: Permission to use the information contained in this document (the : "Information") is granted without fee. The Information is a : proprietary product of Oxford Molecular, Ltd., and : all rights not specifically granted by this license shall remain : in Oxford Molecular, Ltd. : : THE INFORMATION IS MADE AVAILABLE "AS IS", AND ALL EXPRESS AND : IMPLIED WARRANTIES, INCLUDING THE IMPLIED WARRANTIES OF FITNESS : FOR A PARTICULAR PURPOSE, MERCHANTABILITY, AND FREEDOM FROM : VIOLATION OF THIRD PARTY INTELLECTUAL PROPERTY RIGHTS, ARE HEREBY : DISCLAIMED AND EXCLUDED BY Oxford Molecular, Ltd. Oxford Molecular, : Ltd. WILL NOT BE LIABLE IN ANY EVENT FOR ANY CONSEQUENTIAL, : SPECIAL, INCIDENTAL, OR INDIRECT DAMAGES ARISING OUT OF OR IN : CONNECTION WITH THE INFORMATION OR ITS USE BY ANY PERSON, OR ANY : FAILURE OR NEGLIGENCE ON THE PART OF Oxford Molecular, Ltd., EXCEPT : FOR THE GROSS NEGLIGENCE OR WILLFUL MISCONDUCT OF Oxford Molecular. : : DGauss Version 4.0 : : (C) Copyright 1996, 1997 Oxford Molecular, Ltd. : : =========================================== : DGauss Version 2.0, 2.1, 2.3 : : =========================================== : LSD basis sets developed by : Nathalie Godbout and Jan Andzelm : input format by M. Kohout : input of Gaussian basis sets by M. Kohout and Ilene Carpenter : : INTRODUCTION : This document contains the basis sets used by DGauss for performing DFT : calculations in a Gaussian basis. General references for DGauss may be : found in: : : J. Andzelm and E. Wimmer, J. Chem. Phy. 96, 1290 (1992). : J. Andzelm in 'Density Functional Methods in Chemistry," J. Labanowski and : J. Andzelm, eds., Springer Verlag, New York, 1991. : A. Komornicki and G. Fitzgerald, J. Chem. Phys. 98, 1398 (1993). : : The basis sets are described in the reference: : : N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Chem. 70, : 560 (1992). : : The discussion below summarizes some of the key features of DGauss in order : to explain the various basis sets presented below. Details may be found in : J. Chem. Phys. 96, 1290 (1992). : : DGauss computes the Coulomb contribution by expanding the charge density : in a single particle expansion. The expression for the Coulomb energy : becomes : : E = Sum P(mn) (mn|k) a(k) - 0.5 Sum (k|l) : mnk kl : : where m,n represent atomic orbital basis functions; : k,l represent auxiliary coulomb basis functions; : P(mn) is the mn element of the density matrix; : a(k) are the coefficients for the single-particle expansion of density; : (mn|k) are 3-center 2-electron coulomb repulsion integrals; : (k|l) are 2-center 2-electron coulomb repulsion integrals. : : The atomic orbital basis sets (m,n) are generally of the quality of Double- : zeta (or Triple-zeta) for the valence region, plus polarization. These are : designated DZVP & TZVP. : : The auxiliary Coulomb basis sets are designated as A1, A2, etc. These : basis sets are always assumed to be UNCONTRACTED. : : In addition to Coulomb fitting, it is possible to fit the : exchange-correlation expression as well. This basis set is similar to : the auxiliary Coulomb set in that it is an uncontracted Gaussian set. : The two fitting basis sets always appear in tandem in this file. :----------------------------------------------------------------- : DESCRIPTION OF THE INPUT FORMAT : Atomic Basis Set : The input is in free format. A line starting with colon (:) is a comment. : The input routine will skip this line. The same is true for a blank line. : A word or number that ends with a colon has no meaning for the program : and will be also skipped. Such words are used as comments to make the input : clearer. Words and numbers are separated by one or more blanks. : As an example the 3-21G orbital basis set for the hydrogen follows: : C DZVP : s: 3 p: 2 d: 1 : : 0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02 : 0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont : 0.84328268E+01 0.27605821E+01 : 0.47937250E+00 0.33383438E+00 : :scale=1.0 : 0.54470045E+01 0.47924220E+00 : -0.77840771E-01 0.56895599E+00 : : 0.14615653E+00 : : 0.18130852E+02 0.40998832E+01 0.11858370E+01 0.36859740E+00 : 0.15854733E-01 0.95682769E-01 0.30491191E+00 0.49350165E+00 : : 0.10971999E+00 : : 0.60000000E+00 : : Now each line in detail. : C DZVP : In the first line is the atomic symbol in capital letters (C), followed by : the name of the basis set (DZVP). The symbol does not have to start at the : first column. : s: 3 p: 2 d: 1 : The number (integer) of contracted function of s, p, d and f symmetry. : Note that s:, p:, etc. are only comments and thus not read. You don't : have to input numbers for the symmetries higher than that you wish to use. :scale=1.0 : The scale factor. The format is dummy=number. Dummy is any word up to 8 : characters. Number is a real number. Between dummy and number must not : be any character, but '='. Omiting this line sets the scale factor to : the default value 1.0. Exponents will be multiplied by scale*scale. : 0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02 : 0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont : 0.84328268E+01 0.27605821E+01 : 0.47937250E+00 0.33383438E+00 : Exponents (first line) and coefficients (second line) of the first contrac- : ted function of the symmetry s. If you can't write all the numbers (reals) : in one line, then after the last coefficient in the line insert any word : up to 8 characters. Continue in this manner for all exponents and : contraction coefficients for this Gaussian basis function. : : Continue in the same manner for all contracted s, p, and d functions : as specified in the first line (s: 3 p: 2 d: 1). For example, the lines :scale=1.0 : 0.54470045E+01 0.47924220E+00 : -0.77840771E-01 0.56895599E+00 : : 0.14615653E+00 : : represent the 2nd & 3rd contracted s functions. : : If the function consist of only one Gaussian then write ONLY the exponent. : The coefficient 1.0 is set automatically by the input routine. See, for : example the line with the exponent 0.14615653E+00. :----------------------------------------------------------------- : Auxiliary Basis Sets : Auxiliary basis sets are used to fit the charge density to a single : particle expansion: : rho = Sum a(k) * g(k) : k : : Here for example is an auxiliary basis set for C. The first set represents : the Coulomb fitting exponents and the second represents the exchange- : correlation fitting exponents. These basis sets are always assumed to : be UNCONTRACTED. :C A1 : s: 4 p: 0 d: 3 : :0.11140000E+04 :0.22300000E+03 :0.55720000E+02 :0.13900000E+02 : :0.44000000E+01 :0.87000000E+00 :0.22000000E+00 : :s: 4 p: 0 d: 3 : :0.37100000E+03 :0.74200000E+02 :0.18600000E+02 :0.46400000E+01 : :0.14700000E+01 :0.29000000E+00 :0.07300000E+00 : : As used in DGauss, the p functions actually represent a set of : shared-exponent s and p functions, while the d represents a set of : s, p, and d functions. The above basis sets therefore represent a : total of 7s, 3p, and 3d functions. : : Each fitting basis set was developed to be used in conjunction with : a specific orbital basis set. The developers of these basis sets : recommend the following pairing. : AO BASIS Fitting : basis : DZVP A1 : DZVP2 A2 : TZVP A2 : split-valence P1 : (6-31G, & etc) : : :List of basis sets developed specifically for DFT : :H DZVP DZVP2 TZVP A1 A2 :HE DZVP DZVP2 A1 A2 :LI DZVP DZVP2 A1 :BE DZVP DZVP2 A1 :B DZVP DZVP2 A1 A2 :C DZVP DZVP2 TZVP A1 A2 :N DZVP DZVP2 TZVP A1 A2 :O DZVP DZVP2 TZVP A1 A2 :F DZVP DZVP2 TZVP A1 A2 :NE DZVP DZVP2 A1 A2 :NA DZVP DZVP2 A1 :MG DZVP DZVP2 A1 :AL DZVP DZVP2 TZVP A1 :SI DZVP DZVP2 TZVP A1 :P DZVP DZVP2 TZVP A1 :S DZVP DZVP2 TZVP A1 :CL DZVP DZVP2 TZVP A1 :AR DZVP DZVP2 TZVP A1 :K DZVP A1 :CA DZVP A1 :SC DZVP DZVP2 A1 :TI DZVP DZVP2 A1 :V DZVP DZVP2 A1 :CR DZVP DZVP2 A1 :MN DZVP DZVP2 A1 :FE DZVP DZVP2 A1 :CO DZVP DZVP2 A1 :NI DZVP DZVP2 A1 :CU DZVP DZVP2 A1 :ZN DZVP DZVP2 A1 :GA DZVP A1 :GE DZVP A1 :AS DZVP A1 :SE DZVP A1 :BR DZVP A1 :KR DZVP A1 :RB DZVP A1 :SR DZVP A1 :Y DZVP A1 :ZR DZVP A1 :NB DZVP A1 :MO DZVP A1 :TC DZVP A1 :RU DZVP A1 :RH DZVP A1 :PD DZVP A1 :AG DZVP A1 :CD DZVP A1 :IN DZVP A1 :SN DZVP A1 :SB DZVP A1 :TE DZVP A1 :I DZVP A1 :XE DZVP A1 : : The split valence sets : 3-21G, 3-21G*, 3-21G**, : 6-31G, 6-31G*, 6-31G** : 6-311G,6-311G* : are provided for H-Ar :Use P1 fitting basis with each of these. : : FIRST ROW ELEMENTS : : : HYDROGEN H DZV s: 2 0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00 0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00 0.15411000E+00 H DZVP s: 2 0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00 0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00 0.15411000E+00 H DZVP2 s: 2 p: 1 0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00 0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00 0.15411000E+00 0.75000000E+00 H DZVP4 s: 3 p: 1 0.50999178E+02 0.74832181E+01 0.17774676E+01 0.51932952E+00 0.96604761E-02 0.73728860E-01 0.29585808E+00 