 23.0278890 11.2765540 3.1057620 1.6316460 0.6819060 0.3052620 0.0609050 0.0246800 0.000034 0.000226 0.001091 -0.007708 0.055099 -0.268818 0.782460 -1.331226 1.107888 0.398901 0.015457 -0.000295 -0.000074 -0.000182 -0.000020 -0.000156 -0.000486 0.001186 -0.016902 0.114868 -0.395502 0.777726 -1.044568 -0.378943 0.897750 0.504470 0.086759 0.038514 0.000008 0.000065 0.000182 -0.000225 0.005736 -0.043619 0.155756 -0.313127 0.442671 0.189963 -0.539457 -0.411978 0.767131 0.431632 -0.000023 -0.000157 -0.000732 0.003989 -0.027711 0.140234 -0.445478 0.889960 -1.684265 0.184610 2.770608 -2.171369 -0.574504 0.996934 -0.000034 -0.000117 -0.001675 0.016768 -0.077542 0.253040 -0.623875 1.154998 -2.988664 2.723732 0.685285 -2.218222 2.654080 -1.916929 -0.000048 -0.000381 -0.001172 0.001414 -0.028828 0.225486 -0.867193 2.019800 -7.464462 11.140198 -8.851305 4.645467 -1.780346 0.946594 Pu p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 2964.6281000 704.3909300 226.8424300 81.9634700 25.4817050 14.9892380 8.7634560 3.6451710 1.8204090 0.6954460 0.2972810 0.1043570 0.0312250 0.000129 0.001073 0.004934 0.014875 0.029639 0.064975 -0.341840 0.604066 0.566166 0.065768 -0.005821 0.002229 -0.000556 -0.000095 -0.000751 -0.003677 -0.010345 -0.030000 -0.000071 0.148615 -0.477523 -0.270405 0.563099 0.574911 0.085396 -0.002807 0.000083 0.000696 0.003180 0.009741 0.023161 0.009851 -0.149373 0.513429 0.140181 -1.017306 0.213268 0.800400 0.169049 -0.000121 -0.001158 -0.004595 -0.016694 -0.023763 -0.048569 0.281575 -1.042332 0.356810 1.550345 -1.983795 0.673991 0.474250 -0.000226 -0.002422 -0.008559 -0.035704 -0.032176 -0.110969 0.538664 -2.684133 3.373123 -1.896461 0.265130 0.843379 -0.855587 0.000348 0.001524 0.013984 0.016836 0.234133 -0.541257 0.467240 1.415965 -2.836411 3.263251 -3.016409 2.074853 -1.107794 Pu d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 475.6223800 160.5201000 60.9145150 19.4372680 10.0185970 4.0349700 1.9648430 0.8647010 0.2755530 0.0833630 0.000097 0.000403 0.003340 0.019265 -0.082576 0.435317 0.532745 0.170109 0.006077 -0.000122 -0.000060 -0.000025 -0.001777 -0.003836 0.021116 -0.167342 -0.225563 0.237083 0.639097 0.373732 0.000159 -0.000249 0.004224 -0.000064 -0.018930 0.252696 0.544707 -1.054292 -0.059435 0.743676 -0.000057 0.001247 0.000336 0.035785 -0.130959 0.792357 -0.228477 -0.976581 1.311333 -0.878521 0.000001 -0.001992 -0.003412 -0.058552 0.253670 -2.222210 3.211843 -2.095638 0.933535 -0.401190 Pu f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 108.3220800 36.6006770 14.9386250 5.3682640 2.6257520 1.1974600 0.4990010 0.1797190 0.000384 0.003723 0.016442 0.140114 0.349263 0.408176 0.293123 0.116738 -0.000509 -0.003788 -0.020409 -0.165034 -0.390268 -0.157047 0.507422 0.531979 0.001050 0.003521 0.036430 0.224962 0.639036 -0.718440 -0.419502 0.811202 0.000122 0.011469 0.014951 0.447001 0.362254 -1.523415 1.582363 -0.837980 Pu g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Pu ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 108.3220800 36.6006770 14.9386250 5.3682640 2.6257520 1.1974600 0.000124 0.005173 0.034372 0.169138 0.171450 0.801671 0.001668 0.002217 0.117628 0.228253 0.988968 -0.995726 0.001754 -0.038638 -0.077367 -1.433132 1.749722 -0.744460 ******* end ******* Am ECP ECP60MWB : 60 5 0 24 Q=35., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 19.13009648 672.42690848 1 2 9.55914207 180.98363004 1 2 9.16126617 139.03756389 1 2 7.03575463 51.27355314 1 2 14.68133289 -67.61694208 Am s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 14084.9880000 2046.0599000 429.7082900 118.2852400 68.9603430 40.3868660 23.5354640 11.8054890 3.2750700 1.7486870 0.7133150 0.3186590 0.0626800 0.0253000 0.000051 0.000352 0.001329 -0.005672 0.048888 -0.258379 0.799159 -1.356399 1.087085 0.419927 0.019245 -0.001051 0.000039 -0.000253 -0.000032 -0.000246 -0.000701 0.000074 -0.013265 0.107907 -0.402853 0.791853 -1.031727 -0.384179 0.884893 0.502187 0.093729 0.042533 0.000013 0.000104 0.000279 0.000225 0.004333 -0.041481 0.161434 -0.324439 0.443921 0.194082 -0.535580 -0.414695 0.762141 0.432104 -0.000037 -0.000258 -0.000962 0.002857 -0.024379 0.133446 -0.451965 0.899240 -1.658256 0.174289 2.703211 -2.090661 -0.636556 1.034965 -0.000051 -0.000246 -0.001850 0.014762 -0.073028 0.247790 -0.645556 1.193715 -3.013147 2.629283 0.853799 -2.281056 2.625375 -1.889494 -0.000085 -0.000686 -0.001738 -0.004438 -0.007839 0.183671 -0.864518 2.077646 -7.676452 11.096516 -8.527193 4.501684 -1.708635 0.907688 Am