0.71590532E+00 0.15411000E+00 0.05000000E+00 0.75000000E+00 H TZVP s: 3 p: 1 0.50999178E+02 0.74832181E+01 0.17774676E+01 0.96604761E-02 0.73728860E-01 0.29585808E+00 0.51932952E+00 0.15411000E+00 0.75000000E+00 HELIUM HE DZVP s: 2 0.33261966E+02 0.75616549E+01 0.22138803E+03 0.20855990E+01 0.20865765E-01 0.97058838E-01 0.27491019E-02 0.28072885E+00 cont 0.61433916E+00 0.47422183E+00 0.18292120E+00 : HE DZVP2 s: 2 p: 1 0.33261966E+02 0.75616549E+01 0.22138803E+03 0.20855990E+01 0.20865765E-01 0.97058838E-01 0.27491019E-02 0.28072885E+00 cont 0.61433916E+00 0.47422183E+00 0.18292120E+00 1.1 : : SECOND ROW ELEMENTS : : : LITHIUM LI DZVP s: 3 p: 1 d: 1 0.60570539E+03 0.90860907E+02 0.20631271E+02 0.57384462E+01 -0.22870218E-02 -0.17452800E-01 -0.83697023E-01 -0.25974846E+00 cont 0.17515261E+01 0.54639013E+00 -0.47946131E+00 -0.32330063E+00 0.84272334E+00 0.67448327E-01 0.74860917E-01 -0.65464898E+00 0.25373322E-01 0.07730000E+00 0.12200000E+00 LI DZVP2 s: 3 p: 1 d: 1 0.14558197E+04 0.21445374E+03 0.48177791E+02 0.13505697E+02 -0.77222441E-03 -0.61130930E-02 -0.31375015E-01 -0.11606760E+00 cont 0.42866198E+01 0.14453245E+01 0.48590636E+00 -0.29339132E+00 -0.45752192E+00 -0.26240745E+00 0.83473706E+00 0.67680546E-01 0.75145574E-01 -0.65259490E+00 0.25445911E-01 0.07730000E+00 0.12200000E+00 : BERYLLIUM BE DZVP s: 3 p: 1 d: 1 0.12034141E+04 0.18024571E+03 0.40800054E+02 0.11336538E+02 0.20504255E-02 0.15707769E-01 0.76831531E-01 0.24802524E+00 cont 0.35034830E+01 0.11091216E+01 0.47984522E+00 0.33714592E+00 0.19593420E+01 0.16520127E+00 -0.75045539E-01 0.58135568E+00 0.55220775E-01 0.16650000E+00 0.27800000E+00 BE DZVP2 s: 3 p: 1 d: 1 0.26923795E+04 0.40372786E+03 0.91697945E+02 0.25818603E+02 0.75062462E-03 0.58046237E-02 0.29576581E-01 0.11098872E+00 cont 0.82294920E+01 0.28266847E+01 0.97589937E+00 0.28955565E+00 0.45777168E+00 0.26699435E+00 0.19570315E+01 0.16519789E+00 -0.75080104E-01 0.58234850E+00 0.55157073E-01 0.16650000E+00 0.27800000E+00 : BORON B DZVP s: 3 p: 2 d: 1 0.19151666E+04 0.28718311E+03 0.65157176E+02 0.18195827E+02 -0.20395196E-02 -0.15596581E-01 -0.76244242E-01 -0.24792436E+00 cont 0.57015379E+01 0.18438375E+01 -0.47908229E+00 -0.33529529E+00 0.34914304E+01 0.30505599E+00 0.77422363E-01 -0.57412387E+00 0.96486500E-01 0.11687417E+02 0.26307755E+01 0.74422685E+00 0.23047606E+00 0.15086119E-01 0.88815695E-01 0.29036823E+00 0.49944329E+00 0.69938049E-01 0.40000000E+00 B DZVP2 s: 3 p: 2 d: 1 0.38625988E+04 0.58145071E+03 0.13316963E+03 0.37987872E+02 0.84932766E-03 0.65080945E-02 0.32634844E-01 0.11914057E+00 cont 0.12327848E+02 0.43449642E+01 0.15637309E+01 0.30309305E+00 0.45122828E+00 0.24491062E+00 0.34966262E+01 0.30455235E+00 -0.77401748E-01 0.57637194E+00 0.96232738E-01 0.22258455E+02 0.50508636E+01 0.14846512E+01 0.49797714E+00 0.55288169E-02 0.38561610E-01 0.14401933E+00 0.34284211E+00 cont 0.17109003E+00 0.46622482E+00 0.57074379E-01 0.40000000E+00 : CARBON C DZVP s: 3 p: 2 d: 1 0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02 0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont 0.84328268E+01 0.27605821E+01 0.47937250E+00 0.33383438E+00 0.54470045E+01 0.47924220E+00 -0.77840771E-01 0.56895599E+00 0.14615653E+00 0.18130852E+02 0.40998832E+01 0.11858370E+01 0.36859740E+00 0.15854733E-01 0.95682769E-01 0.30491191E+00 0.49350165E+00 0.10971999E+00 0.60000000E+00 C DZVP2 s: 3 p: 2 d: 1 0.57841571E+04 0.86930350E+03 0.19851164E+03 0.56429901E+02 0.81899502E-03 0.62934714E-02 0.31781182E-01 0.11727339E+00 cont 0.18285457E+02 0.64487146E+01 0.23418596E+01 0.30347633E+00 0.45352144E+00 0.24305906E+00 0.54595328E+01 0.47819684E+00 -0.77804379E-01 0.57149465E+00 0.14573011E+00 0.34258563E+02 0.78638954E+01 0.23445193E+01 0.79617152E+00 0.58042897E-02 0.40640340E-01 0.15502192E+00 0.35314444E+00 cont 0.27268043E+00 0.45500624E+00 0.89260465E-01 0.60000000E+00 C TZVP s: 4 p: 3 d: 1 0.57841571E+04 0.86930350E+03 0.19851164E+03 0.56429901E+02 0.81899502E-03 0.62934714E-02 0.31781182E-01 0.11727339E+00 cont 0.18285457E+02 0.64487146E+01 0.23418596E+01 0.30347633E+00 0.45352144E+00 0.24305906E+00 0.54595328E+01 0.47819684E+00 0.14573011E+00 0.34258563E+02 0.78638954E+01 0.23445193E+01 0.79617152E+00 0.58042897E-02 0.40640340E-01 0.15502192E+00 0.35314444E+00 0.27268043E+00 0.89260465E-01 0.60000000E+00 C DZVP3 s: 3 p: 2 d: 1 0.10798884E+05 0.15935174E+04 0.35055013E+03 0.94032098E+02 0.38266866E-03 0.30609137E-02 0.16719806E-01 0.71694798E-01 cont 0.28473705E+02 0.93243719E+01 0.31331146E+01 0.19474426E+00 0.22660959E+00 0.46105152E+00 0.38159478E+00 -0.58522345E-01 0.54464414E+01 0.47926184E+00 -0.77933567E-01 0.56947319E+00 0.14659117E+00 0.10873750E+02 0.46954969E+02 0.33925083E+01 0.12213174E+01 -0.25266967E-01 -0.34754215E-02 -0.97467736E-01 -0.24833238E+00 cont 0.46716990E+00 0.17895291E+00 0.65878476E-01 -0.38445183E+00 -0.36662193E+00 -0.13823371E+00 0.65878476E-01 0.60000000E+00 C DZVP4 s: 4 p: 3 d: 1 0.28080645E+04 0.42113828E+03 0.95586616E+02 0.26739004E+02 0.20178306E-02 0.15433202E-01 0.75581549E-01 0.24782820E+00 cont 0.84328268E+01 0.27605821E+01 0.47937250E+00 0.33383438E+00 0.54470045E+01 0.47924220E+00 -0.77840771E-01 0.56895599E+00 0.14615653E+00 0.05000000E+00 0.18130852E+02 0.40998832E+01 0.11858370E+01 0.36859740E+00 0.15854733E-01 0.95682769E-01 0.30491191E+00 0.49350165E+00 0.10971999E+00 0.03700000E+00 0.60000000E+00 : NITROGEN N DZVP s: 3 p: 2 d: 1 0.38454149E+04 0.57753323E+03 0.13131983E+03 0.36823781E+02 0.20186081E-02 0.15407756E-01 0.75371402E-01 0.24821224E+00 cont 0.11670115E+02 0.38542604E+01 0.47982741E+00 0.33180123E+00 0.78295611E+01 0.68773512E+00 -0.77666871E-01 0.56545976E+00 0.20403880E+00 0.26809841E+02 0.60681540E+01 0.17676256E+01 0.54667274E+00 0.15466305E-01 0.96439681E-01 0.30836096E+00 0.49115973E+00 0.15872887E+00 0.70000000E+00 N DZVP2 s: 3 p: 2 d: 1 0.81041761E+04 0.12173138E+04 0.27773993E+03 0.78847598E+02 0.79691644E-03 0.61288988E-02 0.31047083E-01 0.11536815E+00 cont 0.25537161E+02 0.90045711E+01 0.32835278E+01 0.30257378E+00 0.45579130E+00 0.24302081E+00 0.78493573E+01 0.68622393E+00 -0.77636421E-01 0.56798146E+00 0.20350261E+00 0.49014608E+02 0.11316671E+02 0.34034053E+01 0.11611107E+01 -0.59006540E-02 -0.41644424E-01 -0.16102491E+00 -0.35835377E+00 cont 0.39533576E+00 -0.44884150E+00 0.12689806E+00 0.70000000E+00 N TZVP s: 4 p: 3 d: 1 0.81041761E+04 0.12173138E+04 0.27773993E+03 0.78847598E+02 0.79691644E-03 0.61288988E-02 0.31047083E-01 0.11536815E+00 cont 0.25537161E+02 0.90045711E+01 0.32835278E+01 0.30257378E+00 0.45579130E+00 0.24302081E+00 0.78493573E+01 0.68622393E+00 0.20350261E+00 0.49014608E+02 0.11316671E+02 0.34034053E+01 0.11611107E+01 -0.59006540E-02 -0.41644424E-01 -0.16102491E+00 -0.35835377E+00 0.39533576E+00 0.12689806E+00 0.70000000E+00 N DZVP4 s: 4 p: 3 d: 1 0.38454149E+04 0.57753323E+03 0.13131983E+03 0.36823781E+02 0.20186081E-02 0.15407756E-01 0.75371402E-01 0.24821224E+00 cont 0.11670115E+02 0.38542604E+01 0.47982741E+00 0.33180123E+00 0.78295611E+01 0.68773512E+00 -0.77666871E-01 0.56545976E+00 0.20403880E+00 0.06800000E+00 0.26809841E+02 0.60681540E+01 0.17676256E+01 0.54667274E+00 0.15466305E-01 0.96439681E-01 0.30836096E+00 0.49115973E+00 0.15872887E+00 0.05300000E+00 0.70000000E+00 : OXYGEN O DZVP s: 3 p: 2 d: 1 0.52229022E+04 0.78253994E+03 0.17726743E+03 0.49516688E+02 -0.19363723E-02 -0.14850669E-01 -0.73318701E-01 -0.24511623E+00 cont 0.15666440E+02 0.51793599E+01 -0.48028470E+00 -0.33594265E+00 0.10601441E+02 0.94231705E+00 0.78805816E-01 -0.56769520E+00 0.27747457E+00 0.33424126E+02 0.76221714E+01 0.22382093E+01 0.68673001E+00 0.17560332E-01 0.10763003E+00 0.32352555E+00 0.48322291E+00 0.19381352E+00 0.80000000E+00 O DZVP2 s: 3 p: 2 d: 1 0.10814402E+05 0.16237532E+04 0.37018274E+03 0.10497475E+03 0.78094053E-03 0.60102166E-02 0.30522177E-01 0.11400891E+00 cont 0.33984422E+02 0.11984312E+02 0.43859704E+01 0.30195736E+00 0.45711074E+00 0.24324783E+00 0.10630034E+02 0.93985256E+00 -0.78765352E-01 0.57063034E+00 0.27662127E+00 0.61544218E+02 0.14276194E+02 0.43317679E+01 0.14766043E+01 0.66238045E-02 0.46464174E-01 0.17442288E+00 0.36661151E+00 cont 0.49598566E+00 0.43693614E+00 0.15448356E+00 0.80000000E+00 O TZVP s: 4 p: 3 d: 1 0.10814402E+05 0.16237532E+04 0.37018274E+03 0.10497475E+03 0.78094053E-03 0.60102166E-02 0.30522177E-01 0.11400891E+00 cont 0.33984422E+02 0.11984312E+02 0.43859704E+01 0.30195736E+00 0.45711074E+00 0.24324783E+00 0.10630034E+02 0.93985256E+00 0.27662127E+00 0.61544218E+02 0.14276194E+02 0.43317679E+01 0.14766043E+01 0.66238045E-02 0.46464174E-01 0.17442288E+00 0.36661151E+00 0.49598566E+00 0.15448356E+00 0.80000000E+00 O DZVP4 s: 4 p: 3 d: 1 0.52229022E+04 0.78253994E+03 0.17726743E+03 0.49516688E+02 -0.19363723E-02 -0.14850669E-01 -0.73318701E-01 -0.24511623E+00 cont 0.15666440E+02 0.51793599E+01 -0.48028470E+00 -0.33594265E+00 0.10601441E+02 0.94231705E+00 0.78805816E-01 -0.56769520E+00 0.27747457E+00 0.09200000E+00 0.33424126E+02 0.76221714E+01 0.22382093E+01 0.68673001E+00 0.17560332E-01 0.10763003E+00 0.32352555E+00 0.48322291E+00 0.19381352E+00 0.06500000E+00 0.80000000E+00 : FLUORINE F DZVP s: 3 p: 2 d: 1 0.63847144E+04 0.95888652E+03 0.21819010E+03 0.61364731E+02 -0.20301587E-02 -0.15498096E-01 -0.75778689E-01 -0.25027235E+00 cont 0.19602896E+02 0.65648834E+01 -0.48010865E+00 -0.32716138E+00 0.13810694E+02 0.12298665E+01 0.79070666E-01 -0.56812155E+00 0.35847132E+00 0.42469911E+02 0.97138811E+01 0.28640386E+01 0.87460544E+00 0.18317041E-01 0.11245129E+00 0.32977705E+00 0.47997719E+00 0.24250706E+00 1.00000000E+00 F DZVP2 s: 3 p: 2 d: 1 0.13652101E+05 0.20502870E+04 0.46768712E+03 0.13276350E+03 0.78731555E-03 0.60549946E-02 0.30728899E-01 0.11464528E+00 cont 0.43076381E+02 0.15228828E+02 0.56051180E+01 0.30377063E+00 0.45730669E+00 0.23957790E+00 0.13847936E+02 0.12266886E+01 -0.79034472E-01 0.57084824E+00 0.35745644E+00 0.78961752E+02 0.18347880E+02 0.55871888E+01 0.19018474E+01 0.67826753E-02 0.47897595E-01 0.17938411E+00 0.36929885E+00 cont 0.63336518E+00 0.43327799E+00 0.19334547E+00 1.00000000E+00 F TZVP s: 4 p: 3 d: 1 0.13652101E+05 0.20502870E+04 0.46768712E+03 0.13276350E+03 0.78731555E-03 0.60549946E-02 0.30728899E-01 0.11464528E+00 cont 0.43076381E+02 0.15228828E+02 0.56051180E+01 0.30377063E+00 0.45730669E+00 0.23957790E+00 0.13847936E+02 0.12266886E+01 0.35745644E+00 0.78961752E+02 0.18347880E+02 0.55871888E+01 0.19018474E+01 0.67826753E-02 0.47897595E-01 0.17938411E+00 0.36929885E+00 0.63336518E+00 0.19334547E+00 1.00000000E+00 F DZVP3 s: 3 p: 2 d: 1 0.28040836E+05 0.41892773E+04 0.94653559E+03 0.26597990E+03 -0.32050743E-03 -0.25069478E-02 -0.13083487E-01 -0.52940024E-01 cont 0.86289995E+02 0.30927642E+02 0.11715789E+02 0.46249660E+01 -0.16154744E+00 -0.35247035E+00 -0.41702288E+00 -0.15452326E+00 0.13849892E+02 0.12243129E+01 0.79035067E-01 -0.57279246E+00 0.35668236E+00 0.14262504E+03 0.33332149E+02 0.10458222E+02 0.37320232E+01 0.25472403E-02 0.19724188E-01 0.84805873E-01 0.23233484E+00 cont 0.13840365E+01 0.49252087E+00 0.16188182E+00 0.37837961E+00 0.38405459E+00 0.18470549E+00 0.16188182E+00 1.00000000E+00 : NEON NE DZVP s: 3 p: 2 d: 1 0.78838261E+04 0.11844055E+04 0.26967309E+03 0.75941652E+02 0.20374790E-02 0.15546812E-01 0.75963770E-01 0.25110270E+00 cont 0.24321095E+02 0.81832559E+01 0.48047649E+00 0.32511421E+00 0.17449524E+02 0.15516316E+01 -0.79009964E-01 0.56762735E+00 0.44769855E+00 0.52903808E+02 0.12123361E+02 0.35859225E+01 0.10921634E+01 0.18791056E-01 0.11576054E+00 0.33426270E+00 0.47780383E+00 0.29944190E+00 0.12000000E+01 : : : THIRD ROW ELEMENTS : : : SODIUM : NA DZVP s: 4 p: 3 d: 1 0.99119960E+04 0.14874555E+04 0.33795385E+03 0.94913945E+02 0.19504587E-02 0.14917125E-01 0.73416578E-01 0.24569098E+00 cont 0.30341499E+02 0.10190839E+02 0.47956110E+00 0.33372124E+00 0.21229648E+02 0.19804176E+01 0.61888241E+00 0.82302876E-01 -0.56084799E+00 -0.52243777E+00 0.69917380E+00 0.61827048E-01 0.92097549E-01 -0.67082518E+00 0.23727409E-01 0.73085315E+02 0.16864563E+02 0.50553913E+01 0.15920207E+01 0.16717627E-01 0.10653949E+00 0.32422173E+00 0.48913626E+00 0.47026897E+00 0.06470000E+00 0.11690000E+00 : MAGNESIUM : MG DZVP s: 4 p: 3 d: 1 0.12436675E+05 0.18622232E+04 0.42137452E+03 0.11769304E+03 -0.18333242E-02 -0.14082812E-01 -0.70095622E-01 -0.23877178E+00 cont 0.37431453E+02 0.12505489E+02 -0.47873770E+00 -0.34477729E+00 0.25451400E+02 0.24528765E+01 0.80513336E+00 0.85213972E-01 -0.56469158E+00 -0.51572746E+00 0.10820076E+01 0.10833402E+00 -0.11133336E+00 0.64814522E+00 0.39907351E-01 0.92463222E+02 0.21501769E+02 0.65374423E+01 0.21180808E+01 0.16271573E-01 0.10456299E+00 0.32243282E+00 0.49403987E+00 0.65831475E+00 0.10610000E+00 0.18700000E+00 : ALUMINIUM : AL DZVP s: 4 p: 3 d: 1 0.14724451E+05 0.22054634E+04 0.49930207E+03 0.13959014E+03 0.18181969E-02 0.13958054E-01 0.69500922E-01 0.23710615E+00 cont 0.44492277E+02 0.14905691E+02 0.47761042E+00 0.34763394E+00 0.30075065E+02 0.29838328E+01 0.10209899E+01 -0.87885116E-01 0.56773706E+00 0.51050084E+00 0.14927792E+01 0.16922909E+00 0.13414237E+00 -0.66567577E+00 0.61744906E-01 0.12791613E+03 0.29776778E+02 0.90917384E+01 0.30009865E+01 0.13302416E-01 0.89670961E-01 0.29813081E+00 0.49626277E+00 cont 0.96955844E+00 0.33014499E+00 0.37560009E+00 0.12509894E+00 0.20509818E+00 0.55181017E+00 0.41739809E-01 0.30000000E+00 AL DZVP2 s: 4 p: 3 d: 1 0.36088152E+05 0.53343620E+04 0.11990892E+04 0.33407447E+03 0.59758262E-03 0.47090623E-02 0.24553791E-01 0.96710981E-01 cont 0.10612906E+03 0.36882802E+02 0.13332688E+02 0.27681913E+00 0.46452588E+00 0.28140029E+00 0.30158128E+02 0.29732774E+01 0.10163812E+01 0.87771438E-01 -0.57150003E+00 -0.50668803E+00 0.14907612E+01 0.16935721E+00 0.13403968E+00 -0.66554911E+00 0.61789704E-01 0.28695815E+03 0.66167308E+02 0.20321795E+02 0.70858235E+01 0.35184689E-02 0.28335451E-01 0.12620279E+00 0.32838695E+00 cont 0.25222104E+01 0.86306862E+00 0.47129213E+00 0.27335180E+00 0.37612547E+00 0.12662863E+00 0.20315746E+00 0.54380684E+00 0.42684297E-01 0.30000000E+00 AL TZVP s: 5 p: 4 d: 1 0.36088152E+05 0.53343620E+04 0.11990892E+04 0.33407447E+03 0.59758262E-03 0.47090623E-02 0.24553791E-01 0.96710981E-01 cont 0.10612906E+03 0.36882802E+02 0.13332688E+02 0.27681913E+00 0.46452588E+00 0.28140029E+00 0.30158128E+02 0.29732774E+01 0.10163812E+01 0.87771438E-01 -0.57150003E+00 -0.50668803E+00 0.14907612E+01 0.16935721E+00 0.61789704E-01 0.28695815E+03 0.66167308E+02 0.20321795E+02 0.70858235E+01 0.35184689E-02 0.28335451E-01 0.12620279E+00 0.32838695E+00 cont 0.25222104E+01 0.86306862E+00 0.47129213E+00 0.27335180E+00 0.37612547E+00 0.12662863E+00 0.42684297E-01 0.30000000E+00 : SILICON : : SI DZVP s: 4 p: 3 d: 1 0.17268577E+05 0.25866509E+04 0.58563641E+03 0.16377364E+03 -0.17973948E-02 -0.13797044E-01 -0.68780720E-01 -0.23525082E+00 cont 0.52267028E+02 0.17541681E+02 -0.47661939E+00 -0.35077258E+00 0.35124139E+02 0.35654227E+01 0.12591474E+01 0.90213701E-01 -0.57225484E+00 -0.50455370E+00 0.19470144E+01 0.23675727E+00 -0.15083523E+00 0.67455938E+00 0.85896638E-01 0.15968174E+03 0.37258172E+02 0.11438253E+02 0.38278336E+01 -0.12393202E-01 -0.85080040E-01 -0.29055128E+00 -0.49855881E+00 cont 0.12679003E+01 -0.33256239E+00 0.53440948E+00 0.18290312E+00 -0.22643694E+00 -0.55530346E+00 0.61787264E-01 0.45000000E+00 SI DZVP2 s: 4 p: 3 d: 1 0.42393927E+05 0.62641129E+04 0.14078552E+04 0.39220396E+03 -0.58953428E-03 -0.46483313E-02 -0.24246969E-01 -0.95678612E-01 cont 0.12462688E+03 0.43367248E+02 0.15710237E+02 -0.27481677E+00 -0.46402382E+00 -0.28471222E+00 0.35223569E+02 0.35517236E+01 0.12528818E+01 0.90085236E-01 -0.57645254E+00 -0.50029723E+00 0.19452047E+01 0.23685472E+00 -0.15076395E+00 0.67463270E+00 0.85924261E-01 0.36852147E+03 0.83655813E+02 0.25657685E+02 0.89925564E+01 0.31445767E-02 0.26244676E-01 0.11962794E+00 0.32097049E+00 cont 0.32480686E+01 0.11380729E+01 0.47502367E+00 0.27740664E+00 0.52840944E+00 0.18313368E+00 0.22910929E+00 0.54832587E+00 0.62555011E-01 0.45000000E+00 SI TZVP s: 5 p: 4 d: 1 0.42393927E+05 0.62641129E+04 0.14078552E+04 0.39220396E+03 -0.58953428E-03 -0.46483313E-02 -0.24246969E-01 -0.95678612E-01 cont 0.12462688E+03 0.43367248E+02 0.15710237E+02 -0.27481677E+00 -0.46402382E+00 -0.28471222E+00 0.35223569E+02 0.35517236E+01 0.12528818E+01 0.90085236E-01 -0.57645254E+00 -0.50029723E+00 0.19452047E+01 0.23685472E+00 0.85924261E-01 0.36852147E+03 0.83655813E+02 0.25657685E+02 0.89925564E+01 0.31445767E-02 0.26244676E-01 0.11962794E+00 0.32097049E+00 cont 0.32480686E+01 0.11380729E+01 0.47502367E+00 0.27740664E+00 0.52840944E+00 0.18313368E+00 0.62555011E-01 0.45000000E+00 : PHOSPHOROUS : P DZVP s: 4 p: 3 d: 1 0.20024936E+05 0.29994410E+04 0.67908680E+03 0.18994389E+03 -0.17787227E-02 -0.13654065E-01 -0.68144155E-01 -0.23361371E+00 cont 0.60683477E+02 0.20398225E+02 -0.47574011E+00 -0.35354700E+00 0.40594163E+02 0.41972196E+01 0.15192955E+01 -0.92242721E-01 0.57746769E+00 0.49837731E+00 0.24458587E+01 0.31161584E+00 0.16316950E+00 -0.67871742E+00 0.11201013E+00 0.19539937E+03 0.45666749E+02 0.14073067E+02 0.47572427E+01 -0.11629824E-01 -0.81141324E-01 -0.28377064E+00 -0.50040741E+00 cont 0.16035065E+01 -0.33577576E+00 0.70394318E+00 0.24511446E+00 -0.24716972E+00 -0.55520247E+00 0.83132404E-01 0.55000000E+00 P DZVP2 s: 4 p: 3 d: 1 0.48863354E+05 0.72530457E+04 0.16326022E+04 0.45498230E+03 -0.58648135E-03 -0.46007542E-02 -0.23986394E-01 -0.94786442E-01 cont 0.14462260E+03 0.50382723E+02 0.18286690E+02 -0.27307686E+00 -0.46356646E+00 -0.28758134E+00 0.40712520E+02 0.41800189E+01 0.15111173E+01 0.92100987E-01 -0.58204854E+00 -0.49372728E+00 0.24442465E+01 0.31164179E+00 -0.16314314E+00 0.67910500E+00 0.11201192E+00 0.43529457E+03 0.10135449E+03 0.31411659E+02 0.11075977E+02 -0.30634921E-02 -0.24867390E-01 -0.11471122E+00 -0.31530502E+00 cont 0.40461809E+01 0.14423814E+01 -0.47792107E+00 -0.28001610E+00 0.70023076E+00 0.24481073E+00 -0.24842202E+00 -0.55487665E+00 0.82989595E-01 0.55000000E+00 P TZVP s: 5 p: 4 d: 1 