p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 3013.9867000 707.5494600 225.1384400 81.2568110 25.7390950 15.0434860 8.7825570 3.8113000 1.8941590 0.7249960 0.3068650 0.1056290 0.0315700 0.000171 0.001442 0.006705 0.019212 0.037645 0.056258 -0.337939 0.597178 0.575113 0.068337 -0.005651 0.002239 -0.000567 -0.000131 -0.001070 -0.005185 -0.014235 -0.036802 0.006973 0.142098 -0.477450 -0.270928 0.558306 0.578713 0.085466 -0.003296 0.000119 0.001023 0.004702 0.013830 0.030051 0.004546 -0.150475 0.538033 0.130363 -1.040533 0.258152 0.785057 0.150576 -0.000176 -0.001665 -0.006902 -0.023139 -0.033405 -0.041443 0.280796 -1.077473 0.424750 1.453339 -1.927158 0.698535 0.455290 -0.000352 -0.003466 -0.013824 -0.048803 -0.064621 -0.055166 0.459539 -2.631409 3.405385 -2.044089 0.442988 0.714241 -0.808509 -0.000482 -0.002388 -0.019899 -0.025454 -0.295860 0.713846 -0.801790 -0.897337 2.357560 -2.955223 2.816570 -2.023245 1.132712 Am d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 484.3387700 149.1364600 62.2431320 23.5886520 10.0544880 4.2667540 2.1143870 0.9358470 0.2794940 0.0831310 0.000103 0.000762 0.002951 0.016120 -0.072397 0.416178 0.534316 0.184743 0.007223 -0.000429 -0.000067 -0.000087 -0.001872 -0.003106 0.016514 -0.153150 -0.234670 0.236253 0.648984 0.371849 0.000186 -0.000300 0.005036 -0.000574 -0.009008 0.216770 0.595712 -1.053263 -0.086623 0.745321 -0.000034 0.001760 -0.000338 0.027768 -0.115381 0.774275 -0.180787 -0.967479 1.252651 -0.860538 -0.000024 -0.003170 -0.002047 -0.050005 0.243988 -2.296674 3.258557 -2.013281 0.841570 -0.375853 Am f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 127.6836500 43.6865510 17.6537490 6.6009260 3.1971760 1.4594050 0.6076560 0.2178980 0.000350 0.003511 0.018352 0.104824 0.330143 0.421775 0.316332 0.130069 -0.000445 -0.003967 -0.022397 -0.131036 -0.383739 -0.229044 0.483951 0.565079 0.001014 0.003266 0.040263 0.158017 0.652021 -0.526360 -0.618884 0.871739 -0.000404 -0.010960 -0.030778 -0.363707 -0.609207 1.695544 -1.559341 0.757899 Am g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Am ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 127.6836500 43.6865510 17.6537490 6.6009260 3.1971760 1.4594050 -0.000026 0.005016 0.030211 0.166814 0.156968 0.816423 0.001690 -0.000587 0.116221 0.164085 1.070253 -1.016998 -0.002826 0.041617 0.051114 1.453119 -1.700595 0.702018 ******* end ******* Cm ECP ECP60MWB : 60 5 0 24 Q=36., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 19.25034634 648.91058192 1 2 9.74566041 185.64663794 1 2 9.26702314 137.84026176 1 2 7.06371412 48.18099636 1 2 15.33052565 -70.11497550 Cm s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 15875.7810000 2422.7108000 430.4777800 121.9435500 68.9603430 40.1815330 23.4628940 12.3842390 3.3535350 1.7823970 0.7222650 0.3230380 0.0641790 0.0257510 0.000169 0.001411 0.005399 -0.003532 0.045967 -0.253633 0.850650 -1.399373 1.101243 0.399668 0.017785 -0.001208 0.000065 -0.000246 -0.000166 -0.001420 -0.005160 -0.001635 -0.012940 0.103933 -0.427149 0.812997 -1.062649 -0.331564 0.891717 0.478530 0.093513 0.043500 0.000074 0.000637 0.002301 0.000972 0.004316 -0.039670 0.170465 -0.331672 0.456234 0.168719 -0.539301 -0.397917 0.760281 0.432841 -0.000228 -0.001925 -0.007238 0.000230 -0.024228 0.128617 -0.475336 0.914899 -1.714153 0.357039 2.498847 -1.982201 -0.690622 1.072331 -0.000325 -0.002669 -0.010753 0.008703 -0.066663 0.235302 -0.682038 1.236045 -3.101453 2.806036 0.708211 -2.223102 2.581211 -1.846269 -0.000684 -0.005978 -0.020610 -0.024161 0.043062 0.041167 -0.710763 1.902617 -7.278596 10.702466 -8.452722 4.571461 -1.751739 0.921879 Cm p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 2986.9197000 707.8285800 227.2795300 82.4590520 26.0991980 15.2725750 8.9208950 3.8895310 1.9259890 0.7373660 0.3108520 0.1069430 0.0319150 0.000214 0.001763 0.008039 0.022429 0.044518 0.047691 -0.329415 0.611387 0.562026 0.064758 -0.005432 0.002062 -0.000528 -0.000169 -0.001355 -0.006379 -0.017247 -0.043042 0.015127 0.130577 -0.487666 -0.249330 0.566192 0.568212 0.082414 -0.003057 0.000161 0.001357 0.006079 0.017558 0.036907 -0.001810 -0.146811 0.583005 0.072208 -1.047757 0.311716 0.762258 0.138366 0.000244 0.002206 0.009126 0.029228 0.044768 0.028538 -0.266257 1.151198 -0.592626 -1.293912 1.882580 -0.756721 -0.419088 -0.000502 -0.004423 -0.018932 -0.058329 -0.112532 0.057877 0.270100 -2.475314 3.446443 -2.315058 0.752880 0.514772 -0.732374 -0.000627 -0.002982 -0.024882 -0.029539 -0.365306 0.918955 -1.185816 -0.251051 1.724215 -2.576837 2.646594 -2.023024 1.180630 Cm d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 520.6816800 169.8134500 64.1176690 22.1469770 10.3454390 4.3757690 2.1346170 0.9412550 0.2834340 0.0828990 0.000121 0.000670 0.004544 0.019298 -0.067833 0.436289 0.527307 0.169032 0.006305 -0.000318 -0.000068 -0.000104 -0.002252 -0.003895 0.013710 -0.156957 -0.213757 0.235788 0.625883 0.401157 0.000177 -0.000088 0.005377 0.001680 -0.008313 0.252310 0.542597 -1.050384 -0.074728 0.723444 -0.000030 0.001631 0.001301 0.035976 -0.124389 0.851517 -0.345157 -0.846213 1.217571 -0.839431 -0.000182 -0.001929 -0.008551 -0.043845 0.184415 -2.116373 3.124365 -2.028516 0.891494 -0.400976 Cm f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 126.6915900 43.0139670 17.3556050 6.7439870 3.2418500 1.4799020 0.6179640 0.2229580 0.000491 0.004920 0.024924 0.125625 0.348198 0.415897 0.294793 0.113807 -0.000538 -0.004913 -0.026500 -0.133586 -0.368370 -0.191386 0.468525 0.587943 0.001178 0.006937 0.051755 0.229049 0.609110 -0.590196 -0.548460 0.824074 0.000247 0.016763 0.032367 0.458661 0.379930 -1.539591 1.552896 -0.793277 Cm g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for cm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 126.6915900 43.0139670 17.3556050 6.7439870 3.2418500 1.4799020 -0.000006 0.006380 0.035698 0.172858 0.196470 0.778163 -0.001507 -0.003488 -0.122506 -0.207734 -0.998813 1.019189 0.002532 -0.045613 -0.071741 -1.401337 1.706225 -0.732088 ******* end ******* Bk ECP ECP60MWB : 60 5 0 24 Q=37., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 20.28537610 696.47512220 1 2 9.86839647 188.76026572 1 2 8.91655740 124.93583585 1 2 7.02500314 45.21650778 1 2 15.99180528 -72.61718880 Bk s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 16551.2350000 2509.6207000 465.9471000 125.4457900 73.0715540 42.7568240 24.9217020 12.8738010 3.5134310 1.8452000 0.7587790 0.3373950 0.0664490 0.0265050 0.000119 0.000947 0.003575 -0.004513 0.048426 -0.258695 0.832583 -1.385090 1.113951 0.393865 0.015612 -0.000663 -0.000053 -0.000206 -0.000096 -0.000797 -0.002762 -0.001133 -0.012410 0.105695 -0.418034 0.807015 -1.073280 -0.325725 0.891438 0.477955 0.096380 0.046250 0.000042 0.000346 0.001182 0.000757 0.003968 -0.040558 0.167844 -0.331270 0.462873 0.167248 -0.538060 -0.398748 0.751927 0.438128 -0.000123 -0.000997 -0.003633 0.000592 -0.020838 0.125080 -0.460752 0.910298 -1.739060 0.393762 2.444173 -1.938273 -0.702215 1.072943 -0.000173 -0.001336 -0.005462 0.008600 -0.057421 0.217603 -0.645484 1.219798 -3.115440 2.863084 0.613657 -2.161941 2.537865 -1.819683 -0.000338 -0.003014 -0.008649 -0.032782 0.090995 -0.043654 -0.583128 1.804353 -7.098500 10.627779 -8.522385 4.555250 -1.742825 0.918147 Bk p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 3521.8716000 810.4576700 248.2942700 86.1076190 26.9015480 15.4268430 9.0334180 4.0075550 1.9842380 0.7629580 0.3201100 0.1081710 0.0322600 0.000212 0.001887 0.009590 0.027990 0.052244 0.043216 -0.322155 0.606258 0.562870 0.066443 -0.005274 0.002043 -0.000531 -0.000175 -0.001535 -0.007979 -0.022865 -0.050823 0.020322 0.120012 -0.489960 -0.240060 0.561753 0.568736 0.083041 -0.003664 0.000177 0.001600 0.008036 0.024103 0.047147 -0.009002 -0.138630 0.612709 0.037517 -1.055574 0.352226 0.746836 0.120827 0.000275 0.002618 0.012505 0.040080 0.063708 0.011032 -0.241212 1.204867 -0.732076 -1.144708 1.813673 -0.793619 -0.381321 -0.000560 -0.005073 -0.025589 -0.076978 -0.163629 0.157599 0.070065 -2.245420 3.394106 -2.496562 0.996013 0.338706 -0.665768 -0.000660 -0.003749 -0.030586 -0.047841 -0.413463 1.076834 -1.598761 0.499192 0.997880 -2.107431 2.358635 -1.933617 1.199502 Bk d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 531.1367700 163.9052300 63.7407590 24.9310090 10.4605640 4.4624290 2.2222800 0.9942550 0.2873750 0.0826670 0.000163 0.001322 0.005995 0.022530 -0.037824 0.426371 0.511952 0.175702 0.007450 -0.000564 -0.000089 -0.000317 -0.003077 -0.005469 0.002285 -0.154766 -0.215885 0.247115 0.640546 0.382697 0.000219 0.000255 0.007223 0.005048 0.012619 0.245966 0.552899 -1.073895 -0.041606 0.706030 0.000023 0.002427 0.002441 0.037690 -0.094840 0.896072 -0.467657 -0.729826 1.149214 -0.834025 -0.000361 -0.002625 -0.013800 -0.039527 0.093027 -2.028628 3.141714 -2.037916 0.879906 -0.415925 Bk f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 141.2183700 48.1601420 19.4533570 7.8047790 3.6637200 1.6650340 0.6911300 0.2468340 0.000487 0.004978 0.026502 0.112547 0.339334 0.421601 0.306386 0.122191 -0.000543 -0.005319 -0.029079 -0.126075 -0.373225 -0.211187 0.463402 0.590297 0.001105 0.007598 0.053165 0.206619 0.611881 -0.534394 -0.594483 0.839574 0.000183 0.018959 0.037502 0.446550 0.424815 -1.548964 1.515187 -0.758279 Bk g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Bk ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 141.2183700 48.1601420 19.4533570 7.8047790 3.6637200 1.6650340 -0.000078 0.006014 0.031501 0.160843 0.196006 0.752332 0.001373 0.002763 0.114955 0.188626 0.985373 -0.988322 -0.003228 0.047823 0.048628 1.352359 -1.605492 0.689758 ******* end ******* Cf ECP ECP60MWB : 60 5 0 24 Q=38., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 22.27163201 823.74657643 1 2 8.80079915 173.07043952 1 2 9.31115746 125.56875116 1 2 6.62957784 34.95259623 1 2 16.66536973 -75.12525493 Cf s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 16647.3720000 2623.8964000 496.0410000 134.8879500 78.5715630 45.9577740 26.9969990 13.7039830 3.6349960 1.8714810 0.7943540 0.3493620 0.0681970 0.0271200 0.000029 0.000192 0.000957 -0.007195 0.055859 -0.289830 0.860824 -1.380296 1.125429 0.372776 0.014005 -0.000404 -0.000113 -0.000185 -0.000016 -0.000125 -0.000431 0.001264 -0.018077 0.126308 -0.436329 0.798431 -1.066818 -0.315713 0.875748 0.490428 0.100610 0.049689 0.000007 0.000053 0.000166 -0.000303 0.006516 -0.049923 0.177722 -0.331129 0.462363 0.168030 -0.528530 -0.413932 0.742137 0.446384 -0.000019 -0.000154 -0.000485 0.000437 -0.014334 0.118702 -0.442119 0.868058 -1.685994 0.393033 2.320986 -1.791448 -0.802951 1.131769 -0.000033 -0.000239 -0.000943 0.002543 -0.024860 0.160731 -0.579441 1.176267 -3.140401 2.990207 0.483312 -2.103184 2.461786 -1.758858 -0.000047 -0.000911 0.001462 -0.062472 0.231693 -0.347234 -0.173261 1.433623 -6.560796 10.399160 -8.662328 4.544331 -1.752633 0.926362 Cf p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 3773.8155000 886.0424100 282.2816800 104.5759900 41.7063820 18.0070660 7.4848340 4.3771120 2.0338360 0.7870870 0.3257720 0.1094430 0.0326050 0.000424 0.003635 0.017387 0.049940 0.064607 0.085048 -0.370083 0.537925 0.656124 0.101607 -0.007811 0.002947 -0.000786 -0.000509 -0.004262 -0.021022 -0.058447 -0.084280 -0.058026 0.162319 -0.501655 -0.252551 0.522859 0.567825 0.088377 -0.003781 0.000742 0.006254 0.030720 0.086340 0.122941 0.075259 -0.133654 0.706615 -0.177026 -0.943568 0.493169 0.620143 0.081167 0.001186 0.010018 0.049261 0.139210 0.197781 0.096557 0.062799 0.779334 -1.180483 0.053820 1.065845 -0.835629 -0.211018 0.001215 0.009992 0.050874 0.138905 0.213435 0.026582 0.665477 -0.375917 -1.322290 2.350017 -1.779416 0.364695 0.467729 -0.001248 -0.009753 -0.053117 -0.136978 -0.232921 0.085577 -1.904977 4.017427 -3.057494 1.182888 0.191273 -0.939011 0.859439 Cf d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 565.2815300 171.5036300 65.7630400 25.8724960 11.6681370 4.6708790 2.3152550 1.0328710 0.2913150 0.0824350 0.000178 0.001515 0.006946 0.024877 -0.026533 0.429804 0.505735 0.171296 0.006951 -0.000521 -0.000094 -0.000372 -0.003461 -0.005740 -0.001890 -0.152773 -0.205038 0.246633 0.644367 0.381855 -0.000251 -0.000492 -0.008992 -0.006501 -0.023745 -0.261877 -0.517732 1.067058 0.027230 -0.689608 0.000147 0.002980 0.007349 0.043965 -0.055103 0.916901 -0.594628 -0.599944 1.082199 -0.817096 -0.000839 -0.003525 -0.032445 -0.037077 -0.067095 -1.703799 2.876648 -1.955382 0.882500 -0.436755 Cf f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 134.7479100 46.6621840 19.3047410 8.2324870 3.8263470 1.7396960 0.7240030 0.2597090 0.000842 0.008060 0.039767 0.137487 0.346470 0.410120 0.292548 0.115152 -0.001036 -0.009852 -0.049191 -0.170212 -0.382071 -0.140160 0.491137 0.538924 0.001978 0.016389 0.088289 0.279560 0.502523 -0.627025 -0.445972 0.818909 0.001869 0.037198 0.096734 0.573568 -0.000311 -1.198957 1.426868 -0.781533 Cf g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Cf ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 134.7479100 46.6621840 19.3047410 8.2324870 3.8263470 1.7396960 -0.000093 0.007937 0.034048 0.162010 0.217449 0.678319 -0.001394 -0.007426 -0.122277 -0.219446 -0.853108 0.928446 0.002392 -0.054902 -0.095255 -1.174499 1.494341 -0.675915 ******* end ******* Es ECP ECP60MWB : 60 5 0 24 Q=39., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 25.23943442 1109.05253371 1 2 8.57450440 175.31877724 1 2 9.45460730 124.58681414 1 2 6.27339051 29.55192708 1 2 17.35145618 -77.64107478 Es s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 17331.3430000 2753.3231000 505.8595000 149.8755000 