0.48863354E+05 0.72530457E+04 0.16326022E+04 0.45498230E+03 -0.58648135E-03 -0.46007542E-02 -0.23986394E-01 -0.94786442E-01 cont 0.14462260E+03 0.50382723E+02 0.18286690E+02 -0.27307686E+00 -0.46356646E+00 -0.28758134E+00 0.40712520E+02 0.41800189E+01 0.15111173E+01 0.92100987E-01 -0.58204854E+00 -0.49372728E+00 0.24442465E+01 0.31164179E+00 0.11201192E+00 0.43529457E+03 0.10135449E+03 0.31411659E+02 0.11075977E+02 -0.30634921E-02 -0.24867390E-01 -0.11471122E+00 -0.31530502E+00 cont 0.40461809E+01 0.14423814E+01 -0.47792107E+00 -0.28001610E+00 0.70023076E+00 0.24481073E+00 0.82989595E-01 0.55000000E+00 : SULFUR S DZVP s: 4 p: 3 d: 1 0.23050067E+05 0.34518663E+04 0.78127867E+03 0.21847653E+03 -0.17566501E-02 -0.13489382E-01 -0.67432490E-01 -0.23186041E+00 cont 0.69832632E+02 0.23494798E+02 -0.47494165E+00 -0.35649923E+00 0.46482377E+02 0.48807488E+01 0.18014758E+01 -0.94042172E-01 0.58288815E+00 0.49232621E+00 0.29778039E+01 0.39425100E+00 0.17315531E+00 -0.68543633E+00 0.14170276E+00 0.23133126E+03 0.54146164E+02 0.16757618E+02 0.57193197E+01 0.11278908E-01 0.79425689E-01 0.28087994E+00 0.50201898E+00 cont 0.19560351E+01 0.33441462E+00 0.89559123E+00 0.30942270E+00 0.26468112E+00 0.54961272E+00 0.10211569E+00 0.65000000E+00 S DZVP2 s: 4 p: 3 d: 1 0.56415580E+05 0.83452689E+04 0.18763041E+04 0.52273216E+03 -0.57784341E-03 -0.45512685E-02 -0.23747232E-01 -0.93980691E-01 cont 0.16617491E+03 0.57945422E+02 0.21066745E+02 -0.27150208E+00 -0.46315380E+00 -0.29019392E+00 0.46619315E+02 0.48598910E+01 0.17911819E+01 -0.93890057E-01 0.58778923E+00 0.48734861E+00 0.29765954E+01 0.39422610E+00 0.17317011E+00 -0.68587364E+00 0.14167322E+00 0.52042034E+03 0.12042997E+03 0.37390624E+02 0.13248450E+02 -0.29301632E-02 -0.24110078E-01 -0.11217634E+00 -0.31230673E+00 cont 0.48881277E+01 0.17649320E+01 -0.48011094E+00 -0.27939772E+00 0.88920670E+00 0.31032832E+00 -0.26593078E+00 -0.54484109E+00 0.10306758E+00 0.65000000E+00 S TZVP s: 5 p: 4 d: 1 0.56415580E+05 0.83452689E+04 0.18763041E+04 0.52273216E+03 -0.57784341E-03 -0.45512685E-02 -0.23747232E-01 -0.93980691E-01 cont 0.16617491E+03 0.57945422E+02 0.21066745E+02 -0.27150208E+00 -0.46315380E+00 -0.29019392E+00 0.46619315E+02 0.48598910E+01 0.17911819E+01 -0.93890057E-01 0.58778923E+00 0.48734861E+00 0.29765954E+01 0.39422610E+00 0.14167322E+00 0.52042034E+03 0.12042997E+03 0.37390624E+02 0.13248450E+02 -0.29301632E-02 -0.24110078E-01 -0.11217634E+00 -0.31230673E+00 cont 0.48881277E+01 0.17649320E+01 -0.48011094E+00 -0.27939772E+00 0.88920670E+00 0.31032832E+00 0.10306758E+00 0.65000000E+00 : CHLORINE CL DZVP s: 4 p: 3 d: 1 0.26351458E+05 0.39450567E+04 0.89243835E+03 0.24941743E+03 0.17324289E-02 0.13310939E-01 0.66674826E-01 0.23005057E+00 cont 0.79721572E+02 0.26831145E+02 0.47423069E+00 0.35952399E+00 0.52785301E+02 0.56156429E+01 0.21059076E+01 -0.95629587E-01 0.58808403E+00 0.48669823E+00 0.35586149E+01 0.48479807E+00 0.18068912E+00 -0.68848287E+00 0.17333098E+00 0.27107821E+03 0.63547208E+02 0.19737109E+02 0.67889937E+01 -0.10925667E-01 -0.77590909E-01 -0.27751585E+00 -0.50319331E+00 cont 0.23480303E+01 -0.33484259E+00 0.11066864E+01 0.38296804E+00 -0.27653812E+00 -0.54667677E+00 0.12511330E+00 0.75000000E+00 : CL DZVP2 s: 4 p: 3 d: 1 0.63923626E+05 0.95259870E+04 0.21463116E+04 0.59802741E+03 -0.57405917E-03 -0.44851460E-02 -0.23393691E-01 -0.92804948E-01 cont 0.19002855E+03 0.66261963E+02 0.24096608E+02 -0.26931964E+00 -0.46296130E+00 -0.29371228E+00 0.52933253E+02 0.55923080E+01 0.20939560E+01 0.95476999E-01 -0.59301606E+00 -0.48168964E+00 0.35576859E+01 0.48474686E+00 -0.18075015E+00 0.68895935E+00 0.17330463E+00 0.58320115E+03 0.13544725E+03 0.42335625E+02 0.15154270E+02 -0.30511239E-02 -0.24912123E-01 -0.11471057E+00 -0.31474761E+00 cont 0.56830677E+01 0.20902390E+01 -0.47810116E+00 -0.27176954E+00 0.10979970E+01 0.38227607E+00 -0.27857900E+00 -0.54518291E+00 0.12499854E+00 0.75000000E+00 : CL TZVP s: 5 p: 4 d: 1 0.63923626E+05 0.95259870E+04 0.21463116E+04 0.59802741E+03 -0.57405917E-03 -0.44851460E-02 -0.23393691E-01 -0.92804948E-01 cont 0.19002855E+03 0.66261963E+02 0.24096608E+02 -0.26931964E+00 -0.46296130E+00 -0.29371228E+00 0.52933253E+02 0.55923080E+01 0.20939560E+01 0.95476999E-01 -0.59301606E+00 -0.48168964E+00 0.35576859E+01 0.48474686E+00 0.17330463E+00 0.58320115E+03 0.13544725E+03 0.42335625E+02 0.15154270E+02 -0.30511239E-02 -0.24912123E-01 -0.11471057E+00 -0.31474761E+00 cont 0.56830677E+01 0.20902390E+01 -0.47810116E+00 -0.27176954E+00 0.10979970E+01 0.38227607E+00 0.12499854E+00 0.75000000E+00 : ARGON AR DZVP s: 4 p: 3 d: 1 0.29505774E+05 0.44192162E+04 0.10005770E+04 0.28003798E+03 -0.17375041E-02 -0.13338093E-01 -0.66724911E-01 -0.22988867E+00 cont 0.89712082E+02 0.30279878E+02 -0.47357444E+00 -0.35991597E+00 0.59514406E+02 0.63997779E+01 0.24314709E+01 0.97025742E-01 -0.59339868E+00 -0.48108045E+00 0.41875357E+01 0.58325618E+00 -0.18640004E+00 0.68956894E+00 0.20710806E+00 0.31302176E+03 0.73487231E+02 0.22897988E+02 0.79322148E+01 0.10675301E-01 0.76309535E-01 0.27512704E+00 0.50407192E+00 cont 0.27702696E+01 0.33462710E+00 0.13318953E+01 0.46186147E+00 0.28770004E+00 0.54475270E+00 0.15021942E+00 0.85000000E+00 AR DZVP2 s: 4 p: 3 d: 1 0.71235463E+05 0.10643433E+05 0.24025448E+04 0.67038906E+03 -0.57860167E-03 -0.45044032E-02 -0.23445205E-01 -0.92860307E-01 cont 0.21336001E+03 0.74558088E+02 0.27199641E+02 -0.26919554E+00 -0.46232676E+00 -0.29399691E+00 0.59696198E+02 0.63703543E+01 0.24160646E+01 0.96854985E-01 -0.59884616E+00 -0.47553975E+00 0.41865047E+01 0.58305011E+00 -0.18646477E+00 0.69021702E+00 0.20700694E+00 0.69942564E+03 0.16358304E+03 0.51146016E+02 0.18256058E+02 0.27768847E-02 0.22706923E-01 0.10738371E+00 0.30607003E+00 cont 0.68415056E+01 0.25182546E+01 0.48295778E+00 0.28163443E+00 0.13256352E+01 0.46219470E+00 0.28850042E+00 0.54346877E+00 0.15037116E+00 0.85000000E+00 AR TZVP s: 5 p: 4 d: 1 0.71235463E+05 0.10643433E+05 0.24025448E+04 0.67038906E+03 -0.57860167E-03 -0.45044032E-02 -0.23445205E-01 -0.92860307E-01 cont 0.21336001E+03 0.74558088E+02 0.27199641E+02 -0.26919554E+00 -0.46232676E+00 -0.29399691E+00 0.59696198E+02 0.63703543E+01 0.24160646E+01 0.96854985E-01 -0.59884616E+00 -0.47553975E+00 0.41865047E+01 0.58305011E+00 0.20700694E+00 0.69942564E+03 0.16358304E+03 0.51146016E+02 0.18256058E+02 0.27768847E-02 0.22706923E-01 0.10738371E+00 0.30607003E+00 cont 0.68415056E+01 0.25182546E+01 0.48295778E+00 0.28163443E+00 0.13256352E+01 0.46219470E+00 0.15037116E+00 0.85000000E+00 : : FOURTH ROW ELEMENTS : ORBITAL BASIS SETS : : POTASSIUM K DZVP s: 5 p: 4 d: 1 0.33078648E+05 0.49549024E+04 0.11221308E+04 0.31420807E+03 0.17266765E-02 0.13251419E-01 0.66314229E-01 0.22867243E+00 cont 0.10077629E+03 0.34061348E+02 0.47266980E+00 0.36214165E+00 0.66602931E+02 0.72644563E+01 0.28036787E+01 -0.98450660E-01 0.59416193E+00 0.47991392E+00 0.48324390E+01 0.70581885E+00 0.26975199E+00 0.19727087E+00 -0.69564730E+00 -0.42287812E+00 0.35335352E+00 0.42091634E-01 -0.12467830E+00 0.73836333E+00 0.17448476E-01 0.36751146E+03 0.86260858E+02 0.26897968E+02 0.93541248E+01 -0.10033317E-01 -0.72734838E-01 -0.26790433E+00 -0.50383667E+00 cont 0.32920581E+01 -0.34262241E+00 0.16209189E+01 0.58724934E+00 -0.29527218E+00 -0.55635660E+00 0.20469413E+00 0.04080000E+00 0.07410000E+00 : CALCIUM CA DZVP s: 5 p: 4 d: 2 0.36930009E+05 0.55317097E+04 0.12527414E+04 0.35081485E+03 0.17128216E-02 0.13144862E-01 0.65835911E-01 0.22736058E+00 cont 0.11259658E+03 0.38088793E+02 0.47184691E+00 0.36449950E+00 0.74116470E+02 0.81843738E+01 0.32003684E+01 -0.99743573E-01 0.59521126E+00 0.47859932E+00 0.55283278E+01 0.83789520E+00 0.33303329E+00 0.20718525E+00 -0.71058044E+00 -0.41099171E+00 0.50885978E+00 0.66024382E-01 -0.15455107E+00 0.72416432E+00 0.26858954E-01 0.42134592E+03 0.98975989E+02 0.30928698E+02 0.10811661E+02 -0.96865317E-02 -0.70759944E-01 -0.26365926E+00 -0.50336508E+00 cont 0.38379800E+01 -0.34663083E+00 0.19276019E+01 0.72568230E+00 -0.30269803E+00 -0.55916276E+00 0.26598628E+00 0.05810000E+00 7.203114614781 1.898807423215 0.592497360677 0.1840388053272 0.05694776 0.19125184 0.29123018 0.29468694 5.5704426473164E-2 : SCANDIUM SC DZVP s: 5 p: 3 d: 2 0.40355909E+05 0.60505154E+04 0.13724765E+04 0.38524704E+03 0.17333138E-02 0.13278855E-01 0.66304085E-01 0.22810442E+00 cont 0.12403194E+03 0.42119423E+02 0.47136569E+00 0.36337636E+00 0.82158698E+02 0.91349838E+01 0.36000856E+01 -0.10081755E+00 0.60057601E+00 0.47318604E+00 0.63109738E+01 0.96549478E+00 0.37893515E+00 0.20966180E+00 -0.70888477E+00 -0.41495890E+00 0.53398656E+00 0.73698595E-01 -0.15187664E+00 0.70297406E+00 0.28720456E-01 0.48311966E+03 0.11324773E+03 0.35357254E+02 0.12379204E+02 0.92716108E-02 0.68634949E-01 0.25997164E+00 0.50433572E+00 cont 0.44103725E+01 0.34958900E+00 0.22242378E+01 0.83389916E+00 0.30345079E+00 0.31023152E+00 0.55513982E+00 0.26173534E+00 0.07650000E+00 0.10662903E+02 0.27196219E+01 0.76770852E+00 0.18863365E+00 0.64475183E-01 0.26369057E+00 0.47189547E+00 0.54521499E+00 0.36000000E-01 SC DZVP2 s: 5 p: 4 d: 2 0.40355909E+05 0.60505154E+04 0.13724765E+04 0.38524704E+03 0.17333138E-02 0.13278855E-01 0.66304085E-01 0.22810442E+00 cont 0.12403194E+03 0.42119423E+02 0.47136569E+00 0.36337636E+00 0.82158698E+02 0.91349838E+01 0.36000856E+01 -0.10081755E+00 0.60057601E+00 0.47318604E+00 0.63109738E+01 0.96549478E+00 0.37893515E+00 0.20966180E+00 -0.70888477E+00 -0.41495890E+00 0.53398656E+00 0.73698595E-01 -0.15187664E+00 0.70297406E+00 0.28720456E-01 0.48311966E+03 0.11324773E+03 0.35357254E+02 0.12379204E+02 0.92716108E-02 0.68634949E-01 0.25997164E+00 0.50433572E+00 cont 0.44103725E+01 0.34958900E+00 0.22242378E+01 0.83389916E+00 0.31023152E+00 0.55513982E+00 0.30345079E+00 0.07650000E+00 0.10662903E+02 0.27196219E+01 0.76770852E+00 0.18863365E+00 0.64475183E-01 0.26369057E+00 0.47189547E+00 0.54521499E+00 0.36000000E-01 : TITANIUM TI DZVP s: 5 p: 3 d: 2 0.44446896E+05 0.66644146E+04 0.15119865E+04 0.42455078E+03 -0.17276037E-02 -0.13232943E-01 -0.66083718E-01 -0.22746908E+00 cont 0.13680023E+03 0.46514535E+02 -0.47087553E+00 -0.36449013E+00 0.90604942E+02 0.10146858E+02 0.40277164E+01 -0.10181263E+00 0.60429921E+00 0.46944503E+00 0.71270376E+01 0.11031403E+01 0.43244951E+00 -0.21271456E+00 0.71041177E+00 0.41533071E+00 0.61557515E+00 0.85858074E-01 -0.15265739E+00 0.66103502E+00 0.33103287E-01 0.53766903E+03 0.12636414E+03 0.39571379E+02 0.13921750E+02 0.92079975E-02 0.68186751E-01 0.25913240E+00 0.50463902E+00 cont 0.49916806E+01 0.34877872E+00 0.25478908E+01 0.95979351E+00 0.35020635E+00 0.31521968E+00 0.55340101E+00 0.25775434E+00 0.08550000E+00 0.13520016E+02 0.35074523E+01 0.10220948E+01 0.26278615E+00 -0.62413710E-01 -0.26480159E+00 -0.47976999E+00 -0.52405575E+00 0.51000000E-01 TI DZVP2 s: 5 p: 4 d: 2 0.44446896E+05 0.66644146E+04 0.15119865E+04 0.42455078E+03 -0.17276037E-02 -0.13232943E-01 -0.66083718E-01 -0.22746908E+00 cont 0.13680023E+03 0.46514535E+02 -0.47087553E+00 -0.36449013E+00 0.90604942E+02 0.10146858E+02 0.40277164E+01 -0.10181263E+00 0.60429921E+00 0.46944503E+00 0.71270376E+01 0.11031403E+01 0.43244951E+00 -0.21271456E+00 0.71041177E+00 0.41533071E+00 0.61557515E+00 0.85858074E-01 -0.15265739E+00 0.66103502E+00 0.33103287E-01 0.53766903E+03 0.12636414E+03 0.39571379E+02 0.13921750E+02 0.92079975E-02 0.68186751E-01 0.25913240E+00 0.50463902E+00 cont 0.49916806E+01 0.34877872E+00 0.25478908E+01 0.95979351E+00 0.31521968E+00 0.55340101E+00 0.35020635E+00 0.08550000E+00 0.13520016E+02 0.35074523E+01 0.10220948E+01 0.26278615E+00 -0.62413710E-01 -0.26480159E+00 -0.47976999E+00 -0.52405575E+00 0.51000000E-01 : VANADIUM V DZVP s: 5 p: 3 d: 2 0.49145258E+05 0.73661009E+04 0.16699598E+04 0.46843959E+03 -0.17048647E-02 -0.13068546E-01 -0.65404365E-01 -0.22592856E+00 cont 0.15082100E+03 0.51252776E+02 -0.47044029E+00 -0.36702733E+00 0.99480180E+02 0.11213264E+02 0.44778252E+01 -0.10271694E+00 0.60769802E+00 0.46607312E+00 0.79913350E+01 0.12468158E+01 0.48739336E+00 -0.21478088E+00 0.71090444E+00 0.41627090E+00 0.69088903E+00 0.96986550E-01 -0.14902598E+00 0.63308966E+00 0.36763978E-01 0.59512707E+03 0.14000397E+03 0.43941377E+02 0.15526952E+02 -0.91589108E-02 -0.67965657E-01 -0.25889917E+00 -0.50501160E+00 cont 0.55992158E+01 -0.34734433E+00 0.28892723E+01 0.10908884E+01 0.39812973E+00 -0.31914860E+00 -0.55183655E+00 -0.25524257E+00 0.09510000E+00 0.16220473E+02 0.42547424E+01 0.12617714E+01 0.33151450E+00 -0.61638648E-01 -0.26686077E+00 -0.48444431E+00 -0.51113551E+00 0.64000000E-01 V DZVP2 s: 5 p: 4 d: 2 0.49145258E+05 0.73661009E+04 0.16699598E+04 0.46843959E+03 -0.17048647E-02 -0.13068546E-01 -0.65404365E-01 -0.22592856E+00 cont 0.15082100E+03 0.51252776E+02 -0.47044029E+00 -0.36702733E+00 0.99480180E+02 0.11213264E+02 0.44778252E+01 -0.10271694E+00 0.60769802E+00 0.46607312E+00 0.79913350E+01 0.12468158E+01 0.48739336E+00 -0.21478088E+00 0.71090444E+00 0.41627090E+00 0.69088903E+00 0.96986550E-01 -0.14902598E+00 0.63308966E+00 0.36763978E-01 0.59512707E+03 0.14000397E+03 0.43941377E+02 0.15526952E+02 -0.91589108E-02 -0.67965657E-01 -0.25889917E+00 -0.50501160E+00 cont 0.55992158E+01 -0.34734433E+00 0.28892723E+01 0.10908884E+01 -0.31914860E+00 -0.55183655E+00 0.39812973E+00 0.09510000E+00 0.16220473E+02 0.42547424E+01 0.12617714E+01 0.33151450E+00 -0.61638648E-01 -0.26686077E+00 -0.48444431E+00 -0.51113551E+00 0.64000000E-01 : CHROMIUM CR DZVP s: 5 p: 3 d: 2 0.52778745E+05 0.79183017E+04 0.17984871E+04 0.50592005E+03 0.17353805E-02 0.13277517E-01 0.66190554E-01 0.22738481E+00 cont 0.16350058E+03 0.55817634E+02 0.47007283E+00 0.36476534E+00 0.10880412E+03 0.12327387E+02 0.49462295E+01 0.10351710E+00 -0.61151690E+00 -0.46230659E+00 0.89020446E+01 0.13966976E+01 0.54401415E+00 0.21619006E+00 -0.71092027E+00 -0.41735879E+00 0.77736615E+00 0.10703581E+00 0.14687214E+00 -0.61484955E+00 0.39907666E-01 0.66171204E+03 0.15531302E+03 0.48743080E+02 0.17266083E+02 -0.89894064E-02 -0.67276785E-01 -0.25797560E+00 -0.50557997E+00 cont 0.62507652E+01 -0.34714143E+00 0.32504865E+01 0.12284088E+01 0.44784370E+00 -0.32202079E+00 -0.55047775E+00 -0.25390239E+00 0.10510000E+00 0.18832973E+02 0.49791203E+01 0.14918696E+01 0.39585125E+00 -0.61703962E-01 -0.27010797E+00 -0.48809885E+00 -0.50111055E+00 0.75000000E-01 CR DZVP2 s: 5 p: 4 d: 2 0.52778745E+05 0.79183017E+04 0.17984871E+04 0.50592005E+03 0.17353805E-02 0.13277517E-01 0.66190554E-01 0.22738481E+00 cont 0.16350058E+03 0.55817634E+02 0.47007283E+00 0.36476534E+00 0.10880412E+03 0.12327387E+02 0.49462295E+01 0.10351710E+00 -0.61151690E+00 -0.46230659E+00 0.89020446E+01 0.13966976E+01 0.54401415E+00 0.21619006E+00 -0.71092027E+00 -0.41735879E+00 0.77736615E+00 0.10703581E+00 0.14687214E+00 -0.61484955E+00 0.39907666E-01 0.66171204E+03 0.15531302E+03 0.48743080E+02 0.17266083E+02 -0.89894064E-02 -0.67276785E-01 -0.25797560E+00 -0.50557997E+00 cont 0.62507652E+01 -0.34714143E+00 0.32504865E+01 0.12284088E+01 -0.32202079E+00 -0.55047775E+00 0.44784370E+00 0.10510000E+00 0.18832973E+02 0.49791203E+01 0.14918696E+01 0.39585125E+00 -0.61703962E-01 -0.27010797E+00 -0.48809885E+00 -0.50111055E+00 0.75000000E-01 : MANGANESE MN DZVP s: 5 p: 3 d: 2 0.58745692E+05 0.88030393E+04 0.19949330E+04 0.55935363E+03 0.16834860E-02 0.12910309E-01 0.64722594E-01 0.22426573E+00 cont 0.18012270E+03 0.61262134E+02 0.46969494E+00 0.36980486E+00 0.11852803E+03 0.13504946E+02 0.54431834E+01 0.10427704E+00 -0.61400012E+00 -0.45989715E+00 0.98569553E+01 0.15552163E+01 0.60461780E+00 0.21755469E+00 -0.71088593E+00 -0.41837028E+00 0.86296550E+00 0.11671877E+00 0.14376106E+00 -0.60090083E+00 0.42859099E-01 0.74092768E+03 0.17391313E+03 0.54518491E+02 0.19300414E+02 -0.86419915E-02 -0.65224880E-01 -0.25404174E+00 -0.50615193E+00 cont 0.69893098E+01 -0.35142320E+00 0.36326196E+01 0.13738297E+01 0.50142895E+00 -0.32483587E+00 -0.54964146E+00 -0.25172730E+00 0.11290000E+00 0.21257958E+02 0.56579946E+01 0.17029455E+01 0.45188689E+00 0.63027543E-01 0.27540605E+00 0.49168449E+00 0.49148305E+00 0.82000000E-01 MN DZVP2 s: 5 p: 4 d: 2 0.58745692E+05 0.88030393E+04 0.19949330E+04 0.55935363E+03 0.16834860E-02 0.12910309E-01 0.64722594E-01 0.22426573E+00 cont 0.18012270E+03 0.61262134E+02 0.46969494E+00 0.36980486E+00 0.11852803E+03 0.13504946E+02 0.54431834E+01 0.10427704E+00 -0.61400012E+00 -0.45989715E+00 0.98569553E+01 0.15552163E+01 0.60461780E+00 0.21755469E+00 -0.71088593E+00 -0.41837028E+00 0.86296550E+00 0.11671877E+00 0.14376106E+00 -0.60090083E+00 0.42859099E-01 0.74092768E+03 0.17391313E+03 0.54518491E+02 0.19300414E+02 -0.86419915E-02 -0.65224880E-01 -0.25404174E+00 -0.50615193E+00 cont 0.69893098E+01 -0.35142320E+00 0.36326196E+01 0.13738297E+01 -0.32483587E+00 -0.54964146E+00 0.50142895E+00 0.11290000E+00 0.21257958E+02 0.56579946E+01 0.17029455E+01 0.45188689E+00 0.63027543E-01 0.27540605E+00 0.49168449E+00 0.49148305E+00 0.82000000E-01 : IRON FE DZVP s: 5 p: 3 d: 2 0.61430227E+05 0.92221760E+04 0.20975969E+04 0.59149040E+03 0.17558777E-02 0.13416923E-01 0.66695446E-01 0.22820507E+00 cont 0.19186062E+03 0.65826328E+02 0.46944994E+00 0.36355687E+00 0.12874074E+03 0.14718133E+02 0.59507543E+01 -0.10491683E+00 0.61796194E+00 0.45600933E+00 0.10859879E+02 0.17194471E+01 0.66645315E+00 0.21849165E+00 -0.71133102E+00 -0.41869468E+00 0.97547614E+00 0.12311432E+00 -0.14410538E+00 0.59581339E+00 0.44879498E-01 0.78062030E+03 0.18400622E+03 0.58084467E+02 0.20759795E+02 -0.91216838E-02 -0.68003994E-01 -0.25976807E+00 -0.50601385E+00 cont 0.75934515E+01 -0.34190824E+00 0.40279173E+01 0.15264700E+01 0.55737016E+00 -0.32729618E+00 -0.54814998E+00 -0.25066287E+00 0.12100000E+00 0.23929316E+02 0.63999013E+01 0.19317417E+01 0.51152789E+00 -0.63492089E-01 -0.27839134E+00 -0.49381955E+00 -0.48626945E+00 0.90000000E-01 FE DZVP2 s: 5 p: 4 d: 2 0.61430227E+05 0.92221760E+04 0.20975969E+04 0.59149040E+03 0.17558777E-02 0.13416923E-01 0.66695446E-01 0.22820507E+00 cont 0.19186062E+03 0.65826328E+02 0.46944994E+00 0.36355687E+00 0.12874074E+03 