87.3017370 50.9046260 29.7499720 14.3504750 3.8100590 1.9062010 0.8487770 0.3674420 0.0708600 0.0280620 0.000007 0.000006 0.000467 -0.010062 0.070653 -0.333329 0.882161 -1.385967 1.142800 0.367968 0.009169 0.000765 -0.000374 -0.000094 -0.000003 -0.000009 -0.000158 0.003657 -0.029678 0.157879 -0.454867 0.798206 -1.048576 -0.353315 0.869987 0.514176 0.106678 0.052080 0.000001 0.000004 0.000055 -0.001359 0.011738 -0.064694 0.189512 -0.337279 0.460274 0.193700 -0.529822 -0.437318 0.739053 0.449088 -0.000002 -0.000024 -0.000017 0.001040 -0.017882 0.126019 -0.406367 0.776649 -1.429123 0.135378 2.205825 -1.500652 -1.062912 1.302875 -0.000005 -0.000053 -0.000074 0.001076 -0.022937 0.175361 -0.594726 1.208701 -3.088851 2.769229 0.823667 -2.316923 2.371889 -1.641965 0.000019 -0.000549 0.004371 -0.072728 0.257328 -0.358239 -0.170095 1.436604 -6.423359 10.668373 -9.038908 4.473255 -1.670175 0.870547 Es p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 3873.6117000 912.4062200 291.6587600 108.1173300 42.5699880 16.4589790 7.6589710 4.4683680 2.0621960 0.8045150 0.3308840 0.1107140 0.0329500 0.000520 0.004428 0.021062 0.060375 0.080643 0.110794 -0.373517 0.453072 0.693905 0.126345 -0.009037 0.003502 -0.000941 -0.000725 -0.006038 -0.029503 -0.082309 -0.119401 -0.087220 0.166483 -0.476170 -0.250374 0.484925 0.570547 0.096546 -0.004040 0.001416 0.011833 0.057906 0.162667 0.234294 0.129941 -0.018962 0.640831 -0.483086 -0.664795 0.602654 0.406043 0.036250 -0.001300 -0.010850 -0.053359 -0.150280 -0.216115 -0.080902 -0.298995 -0.115737 1.112728 -0.820635 -0.445183 0.864799 0.122021 0.001003 0.008139 0.041642 0.113490 0.173102 -0.017878 0.784423 -1.077141 -0.547634 2.086555 -1.980258 0.653209 0.403301 -0.001211 -0.009967 -0.051183 -0.145066 -0.194560 0.038539 -1.581632 4.039201 -3.643907 1.992715 -0.495276 -0.524825 0.690737 Es d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 594.6220800 179.5622300 68.0299360 26.5840670 12.2977470 4.8055740 2.3654940 1.0554950 0.2952560 0.0822030 0.000201 0.001690 0.008194 0.027493 -0.016741 0.435888 0.499496 0.165583 0.006590 -0.000511 -0.000095 -0.000416 -0.003677 -0.006191 -0.005123 -0.145080 -0.182330 0.224128 0.617832 0.430619 -0.000278 -0.000751 -0.010521 -0.009258 -0.031521 -0.282880 -0.478802 1.043405 0.068970 -0.678736 0.000278 0.003445 0.012927 0.048004 -0.023550 0.955761 -0.726197 -0.489935 1.032390 -0.773985 -0.001245 -0.004600 -0.049629 -0.034693 -0.178705 -1.434745 2.657928 -1.916942 0.910183 -0.454801 Es f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 133.9653200 46.5171110 19.3975880 8.4730600 3.9173310 1.7821200 0.7444750 0.2688460 0.001159 0.010871 0.051539 0.158273 0.353304 0.400791 0.278391 0.105741 -0.001475 -0.014099 -0.066554 -0.200937 -0.377186 -0.082469 0.504695 0.505115 0.002819 0.025118 0.117450 0.328766 0.410818 -0.691818 -0.321167 0.788674 0.003840 0.052605 0.143157 0.609883 -0.279438 -0.926631 1.350498 -0.804054 Es g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Es ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 133.9653200 46.5171110 19.3975880 8.4730600 3.9173310 1.7821200 -0.000050 0.008804 0.036551 0.159295 0.225608 0.587801 -0.001290 -0.010720 -0.120806 -0.234587 -0.708967 0.841954 0.001249 -0.053492 -0.126525 -0.972953 1.326963 -0.627638 ******* end ******* Fm ECP ECP60MWB : 60 5 0 24 Q=40., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 26.49971356 1201.22279983 1 2 8.45509135 179.58021904 1 2 9.52611052 122.51530386 1 2 6.48364925 29.49963960 1 2 18.05016051 -80.16520155 Fm s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 18163.6760000 2828.3105000 507.7169800 156.0715400 90.9109000 53.1742710 30.9912370 14.9129460 3.9595710 1.9909890 0.8858150 0.3812720 0.0736300 0.0290210 0.000006 0.000000 0.000487 -0.010626 0.074189 -0.341937 0.893390 -1.392880 1.135213 0.373274 0.012739 -0.000007 -0.000245 -0.000162 -0.000002 -0.000005 -0.000173 0.004106 -0.032112 0.163491 -0.461061 0.799519 -1.034176 -0.363158 0.855447 0.522147 0.112379 0.056006 0.000001 0.000003 0.000062 -0.001577 0.013020 -0.068455 0.196090 -0.344626 0.461547 0.203500 -0.528000 -0.451694 0.731720 0.456448 -0.000001 -0.000023 0.000028 0.000608 -0.016168 0.118532 -0.383545 0.730288 -1.307079 0.036868 2.113368 -1.337788 -1.194550 1.384564 0.000005 0.000067 -0.000049 0.000539 0.018429 -0.172500 0.607548 -1.246422 3.161472 -2.743673 -0.971734 2.397209 -2.306934 1.563970 0.000018 -0.000650 0.005270 -0.084022 0.298294 -0.434738 -0.088424 1.388924 -6.451700 10.682830 -8.969739 4.417710 -1.644161 0.850154 Fm p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 4083.6123000 965.8895300 309.6521400 114.7864900 44.8618560 15.6818090 8.1398770 4.7422950 2.1558220 0.8493500 0.3433290 0.1119290 0.0332950 0.000567 0.004799 0.022810 0.066360 0.091087 0.144761 -0.372297 0.328607 0.744952 0.165059 -0.009494 0.004060 -0.001119 -0.000884 -0.007322 -0.035778 -0.101199 -0.149751 -0.128878 0.199032 -0.439914 -0.277287 0.428239 0.591540 0.110472 -0.005273 0.001789 0.014810 0.072786 0.206568 0.304654 0.179035 0.009257 0.524833 -0.613540 -0.423204 0.606910 0.260998 0.010585 -0.001029 -0.008499 -0.042120 -0.119836 -0.175910 -0.047095 -0.320812 0.116590 1.036685 -1.094127 -0.190015 0.887262 0.074983 0.000872 0.006941 0.036211 0.099023 0.153009 -0.070306 0.832225 -1.242414 -0.364571 1.960900 -1.975191 0.756430 0.350757 -0.001189 -0.009815 -0.050459 -0.148145 -0.184291 0.087196 -1.518266 3.967519 -3.711898 2.201395 -0.715915 -0.346200 0.620098 Fm d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 617.5523800 186.9419900 70.5496470 28.2604220 12.8268930 5.0009440 2.4607610 1.1022180 0.2991960 0.0819710 0.000222 0.002024 0.009223 0.030408 -0.004981 0.429051 0.497951 0.166829 0.007041 -0.000700 -0.000101 -0.000510 -0.003991 -0.007005 -0.009089 -0.137375 -0.175481 0.215696 0.614240 0.444851 -0.000320 -0.001125 -0.012447 -0.012839 -0.042876 -0.293112 -0.463719 1.040528 0.074624 -0.661989 0.000398 0.004363 0.018074 0.053901 0.004254 0.977035 -0.827146 -0.382591 0.975828 -0.753132 -0.001626 -0.007585 -0.066565 -0.051457 -0.251078 -1.226379 2.478023 -1.854578 0.903140 -0.466310 Fm f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 137.3555800 47.8495210 20.0653780 8.8417860 4.1072480 1.8742520 0.7853210 0.2844250 0.001276 0.011742 0.054576 0.163853 0.354508 0.397095 0.274490 0.103550 -0.001650 -0.015794 -0.072295 -0.212409 -0.375133 -0.061804 0.506243 0.493954 0.003350 0.029695 0.129032 0.355154 0.366677 -0.716216 -0.264671 0.768689 0.005490 0.061349 0.167896 0.623898 -0.416413 -0.780549 1.298525 -0.809137 Fm g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Fm ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 137.3555800 47.8495210 20.0653780 8.8417860 4.1072480 1.8742520 -0.000021 0.008406 0.034854 0.146948 0.213152 0.503918 -0.001220 -0.011430 -0.114519 -0.231030 -0.617036 0.773067 0.000583 -0.050994 -0.136082 -0.857249 1.217520 -0.589632 ******* end ******* Md ECP ECP60MWB : 60 5 0 24 Q=41., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 26.25702941 1099.41031834 1 2 9.14467744 192.25142777 1 2 9.76984978 129.19158391 1 2 6.96753140 34.32932133 1 2 18.76179172 -82.70015285 Md s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 19611.0120000 2828.3105000 515.0879900 157.6440400 91.8291920 53.7409150 31.2846000 15.3172650 4.1363810 2.0975140 0.9035760 0.3907860 0.0748900 0.0293690 0.000010 0.000040 0.000577 -0.009725 0.068208 -0.321860 0.881711 -1.401593 1.131123 0.384888 0.012432 0.000118 -0.000283 -0.000141 -0.000005 -0.000030 -0.000189 0.003096 -0.026892 0.148967 -0.452642 0.809502 -1.049174 -0.343848 0.863519 0.502037 0.109958 0.055260 0.000002 0.000013 0.000065 -0.001095 0.010490 -0.061001 0.189234 -0.343568 0.461751 0.187956 -0.524072 -0.430599 0.731700 0.452723 -0.000004 -0.000046 -0.000056 0.000498 -0.014557 0.112154 -0.385437 0.751759 -1.359573 0.125353 2.074239 -1.372702 -1.148998 1.355428 -0.000012 -0.000109 -0.000250 0.000974 -0.021972 0.171733 -0.612521 1.265682 -3.189819 2.763650 0.927219 -2.345940 2.296706 -1.568598 -0.000006 -0.000757 0.004445 -0.079675 0.285172 -0.421255 -0.102754 1.422548 -6.477914 10.352352 -8.588508 4.358034 -1.626071 0.843118 Md p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 4147.5155000 979.3568100 313.8564000 116.6449600 45.9987830 17.6471890 8.1398770 4.7431990 2.1836480 0.8453780 0.3451410 0.1132570 0.0336450 0.000558 0.004715 0.022177 0.062709 0.081714 0.112385 -0.381717 0.451902 0.698988 0.126995 -0.009282 0.003573 -0.000973 -0.000815 -0.006749 -0.032628 -0.089664 -0.127269 -0.091044 0.167329 -0.476204 -0.237715 0.479474 0.565973 0.096772 -0.004656 0.001684 0.013959 0.067685 0.187050 0.263843 0.137703 0.029563 0.588670 -0.576897 -0.533818 0.618023 0.326184 0.021757 -0.001273 -0.010529 -0.051432 -0.142171 -0.200885 -0.062250 -0.354949 0.067878 1.037387 -1.001775 -0.243391 0.857575 0.090061 -0.000991 -0.007928 -0.040525 -0.107693 -0.162671 0.035611 -0.848966 1.300937 0.269227 -1.912978 1.976140 -0.756645 -0.346011 -0.001232 -0.010402 -0.051168 -0.149270 -0.174244 -0.008521 -1.420050 3.974254 -3.799544 2.298136 -0.826352 -0.286822 0.584977 Md d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 606.2289600 185.6486500 72.5473790 29.0092230 12.3409130 5.0625740 2.4909050 1.1147030 0.3037000 0.0817390 0.000259 0.002071 0.009270 0.030078 -0.006221 0.443106 0.490617 0.160602 0.006493 -0.000543 -0.000117 -0.000526 -0.004039 -0.007300 -0.009432 -0.143280 -0.174482 0.227975 0.618999 0.434823 -0.000343 -0.001099 -0.011748 -0.013757 -0.040941 -0.308799 -0.442163 1.053066 0.032576 -0.646284 0.000397 0.004117 0.015414 0.050759 -0.005130 1.030425 -0.933236 -0.296673 0.942254 -0.748139 -0.001554 -0.004859 -0.054470 -0.033548 -0.246170 -1.235543 2.498527 -1.881743 0.929806 -0.485641 Md f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 140.7004900 48.8912410 20.4074440 8.8990700 4.1615970 1.9022500 0.7980170 0.2894390 0.001287 0.011791 0.054223 0.166650 0.361090 0.394660 0.267859 0.100095 -0.001680 -0.015811 -0.071760 -0.218518 -0.381748 -0.038868 0.513426 0.478954 0.003082 0.028161 0.121929 0.361880 0.360369 -0.739660 -0.232093 0.766799 0.004378 0.056730 0.153322 0.658522 -0.461315 -0.746940 1.290578 -0.814867 Md g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Md ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 140.7004900 48.8912410 20.4074440 8.8990700 4.1615970 1.9022500 0.000041 0.011671 0.051352 0.204347 0.300917 0.658864 -0.001538 -0.015562 -0.149318 -0.314842 -0.779080 1.014937 0.000816 -0.063686 -0.180792 -1.156574 1.656761 -0.807268 ******* end ******* No ECP ECP60MWB : 60 5 0 24 Q=42., MEFIT, WB, Ref 21. 1 2 1.00000000 0.00000000 1 2 26.78877434 1099.41255114 1 2 9.67194189 203.31904971 1 2 9.65954537 127.62744557 1 2 6.60473647 31.66186279 1 2 19.48652544 -85.24736741 No s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 20317.6020000 2843.5753000 585.2935900 162.4986900 94.6570720 55.3136870 32.2807780 15.7349870 4.3263960 2.2237610 0.9353960 0.4040610 0.0767950 0.0299870 0.000014 0.000059 0.000570 -0.009299 0.066683 -0.318129 0.871104 -1.400226 1.117913 0.403289 0.014882 -0.000751 -0.000081 -0.000113 -0.000007 -0.000043 -0.000200 0.002814 -0.025799 0.146794 -0.448941 0.816087 -1.048312 -0.355763 0.869284 0.505641 0.099870 0.048249 0.000003 0.000018 0.000066 -0.000885 0.009396 -0.057148 0.179508 -0.332118 0.441686 0.189303 -0.515353 -0.415601 0.740029 0.444512 -0.000008 -0.000078 -0.000095 -0.000126 -0.013247 0.117950 -0.419562 0.843855 -1.566116 0.240314 2.263447 -1.649187 -0.892025 1.183318 -0.000019 -0.000136 -0.000465 0.002722 -0.028432 0.182570 -0.618361 1.284623 -3.340524 3.091323 0.476583 -2.044778 2.317771 -1.651185 -0.000024 -0.000899 0.003234 -0.074260 0.270872 -0.404392 -0.110868 1.446285 -6.558336 10.167427 -8.289446 4.313426 -1.687780 0.903009 No p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 4217.4053000 998.5315900 320.8273800 119.6254900 47.3312430 18.9004990 8.3485920 4.8751160 2.2388600 0.8594940 0.3488600 0.1145290 0.0339850 0.000562 0.004716 0.021917 0.060825 0.076992 0.101226 -0.391268 0.503505 0.680730 0.112055 -0.009943 0.003100 -0.000890 -0.000811 -0.006667 -0.031834 -0.085885 -0.119029 -0.078423 0.159521 -0.489758 -0.219086 0.498268 0.555376 0.091195 -0.004592 0.001635 0.013468 0.064412 0.174848 0.240653 0.118879 0.015722 0.632292 -0.552331 -0.579977 0.606675 0.373491 0.024784 -0.001368 -0.011253 -0.054152 -0.147035 -0.202683 -0.064988 -0.314584 -0.070389 1.054232 -0.840935 -0.401336 0.895371 0.096503 -0.001182 -0.009394 -0.047357 -0.123096 -0.183871 0.033147 -0.936054 1.398119 0.260150 -1.947942 2.009635 -0.809748 -0.251295 0.001289 0.011099 0.052222 0.154604 0.163330 0.065308 1.342909 -3.961246 3.913441 -2.531978 1.101804 0.076871 -0.476972 No d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 632.0310200 193.1880200 74.2240480 29.7749120 12.4671200 5.0628600 2.4813100 1.1123690 0.3070780 0.0815070 0.000287 0.002402 0.010889 0.034014 0.006614 0.452801 0.479702 0.152745 0.006279 -0.000484 -0.000134 -0.000690 -0.004891 -0.009294 -0.014871 -0.155575 -0.170922 0.252876 0.611345 0.428865 -0.000357 -0.001480 -0.012973 -0.018338 -0.049056 -0.338869 -0.383724 1.049951 -0.017528 -0.629947 0.000474 0.004190 0.018826 0.050454 0.032400 1.027968 -1.047518 -0.174285 0.901838 -0.737953 -0.001527 -0.004079 -0.055000 -0.024202 -0.295781 -1.087708 2.384734 -1.886105 0.973607 -0.512837 No f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 143.5125300 49.9973740 20.9864040 9.2706100 4.2972670 1.9639700 0.8250730 0.2999390 0.001538 0.013942 0.062428 0.175745 