0.14718133E+02 0.59507543E+01 -0.10491683E+00 0.61796194E+00 0.45600933E+00 0.10859879E+02 0.17194471E+01 0.66645315E+00 0.21849165E+00 -0.71133102E+00 -0.41869468E+00 0.97547614E+00 0.12311432E+00 -0.14410538E+00 0.59581339E+00 0.44879498E-01 0.78062030E+03 0.18400622E+03 0.58084467E+02 0.20759795E+02 -0.91216838E-02 -0.68003994E-01 -0.25976807E+00 -0.50601385E+00 cont 0.75934515E+01 -0.34190824E+00 0.40279173E+01 0.15264700E+01 -0.32729618E+00 -0.54814998E+00 0.55737016E+00 0.12100000E+00 0.23929316E+02 0.63999013E+01 0.19317417E+01 0.51152789E+00 -0.63492089E-01 -0.27839134E+00 -0.49381955E+00 -0.48626945E+00 0.90000000E-01 : COBALT CO DZVP s: 5 p: 3 d: 2 0.67981042E+05 0.10193428E+05 0.23131814E+04 0.65007779E+03 -0.17023802E-02 -0.13038621E-01 -0.65188001E-01 -0.22502897E+00 cont 0.21006015E+03 0.71774498E+02 -0.46914571E+00 -0.36865863E+00 0.13932221E+03 0.16002786E+02 0.64919353E+01 0.10555778E+00 -0.62009544E+00 -0.45397250E+00 0.11910394E+02 0.18904105E+01 0.73022776E+00 -0.21912727E+00 0.71142009E+00 0.41922483E+00 0.10586020E+01 0.13009048E+00 0.13928931E+00 -0.58643150E+00 0.46853013E-01 0.85279139E+03 0.20106964E+03 0.63521345E+02 0.22748649E+02 -0.90265666E-02 -0.67509837E-01 -0.25902515E+00 -0.50639189E+00 cont 0.83427755E+01 -0.34185211E+00 0.44476087E+01 0.16858780E+01 0.61512086E+00 -0.32895347E+00 -0.54729942E+00 -0.25001626E+00 0.12660000E+00 0.26532469E+02 0.71258945E+01 0.21547673E+01 0.56885998E+00 -0.64475898E-01 -0.28236592E+00 -0.49565362E+00 -0.48065195E+00 0.97000000E-01 CO DZVP2 s: 5 p: 4 d: 2 0.67981042E+05 0.10193428E+05 0.23131814E+04 0.65007779E+03 -0.17023802E-02 -0.13038621E-01 -0.65188001E-01 -0.22502897E+00 cont 0.21006015E+03 0.71774498E+02 -0.46914571E+00 -0.36865863E+00 0.13932221E+03 0.16002786E+02 0.64919353E+01 0.10555778E+00 -0.62009544E+00 -0.45397250E+00 0.11910394E+02 0.18904105E+01 0.73022776E+00 -0.21912727E+00 0.71142009E+00 0.41922483E+00 0.10586020E+01 0.13009048E+00 0.13928931E+00 -0.58643150E+00 0.46853013E-01 0.85279139E+03 0.20106964E+03 0.63521345E+02 0.22748649E+02 -0.90265666E-02 -0.67509837E-01 -0.25902515E+00 -0.50639189E+00 cont 0.83427755E+01 -0.34185211E+00 0.44476087E+01 0.16858780E+01 -0.32895347E+00 -0.54729942E+00 0.61512086E+00 0.12660000E+00 0.26532469E+02 0.71258945E+01 0.21547673E+01 0.56885998E+00 -0.64475898E-01 -0.28236592E+00 -0.49565362E+00 -0.48065195E+00 0.97000000E-01 : NICKEL NI DZVP s: 5 p: 3 d: 2 0.72509042E+05 0.10879176E+05 0.24716460E+04 0.69582606E+03 -0.17207501E-02 -0.13163748E-01 -0.65656712E-01 -0.22590269E+00 cont 0.22537504E+03 0.77240158E+02 -0.46891569E+00 -0.36728407E+00 0.15036412E+03 0.17331092E+02 0.70488555E+01 0.10612155E+00 -0.62289972E+00 -0.45126310E+00 0.13006396E+02 0.20682821E+01 0.79634338E+00 -0.21955898E+00 0.71117415E+00 0.41996867E+00 0.11407612E+01 0.13649558E+00 0.13450418E+00 -0.57911795E+00 0.48640151E-01 0.92537823E+03 0.21837918E+03 0.69075894E+02 0.24794186E+02 0.89808008E-02 0.67256833E-01 0.25871992E+00 0.50670798E+00 cont 0.91177270E+01 0.34125309E+00 0.48865556E+01 0.18520568E+01 0.67489048E+00 0.33026536E+00 0.54657530E+00 0.24968217E+00 0.13510000E+00 0.29229659E+02 0.78789145E+01 0.23861160E+01 0.62824374E+00 -0.65395291E-01 -0.28601297E+00 -0.49715644E+00 -0.47563686E+00 0.10400000E+00 NI DZVP2 s: 5 p: 4 d: 2 0.72509042E+05 0.10879176E+05 0.24716460E+04 0.69582606E+03 -0.17207501E-02 -0.13163748E-01 -0.65656712E-01 -0.22590269E+00 cont 0.22537504E+03 0.77240158E+02 -0.46891569E+00 -0.36728407E+00 0.15036412E+03 0.17331092E+02 0.70488555E+01 0.10612155E+00 -0.62289972E+00 -0.45126310E+00 0.13006396E+02 0.20682821E+01 0.79634338E+00 -0.21955898E+00 0.71117415E+00 0.41996867E+00 0.11407612E+01 0.13649558E+00 0.13450418E+00 -0.57911795E+00 0.48640151E-01 0.92537823E+03 0.21837918E+03 0.69075894E+02 0.24794186E+02 0.89808008E-02 0.67256833E-01 0.25871992E+00 0.50670798E+00 cont 0.91177270E+01 0.34125309E+00 0.48865556E+01 0.18520568E+01 0.33026536E+00 0.54657530E+00 0.67489048E+00 0.13510000E+00 0.29229659E+02 0.78789145E+01 0.23861160E+01 0.62824374E+00 -0.65395291E-01 -0.28601297E+00 -0.49715644E+00 -0.47563686E+00 0.10400000E+00 : COPPER CU DZVP s: 5 p: 3 d: 2 0.80289620E+05 0.12027338E+05 0.27242575E+04 0.76356173E+03 -0.16562161E-02 -0.12709252E-01 -0.63851764E-01 -0.22211535E+00 cont 0.24606459E+03 0.83868363E+02 -0.46860492E+00 -0.37337930E+00 0.16179726E+03 0.18725375E+02 0.76364165E+01 0.10667589E+00 -0.62459431E+00 -0.44967238E+00 0.14150829E+02 0.22528304E+01 0.86448861E+00 -0.21980770E+00 0.71087602E+00 0.42065715E+00 0.12230963E+01 0.14297710E+00 0.13031688E+00 -0.57086009E+00 0.50460335E-01 0.10029745E+04 0.23662530E+03 0.74892321E+02 0.26931252E+02 0.89143107E-02 0.66970428E-01 0.25841474E+00 0.50706202E+00 cont 0.99267759E+01 0.34075115E+00 0.53446648E+01 0.20247480E+01 0.73663308E+00 0.33137451E+00 0.54598708E+00 0.24947671E+00 0.14100000E+00 0.31812667E+02 0.86058716E+01 0.26093411E+01 0.68521349E+00 -0.66889144E-01 -0.29074008E+00 -0.49841945E+00 -0.46972514E+00 0.11000000E+00 : COPPER CU DZVP2 s: 5 p: 4 d: 2 0.80289620E+05 0.12027338E+05 0.27242575E+04 0.76356173E+03 -0.16562161E-02 -0.12709252E-01 -0.63851764E-01 -0.22211535E+00 cont 0.24606459E+03 0.83868363E+02 -0.46860492E+00 -0.37337930E+00 0.16179726E+03 0.18725375E+02 0.76364165E+01 0.10667589E+00 -0.62459431E+00 -0.44967238E+00 0.14150829E+02 0.22528304E+01 0.86448861E+00 -0.21980770E+00 0.71087602E+00 0.42065715E+00 0.12230963E+01 0.14297710E+00 0.13031688E+00 -0.57086009E+00 0.50460335E-01 0.10029745E+04 0.23662530E+03 0.74892321E+02 0.26931252E+02 0.89143107E-02 0.66970428E-01 0.25841474E+00 0.50706202E+00 cont 0.99267759E+01 0.34075115E+00 0.53446648E+01 0.20247480E+01 0.33137451E+00 0.54598708E+00 0.73663308E+00 0.14100000E+00 0.31812667E+02 0.86058716E+01 0.26093411E+01 0.68521349E+00 -0.66889144E-01 -0.29074008E+00 -0.49841945E+00 -0.46972514E+00 0.11000000E+00 : ZINC ZN DZVP s: 5 p: 3 d: 2 0.82904220E+05 0.12444232E+05 0.28298529E+04 0.79789288E+03 -0.17313186E-02 -0.13232835E-01 -0.65890077E-01 -0.22619884E+00 cont 0.25906473E+03 0.89079512E+02 -0.46839115E+00 -0.36691557E+00 0.17368172E+03 0.20166497E+02 0.82470819E+01 -0.10716236E+00 0.62649824E+00 0.44782060E+00 0.15316584E+02 0.24557493E+01 0.95487774E+00 -0.22123747E+00 0.70919114E+00 0.42241465E+00 0.14100034E+01 0.16934407E+00 -0.14046519E+00 0.60127450E+00 0.59221002E-01 0.10851785E+04 0.25618093E+03 0.81140253E+02 0.29222520E+02 0.88260261E-02 0.66445494E-01 0.25742462E+00 0.50714550E+00 cont 0.10793695E+02 0.34143564E+00 0.58412904E+01 0.22263660E+01 0.82116401E+00 0.33121254E+00 0.54637606E+00 0.24681443E+00 0.16900000E+00 0.38093467E+02 0.10423756E+02 0.32532521E+01 0.90975287E+00 -0.60696644E-01 -0.27605004E+00 -0.49826379E+00 -0.46898980E+00 0.17200000E+00 ZN DZVP2 s: 5 p: 4 d: 2 0.82904220E+05 0.12444232E+05 0.28298529E+04 0.79789288E+03 -0.17313186E-02 -0.13232835E-01 -0.65890077E-01 -0.22619884E+00 cont 0.25906473E+03 0.89079512E+02 -0.46839115E+00 -0.36691557E+00 0.17368172E+03 0.20166497E+02 0.82470819E+01 -0.10716236E+00 0.62649824E+00 0.44782060E+00 0.15316584E+02 0.24557493E+01 0.95487774E+00 -0.22123747E+00 0.70919114E+00 0.42241465E+00 0.14100034E+01 0.16934407E+00 -0.14046519E+00 0.60127450E+00 0.59221002E-01 0.10851785E+04 0.25618093E+03 0.81140253E+02 0.29222520E+02 0.88260261E-02 0.66445494E-01 0.25742462E+00 0.50714550E+00 cont 0.10793695E+02 0.34143564E+00 0.58412904E+01 0.22263660E+01 0.33121254E+00 0.54637606E+00 0.82116401E+00 0.16900000E+00 0.38093467E+02 0.10423756E+02 0.32532521E+01 0.90975287E+00 -0.60696644E-01 -0.27605004E+00 -0.49826379E+00 -0.46898980E+00 0.17200000E+00 : GALLIUM GA DZVP s: 5 p: 4 d: 2 0.88374045E+05 0.13268905E+05 0.30187941E+04 0.85178841E+03 0.17358107E-02 0.13260532E-01 0.65975943E-01 0.22626583E+00 cont 0.27687619E+03 0.95345324E+02 0.46810109E+00 0.36688218E+00 0.18596030E+03 0.21670749E+02 0.88893894E+01 -0.10764533E+00 0.62772653E+00 0.44663790E+00 0.16533626E+02 0.26666023E+01 0.10515414E+01 0.22265954E+00 -0.70817740E+00 -0.42338458E+00 0.15625465E+01 0.20761147E+00 -0.15772527E+00 0.63911785E+00 0.73543890E-01 0.11631955E+04 0.27489727E+03 0.87255989E+02 0.31534864E+02 -0.88407397E-02 -0.66506226E-01 -0.25736021E+00 -0.50652975E+00 cont 0.11700611E+02 -0.34114499E+00 0.63876673E+01 0.24667022E+01 0.93619401E+00 -0.32781640E+00 -0.54244222E+00 -0.25055938E+00 0.38127270E+00 0.12550959E+00 -0.21248639E+00 -0.55175482E+00 0.41071664E-01 0.38058272E+02 0.10361522E+02 0.31603523E+01 0.84771945E+00 -0.70035840E-01 -0.30525740E+00 -0.51672604E+00 -0.42780520E+00 0.16200000E+00 : GERMANIUM GE DZVP s: 5 p: 4 d: 2 0.10066623E+06 0.15061973E+05 0.34041946E+04 0.95121698E+03 -0.16005793E-02 -0.12309409E-01 -0.62206171E-01 -0.21834364E+00 cont 0.30564810E+03 0.10388138E+03 -0.46753751E+00 -0.37971324E+00 0.19854803E+03 0.23264865E+02 0.95835004E+01 -0.10816694E+00 0.62661300E+00 0.44778998E+00 0.17789102E+02 0.28895735E+01 0.11609259E+01 -0.22474438E+00 0.70960977E+00 0.42198273E+00 0.17840838E+01 0.25387404E+00 -0.17767657E+00 0.66761280E+00 0.92198089E-01 0.13169306E+04 0.31076532E+03 0.98041716E+02 0.35149991E+02 0.80488769E-02 0.61606635E-01 0.24688944E+00 0.50664835E+00 cont 0.12949247E+02 0.35571048E+00 0.69476147E+01 0.27037889E+01 0.10484809E+01 0.32776485E+00 0.54289766E+00 0.24668856E+00 0.44171254E+00 0.16060936E+00 0.25576960E+00 0.53783289E+00 0.57407579E-01 0.43663751E+02 0.11979210E+02 0.37227864E+01 0.10423715E+01 0.66464794E-01 0.29829687E+00 0.52032598E+00 0.42028936E+00 0.21800000E+00 : ARSENIC AS DZVP s: 5 p: 4 d: 2 0.10736586E+06 0.16064053E+05 0.36306518E+04 0.10145283E+04 -0.15957244E-02 -0.12272200E-01 -0.62036200E-01 -0.21786565E+00 cont 0.32607429E+03 0.11086519E+03 -0.46721078E+00 -0.38057830E+00 0.21162924E+03 0.24887312E+02 0.10286190E+02 -0.10860483E+00 0.62711795E+00 0.44730107E+00 0.19090514E+02 0.31202838E+01 0.12751351E+01 -0.22701131E+00 0.71378232E+00 0.41802476E+00 0.20202307E+01 0.30320856E+00 -0.19448639E+00 0.68715012E+00 0.11132560E+00 0.14162409E+04 0.33427920E+03 0.10552400E+03 0.37887140E+02 0.79561272E-02 0.61037286E-01 0.24549262E+00 0.50625538E+00 cont 0.13987612E+02 0.35733748E+00 0.75293458E+01 0.29610269E+01 0.11706232E+01 -0.32758036E+00 -0.54296514E+00 -0.24337570E+00 0.19623058E+00 0.52522095E+00 -0.54879515E+00 -0.27959734E+00 0.70474750E-01 0.49428820E+02 0.13648114E+02 0.43052959E+01 0.12466446E+01 0.63674396E-01 0.29272502E+00 0.52334169E+00 0.41420438E+00 0.27300000E+00 : SELENIUM SE DZVP s: 5 p: 4 d: 2 0.11428876E+06 0.17099740E+05 0.38646762E+04 0.10799532E+04 -0.15910384E-02 -0.12236202E-01 -0.61872269E-01 -0.21740275E+00 cont 0.34718530E+03 0.11808358E+03 -0.46689167E+00 -0.38142019E+00 0.22512776E+03 0.26565068E+02 0.11015583E+02 -0.10902018E+00 0.62756293E+00 0.44686605E+00 0.20437016E+02 0.33604973E+01 0.13940505E+01 -0.22942094E+00 0.71970399E+00 0.41254176E+00 0.22645278E+01 0.35443571E+00 -0.20832194E+00 0.70415153E+00 0.13190644E+00 0.15192830E+04 0.35872461E+03 0.11331008E+03 0.40737581E+02 0.78684813E-02 0.60486618E-01 0.24410706E+00 0.50586028E+00 cont 0.15069746E+02 0.35897367E+00 0.81294894E+01 0.32274327E+01 0.12950982E+01 0.32820518E+00 0.54386747E+00 0.23880119E+00 0.61261977E+00 0.22722674E+00 0.30877928E+00 0.54470871E+00 0.80624771E-01 0.55372108E+02 0.15372963E+02 0.49092288E+01 0.14602416E+01 0.61436154E-01 0.28821940E+00 0.52597966E+00 0.40904994E+00 0.32100000E+00 : BROMIUM BR DZVP s: 5 p: 4 d: 2 0.11535410E+06 0.17308390E+05 0.39328534E+04 0.11077723E+04 0.16893782E-02 0.12921849E-01 0.64556610E-01 0.22287210E+00 cont 0.35963336E+03 0.12369988E+03 0.46683365E+00 0.37268697E+00 0.23912180E+03 0.28268127E+02 0.11750566E+02 0.10936399E+00 -0.62943771E+00 -0.44498708E+00 0.21829964E+02 0.36088257E+01 0.15164865E+01 0.23187339E+00 -0.72724571E+00 -0.40558656E+00 0.25209367E+01 0.40934146E+00 0.22026256E+00 -0.71631213E+00 0.15309526E+00 0.15803739E+04 0.37309755E+03 0.11835233E+03 0.42858955E+02 0.81757209E-02 0.62552505E-01 0.24847446E+00 0.50541372E+00 cont 0.15977874E+02 0.35234428E+00 0.87533275E+01 0.35160335E+01 0.14307378E+01 0.32835036E+00 0.54379910E+00 0.23578590E+00 0.70915076E+00 0.26568349E+00 -0.32441623E+00 -0.53954163E+00 0.94399501E-01 0.61514414E+02 0.17161983E+02 0.55384706E+01 0.16848166E+01 0.59577684E-01 0.28437807E+00 0.52818558E+00 0.40477237E+00 0.36200000E+00 : KRYPTON KR DZVP s: 5 p: 4 d: 2 0.12109587E+06 0.18179499E+05 0.41350244E+04 0.11665606E+04 -0.17062131E-02 -0.13037190E-01 -0.64991492E-01 -0.22366779E+00 cont 0.37952584E+03 0.13087605E+03 -0.46658390E+00 -0.37150060E+00 0.25348193E+03 0.30046232E+02 0.12525789E+02 0.10972648E+00 -0.63018005E+00 -0.44424484E+00 0.23269098E+02 0.38678875E+01 0.16436802E+01 -0.23436072E+00 0.73518935E+00 0.39837979E+00 0.27904565E+01 0.46764855E+00 0.23057668E+00 -0.72494652E+00 0.17508989E+00 0.16598844E+04 0.39252006E+03 0.12489496E+03 0.45428589E+02 -0.83194825E-02 -0.63394056E-01 -0.25001951E+00 -0.50492661E+00 cont 0.17016209E+02 -0.34979567E+00 0.93987393E+01 0.38150619E+01 0.15717667E+01 -0.32901416E+00 -0.54381782E+00 -0.23245679E+00 0.81017450E+00 0.30647467E+00 0.33733383E+00 0.53529313E+00 0.10935396E+00 0.67819399E+02 0.19003541E+02 0.61890315E+01 0.19192995E+01 0.58071899E-01 0.28127746E+00 0.53010521E+00 0.40085328E+00 0.40200000E+00 : ORBITAL BASIS SETS : : FIFTH ROW ATOMS : : RUBIDIUM RB DZVP s: 6 p: 5 d: 2 0.13151506E+06 0.19719217E+05 0.44743040E+04 0.12577508E+04 -0.16499295E-02 -0.12637189E-01 -0.63384239E-01 -0.22010846E+00 cont 0.13981533E+03 0.40751700E+03 -0.37747997E+00 -0.46593215E+00 0.26784558E+03 0.32002599E+02 0.13411946E+02 0.11022853E+00 -0.62605580E+00 -0.44841621E+00 0.24685461E+02 0.41766912E+01 0.18093356E+01 -0.23786791E+00 0.73124139E+00 0.40378989E+00 0.30379536E+01 0.54666656E+00 0.22100436E+00 0.24708081E+00 -0.72794531E+00 -0.41950152E+00 0.30079901E+00 0.37747925E-01 -0.14763915E+00 0.76435708E+00 0.15984002E-01 0.18138928E+04 0.42815812E+03 0.13584109E+03 0.49252882E+02 0.79110380E-02 0.60908133E-01 0.24442326E+00 0.50442214E+00 cont 0.18408753E+02 0.35775045E+00 0.10102383E+02 0.41521422E+01 0.17413779E+01 0.32762152E+00 0.54185074E+00 0.23299814E+00 0.94123369E+00 0.37909037E+00 -0.34597006E+00 -0.54081540E+00 0.14350018E+00 0.03580000E+00 0.13085515E+03 0.37952944E+02 0.13467338E+02 0.49424752E+01 0.20273721E-01 0.12666242E+00 0.35776857E+00 0.49204493E+00 cont 0.17083314E+01 0.27985076E+00 0.06000000E+00 : STRONTIUM SR DZVP s: 6 p: 5 d: 3 0.13960084E+06 0.20926659E+05 0.47462276E+04 0.13333111E+04 -0.16378316E-02 -0.12549879E-01 -0.63023773E-01 -0.21929393E+00 cont 0.43168069E+03 0.14800238E+03 -0.46579144E+00 -0.37876578E+00 0.28306519E+03 0.33893445E+02 0.14249833E+02 -0.11056330E+00 0.62673295E+00 0.44769675E+00 0.26238979E+02 0.44540778E+01 0.19483734E+01 -0.24018346E+00 0.74071444E+00 0.39499938E+00 0.33118117E+01 0.62127798E+00 0.26072109E+00 -0.26237863E+00 0.75298030E+00 0.40203210E+00 0.39263117E+00 0.56524213E-01 -0.17315449E+00 0.74828075E+00 0.23739568E-01 0.19276125E+04 0.45511466E+03 0.14447812E+03 0.52462802E+02 0.78538837E-02 0.60561912E-01 0.24348583E+00 0.50396506E+00 cont 0.19651785E+02 0.35888527E+00 0.10775800E+02 0.44620421E+01 0.18943082E+01 -0.33047704E+00 -0.54191466E+00 -0.22773868E+00 0.10524225E+01 0.44024904E+00 0.37238697E+00 0.53487950E+00 0.17565030E+00 0.04630000E+00 0.14312708E+03 0.41621804E+02 0.14836735E+02 0.54956655E+01 0.19651201E-01 0.12414182E+00 0.35542701E+00 0.49384185E+00 cont 0.19302776E+01 0.27742543E+00 0.9140950678895 0.3459378567554 0.1224188318143 -0.2160249 -0.27058493 -0.51606138 0.07800000E+00 : YTTRIUM Y DZVP s: 6 p: 5 d: 3 0.14719699E+06 0.22066574E+05 0.50053894E+04 0.14063860E+04 0.16363662E-02 0.12537170E-01 0.62955151E-01 0.21906558E+00 cont 0.45553662E+03 0.15628319E+03 0.46550185E+00 0.37925046E+00 0.29895115E+03 0.35781585E+02 0.15071000E+02 0.11080655E+00 -0.62937996E+00 -0.44499432E+00 0.27841738E+02 0.47324406E+01 0.20840820E+01 0.24233883E+00 -0.75309832E+00 -0.38329469E+00 0.36285134E+01 0.69598988E+00 0.29185788E+00 0.27254801E+00 -0.76602649E+00 -0.39521020E+00 0.42479369E+00 0.64325399E-01 0.18473829E+00 -0.76524647E+00 0.25969031E-01 0.20455614E+04 0.48306531E+03 0.15345325E+03 0.55792035E+02 -0.77963416E-02 -0.60199732E-01 -0.24248552E+00 -0.50361483E+00 cont 0.20934875E+02 -0.36004743E+00 0.11447531E+02 0.47602696E+01 0.20395849E+01 -0.33522336E+00 -0.54332779E+00 -0.21950767E+00 0.11815298E+01 0.49856174E+00 -0.38298970E+00 -0.52926416E+00 0.20057946E+00 0.05350000E+00 0.16347263E+03 0.47645344E+02 0.17065635E+02 0.63988715E+01 0.17478492E-01 0.11390841E+00 0.34044507E+00 0.49576763E+00 cont 0.23007206E+01 0.29384986E+00 0.15022957E+01 0.45494000E+00 0.12656146E+00 0.19480335E+00 0.47826094E+00 0.57108445E+00 0.28500000E-01 : ZIRCONIUM ZR DZVP s: 6 p: 5 d: 3 0.15475961E+06 0.23203448E+05 0.52648042E+04 0.14799713E+04 0.16380190E-02 0.12546190E-01 0.62972051E-01 0.21899162E+00 cont 0.47971858E+03 0.16471597E+03 0.46524233E+00 0.37945770E+00 0.31493173E+03 0.37805987E+02 0.15970234E+02 0.11113466E+00 -0.62929348E+00 -0.44508230E+00 0.29462766E+02 0.50379026E+01 0.22358209E+01 0.24483394E+00 -0.76072426E+00 -0.37673394E+00 0.39415221E+01 0.77735416E+00 0.32766994E+00 -0.28196391E+00 0.77376575E+00 0.39367403E+00 0.47665334E+00 0.74204673E-01 -0.18520305E+00 0.74448719E+00 0.29367694E-01 0.21777945E+04 0.51419091E+03 0.16331121E+03 0.59394590E+02 -0.76791480E-02 -0.59478273E-01 -0.24073036E+00 -0.50320792E+00 cont 0.22307656E+02 -0.36239511E+00 0.12174666E+02 0.50974209E+01 0.22052320E+01 -0.33741394E+00 -0.54336429E+00 -0.21533073E+00 0.13125044E+01 0.55904420E+00 -0.39460158E+00 -0.52429790E+00 0.22701453E+00 0.05960000E+00 0.17991428E+03 0.52518687E+02 0.18870254E+02 0.71277747E+01 0.16559176E-01 0.10970423E+00 0.33469946E+00 0.49743769E+00 cont 0.25954845E+01 0.29760565E+00 0.17662955E+01 0.55271310E+00 0.15940008E+00 -0.20674698E+00 -0.49562323E+00 -0.53520374E+00 0.35200000E-01 : NOBIUM NB DZVP s: 6 p: 5 d: 3 