0.360206 0.388546 0.264527 0.101226 -0.002337 -0.021887 -0.095540 -0.266936 -0.407754 0.051878 0.547534 0.370882 0.003319 0.030941 0.126300 0.349081 0.283633 -0.782901 -0.094118 0.779609 0.004489 0.058836 0.162018 0.627529 -0.498921 -0.679286 1.280465 -0.849868 No g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for No ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 143.5125300 49.9973740 20.9864040 9.2706100 4.2972670 1.9639700 0.000101 0.013119 0.057311 0.214754 0.323530 0.628256 -0.001570 -0.018367 -0.156137 -0.332929 -0.729237 1.013933 0.000588 -0.066013 -0.198070 -1.104941 1.642292 -0.822351 ******* end ******* Lr ECP ECP60MWB : 60 5 0 24 Q=43., MEFIT, WB, Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 1 2 1.00000000 0.00000000 1 2 26.29392783 1010.35204266 1 2 11.11535047 228.20549149 1 2 11.56320715 178.32498818 1 2 7.92353804 48.14926090 1 2 20.22453342 -87.80798252 Lr s ECP60ANO : 14 6 1.14 1.14 1.14 1.14 1.14 1.14 (14s)/[6s] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 21479.8290000 2867.2390000 589.5939400 155.1926600 90.3864550 53.1685030 31.2755900 16.4868630 4.4243630 2.2774990 0.9726080 0.4367290 0.0957310 0.0368400 0.000036 0.000270 0.000987 -0.005842 0.054344 -0.308713 0.968619 -1.500078 1.155981 0.370513 0.011952 -0.000738 0.000080 -0.000024 -0.000022 -0.000189 -0.000478 0.000017 -0.015046 0.133562 -0.502070 0.891660 -1.143957 -0.291522 0.894921 0.496584 0.075913 0.034834 0.000009 0.000076 0.000173 0.000292 0.004542 -0.048886 0.192010 -0.348613 0.470164 0.155678 -0.533279 -0.428476 0.767457 0.457917 -0.000025 -0.000220 -0.000477 -0.001652 -0.006694 0.108475 -0.462786 0.890927 -1.669613 0.468674 2.094212 -1.543134 -1.022738 1.277898 -0.000043 -0.000323 -0.001146 0.003660 -0.033230 0.201591 -0.719311 1.358525 -3.312431 3.001037 0.842329 -2.536120 2.523836 -1.650460 -0.000070 -0.001182 0.001525 -0.071703 0.270641 -0.409514 -0.193473 1.545258 -6.778736 10.842850 -9.328489 5.076910 -1.874347 0.889449 Lr p ECP60ANO : 13 6 1.13 1.13 1.13 1.13 1.13 1.13 (13p)/[6p] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 4238.5059000 998.6870500 320.9324900 119.7057600 47.4444930 21.4402100 9.7782530 5.1272100 2.4451400 0.9106450 0.3745010 0.1158350 0.0343310 0.000422 0.003540 0.016109 0.043230 0.049831 0.081668 -0.369572 0.566341 0.635090 0.081206 -0.009122 0.002439 -0.000727 -0.000472 -0.003848 -0.018167 -0.046706 -0.063433 -0.039135 0.162722 -0.510846 -0.236448 0.559024 0.559867 0.069214 -0.004901 0.000143 0.001167 0.005509 0.014190 0.019299 0.010787 -0.041662 0.151439 0.044943 -0.193941 -0.218620 0.328521 0.808095 -0.000860 -0.007096 -0.033161 -0.086881 -0.114637 -0.060537 0.202150 -1.021900 0.444603 1.106594 -1.007612 -0.414359 0.554117 -0.001198 -0.009809 -0.046368 -0.120133 -0.165118 -0.040513 0.024675 -1.205874 1.766643 -0.749379 -0.613314 1.302487 -0.795713 0.001457 0.010898 0.057231 0.128610 0.243124 -0.154026 0.860842 -0.363821 -1.306709 2.518719 -2.418322 1.522264 -0.673232 Lr d ECP60ANO : 10 5 1.10 1.10 1.10 1.10 1.10 (10d)/[5d] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 694.2293600 229.0277000 85.8693850 33.3148790 14.5941350 5.1541650 2.4305840 1.0353480 0.3098980 0.0808860 0.000100 0.001060 0.004097 0.020312 -0.044205 0.519052 0.484172 0.112180 0.001757 0.000173 -0.000053 -0.000195 -0.001847 -0.003900 0.005851 -0.162685 -0.130282 0.232948 0.543674 0.511911 -0.000143 -0.000427 -0.004873 -0.008483 0.010483 -0.405673 -0.290212 1.023246 -0.002666 -0.607807 0.000107 0.001451 0.005011 0.024207 -0.047673 0.986876 -0.881473 -0.331697 1.015779 -0.740053 -0.000826 0.001000 -0.024749 0.015718 -0.082021 -1.476948 2.556228 -1.929172 1.007238 -0.464696 Lr f ECP60ANO : 8 4 1.8 1.8 1.8 1.8 (8f)/[4f] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 133.9617600 46.7943130 19.6420100 8.4847070 4.1328250 1.9476120 0.8512390 0.3267800 0.001556 0.013155 0.054599 0.178864 0.369059 0.379855 0.249856 0.088259 -0.002385 -0.019934 -0.083626 -0.283606 -0.430220 0.098836 0.570893 0.318572 0.002685 0.024300 0.093043 0.363605 0.295443 -0.848320 -0.045914 0.802923 0.003065 0.045451 0.111279 0.717779 -0.516447 -0.784197 1.420818 -0.928427 Lr g ECP60ANO : 6 3 1.6 1.6 1.6 (6g)/[3g] for Lr ECP60MWB; Xiaoyan Cao, Michael Dolg, H. Stoll, J. Chem. Phys. 118 (2003) 487. 133.9617600 46.7943130 19.6420100 8.4847070 4.1328250 1.9476120 0.000337 0.015360 0.066630 0.230802 0.312796 0.609416 -0.001932 -0.019848 -0.160062 -0.333230 -0.707356 1.029883 0.000289 -0.062341 -0.176331 -1.184865 1.790520 -0.894273 ******* end *******