0.16151844E+06 0.24228125E+05 0.55021840E+04 0.15488033E+04 0.16519197E-02 0.12641305E-01 0.63331317E-01 0.21964904E+00 cont 0.50295061E+03 0.17306900E+03 0.46501907E+00 0.37849351E+00 0.33147133E+03 0.39850414E+02 0.16871947E+02 -0.11140846E+00 0.63032241E+00 0.44403671E+00 0.31140051E+02 0.53478117E+01 0.23861171E+01 0.24713791E+00 -0.76999478E+00 -0.36848208E+00 0.42712924E+01 0.86010710E+00 0.36298836E+00 -0.28955121E+00 0.78093936E+00 0.39166097E+00 0.53373305E+00 0.82848505E-01 0.18680772E+00 -0.72514562E+00 0.32213452E-01 0.22995578E+04 0.54312805E+03 0.17264752E+03 0.62880700E+02 -0.76497637E-02 -0.59284589E-01 -0.24012407E+00 -0.50286278E+00 cont 0.23662907E+02 -0.36303494E+00 0.12917423E+02 0.54425230E+01 0.23745651E+01 -0.33996314E+00 -0.54340973E+00 -0.21094618E+00 0.14516914E+01 0.62284850E+00 -0.40216289E+00 -0.52021126E+00 0.25425670E+00 0.06490000E+00 0.19469324E+03 0.56948750E+02 0.20540995E+02 0.78193562E+01 0.16119062E-01 0.10768994E+00 0.33177669E+00 0.49793791E+00 cont 0.28843399E+01 0.29792097E+00 0.20330360E+01 0.65209329E+00 0.19238667E+00 -0.21538579E+00 -0.50627150E+00 -0.51085218E+00 0.41700000E-01 : MOLYBDENIUM MO DZVP s: 6 p: 5 d: 3 0.17034394E+06 0.25548859E+05 0.58004887E+04 0.16320785E+04 -0.16423389E-02 -0.12571028E-01 -0.63036058E-01 -0.21893678E+00 cont 0.52978964E+03 0.18222550E+03 -0.46475199E+00 -0.37972611E+00 0.34833319E+03 0.41978603E+02 0.17818517E+02 0.11170181E+00 -0.63043445E+00 -0.44392426E+00 0.32858543E+02 0.56718438E+01 0.25429626E+01 -0.24945020E+00 0.77815758E+00 0.36142869E+00 0.46121484E+01 0.94651162E+00 0.39941416E+00 0.29592072E+00 -0.78503062E+00 -0.39216298E+00 0.58733550E+00 0.90938428E-01 -0.18498946E+00 0.70542662E+00 0.34753133E-01 0.24280420E+04 0.57359779E+03 0.18242914E+03 0.66517647E+02 0.76040862E-02 0.58997581E-01 0.23933602E+00 0.50252543E+00 cont 0.25071874E+02 0.36396966E+00 0.13679030E+02 0.57958646E+01 0.25476963E+01 -0.34271097E+00 -0.54347498E+00 -0.20650347E+00 0.15962689E+01 0.68782000E+00 0.40849061E+00 0.51685536E+00 0.28147023E+00 0.06970000E+00 0.21104075E+03 0.61822591E+02 0.22365748E+02 0.85687267E+01 -0.15570897E-01 -0.10513944E+00 -0.32805757E+00 -0.49873004E+00 cont 0.31940065E+01 -0.29980074E+00 0.23040401E+01 0.75354227E+00 0.22590200E+00 -0.22243021E+00 -0.51335614E+00 -0.49278117E+00 0.48200000E-01 : TECHNICIUM TC DZVP s: 6 p: 5 d: 3 0.17968619E+06 0.26943263E+05 0.61143029E+04 0.17192835E+04 -0.16302119E-02 -0.12483896E-01 -0.62676591E-01 -0.21809349E+00 cont 0.55774914E+03 0.19170466E+03 -0.46449362E+00 -0.38115959E+00 0.36560662E+03 0.44182321E+02 0.18802503E+02 0.11199611E+00 -0.63013750E+00 -0.44423138E+00 0.34621941E+02 0.60080799E+01 0.27051262E+01 -0.25167211E+00 0.78536699E+00 0.35534386E+00 0.49630143E+01 0.10356513E+01 0.43715541E+00 0.30124059E+00 -0.78669859E+00 -0.39442380E+00 0.64301250E+00 0.98006613E-01 -0.17817231E+00 0.67576943E+00 0.37216411E-01 0.25610052E+04 0.60485698E+03 0.19281618E+03 0.69518240E+02 0.75974230E-02 0.58218998E-01 0.24019944E+00 0.50846894E+00 cont 0.26210575E+02 0.35773998E+00 0.10708955E+03 0.12237613E+02 0.44912118E+01 -0.23793241E-01 0.49521798E+00 0.58125427E+00 0.18484030E+01 0.77112824E+00 -0.38179622E+00 -0.54360581E+00 0.31068709E+00 0.07650000E+00 0.22883732E+03 0.67165766E+02 0.24376220E+02 0.93936148E+01 -0.14965694E-01 -0.10206897E+00 -0.32311627E+00 -0.49936459E+00 cont 0.35347228E+01 -0.30381080E+00 0.26524986E+01 0.89490988E+00 0.27688701E+00 -0.22115623E+00 -0.51069898E+00 -0.48757962E+00 0.64600000E-01 : RUTHENIUM RU DZVP s: 6 p: 5 d: 3 88363.70 28246.154 6410.4558 1802.7696 -0.16283121E-02 -0.12467994E-01 -0.62598796E-01 -0.21784815 cont 584.99810 201.14280 -0.46426623 -0.38163519 383.36292 46.409099 19.792436 -0.11225130 0.63063007 0.44373509 36.437176 6.3516227 2.8675119 -0.25381605 0.79359270 0.34823814 5.3311415 1.1272716 0.47577665 0.30560417 -0.78808340 -0.39627284 0.70971613 0.10185847 0.17436609 -0.66660107 0.38362722E-01 2680.7499 633.20760 201.99995 72.965137 -0.76318755E-02 -0.58487613E-01 -0.24094528 -0.50838156 cont 27.591142 -0.35640229 112.37554 12.970494 4.8000426 0.23953753E-01 -0.49591818 -0.57958460 2.0022824 0.83448037 0.39094786 0.53994331 0.33682386 0.08200000E+00 244.46943 71.827581 26.135455 10.132053 -0.14756433E-01 -0.10124693 -0.32211649 -0.49925979 cont 3.8536072 -0.30267707 2.9850999 1.0287513 0.32463848 0.22214274 0.50996123 0.48174614 0.78700000E-01 : RHODIUM RH DZVP s: 6 p: 5 d: 3 0.19439954E+06 0.29173202E+05 0.66309115E+04 0.18691158E+04 -0.16557218E-02 -0.12659200E-01 -0.63341595E-01 -0.21933288E+00 cont 0.60835128E+03 0.20992021E+03 -0.46413470E+00 -0.37931386E+00 0.40164960E+03 0.48657116E+02 0.20783860E+02 -0.11246413E+00 0.63202216E+00 0.44233073E+00 0.38301872E+02 0.67034662E+01 0.30313647E+01 -0.25584840E+00 0.80201830E+00 0.34090332E+00 0.57142594E+01 0.12196848E+01 0.51315445E+00 0.30907202E+00 -0.79137801E+00 -0.39568215E+00 0.77922844E+00 0.10527617E+00 0.17310665E+00 -0.65524292E+00 0.39417398E-01 0.28075195E+04 0.66357601E+03 0.21194292E+03 0.76677617E+02 -0.76444674E-02 -0.58528396E-01 -0.24092563E+00 -0.50812328E+00 cont 0.29060298E+02 -0.35620857E+00 0.11786437E+03 0.13719225E+02 0.51161393E+01 0.24124072E-01 -0.49692909E+00 -0.57769921E+00 0.21636268E+01 0.90177592E+00 0.39793947E+00 0.53619141E+00 0.36471451E+00 0.08820000E+00 0.26335664E+03 0.77388640E+02 0.28197650E+02 0.10976687E+02 -0.14268626E-01 -0.99021794E-01 -0.31900268E+00 -0.49992669E+00 cont 0.42068087E+01 -0.30469894E+00 0.33322714E+01 0.11672176E+01 0.37332668E+00 0.22214711E+00 0.50960831E+00 0.47790615E+00 0.92400000E-01 : PALLADIUM PD DZVP s: 6 p: 5 d: 3 0.20719310E+06 0.31063772E+05 0.70477495E+04 0.19812001E+04 0.16165886E-02 0.12382157E-01 0.62232299E-01 0.21692187E+00 cont 0.64275338E+03 0.22095334E+03 0.46381874E+00 0.38327711E+00 0.42008860E+03 0.51043839E+02 0.21860117E+02 0.11274461E+00 -0.63118577E+00 -0.44318191E+00 0.40201336E+02 0.70760011E+01 0.32086931E+01 0.25796900E+00 -0.80795258E+00 -0.33617302E+00 0.61041967E+01 0.13179249E+01 0.55345369E+00 -0.31233861E+00 0.79114633E+00 0.39862190E+00 0.82336027E+00 0.10882257E+00 -0.16230367E+00 0.64480495E+00 0.40126754E-01 0.29724214E+04 0.70211490E+03 0.22406464E+03 0.81023678E+02 -0.75090771E-02 -0.57701132E-01 -0.23901532E+00 -0.50764660E+00 cont 0.30725305E+02 -0.35898041E+00 0.12325971E+03 0.14511928E+02 0.54488286E+01 0.24235835E-01 -0.49683313E+00 -0.57700637E+00 0.23322949E+01 0.97112588E+00 0.40367943E+00 0.53336479E+00 0.39282893E+00 0.09040000E+00 0.28267187E+03 0.83165098E+02 0.30358538E+02 0.11862748E+02 0.13830882E-01 0.96832668E-01 0.31556612E+00 0.50070916E+00 cont 0.45710013E+01 0.30724514E+00 0.35936515E+01 0.12599726E+01 0.40041961E+00 0.23146027E+00 0.51503040E+00 0.46550960E+00 0.95200000E-01 : SILVER AG DZVP s: 6 p: 5 d: 3 0.21508606E+06 0.32258588E+05 0.73243644E+04 0.20613101E+04 -0.16281996E-02 -0.12462075E-01 -0.62533921E-01 -0.21748463E+00 cont 0.66974756E+03 0.23064332E+03 -0.46366479E+00 -0.38243116E+00 0.43915415E+03 0.53421939E+02 0.22916851E+02 0.11295708E+00 -0.63200984E+00 -0.44235419E+00 0.42156406E+02 0.74525892E+01 0.33834738E+01 -0.25990666E+00 0.81502609E+00 0.33020848E+00 0.65120304E+01 0.14164639E+01 0.59312075E+00 0.31484731E+00 -0.79277253E+00 -0.39906820E+00 0.89276310E+00 0.11075096E+00 -0.16100013E+00 0.64155707E+00 0.40647545E-01 0.31104582E+04 0.73504937E+03 0.23478029E+03 0.85002225E+02 0.75053882E-02 0.57651148E-01 0.23881603E+00 0.50739842E+00 cont 0.32294787E+02 0.35908473E+00 0.12899157E+03 0.15303213E+02 0.57835900E+01 -0.24395505E-01 0.49789266E+00 0.57521855E+00 0.25052560E+01 0.10423256E+01 -0.40911226E+00 -0.53032566E+00 0.42178771E+00 0.09860000E+00 0.31027356E+03 0.91144338E+02 0.33219617E+02 0.12983148E+02 -0.12808040E-01 -0.91781711E-01 -0.30792961E+00 -0.50269522E+00 cont 0.50137566E+01 -0.31585623E+00 0.39789803E+01 0.14220407E+01 0.46260392E+00 0.22894085E+00 0.51065955E+00 0.46606274E+00 0.11620000E+00 : CADMIUM CD DZVP s: 6 p: 5 d: 3 0.22537946E+06 0.33798158E+05 0.76716419E+04 0.21581271E+04 0.16193716E-02 0.12397648E-01 0.62265611E-01 0.21683283E+00 cont 0.70093157E+03 0.24126502E+03 0.46341487E+00 0.38357135E+00 0.45853463E+03 0.55894077E+02 0.24031442E+02 0.11319402E+00 -0.63183819E+00 -0.44252072E+00 0.44149814E+02 0.78498518E+01 0.35739404E+01 0.26190175E+00 -0.81975649E+00 -0.32664514E+00 0.69148481E+01 0.15269953E+01 0.64915301E+00 -0.31930359E+00 0.79084491E+00 0.40368593E+00 0.97963685E+00 0.13500069E+00 -0.16898894E+00 0.63925614E+00 0.49219300E-01 0.32865491E+04 0.77672654E+03 0.24806988E+03 0.89772143E+02 -0.73707152E-02 -0.56725829E-01 -0.23638252E+00 -0.50667756E+00 cont 0.34112902E+02 -0.36269489E+00 0.13466571E+03 0.16142855E+02 0.61401879E+01 0.24516794E-01 -0.49764827E+00 -0.57472799E+00 0.26903112E+01 0.11263601E+01 0.41315046E+00 0.52994285E+00 0.46189701E+00 0.11240000E+00 0.32387850E+03 0.95514820E+02 0.35013354E+02 0.13787057E+02 0.13033327E-01 0.92614709E-01 0.30850421E+00 0.50113720E+00 cont 0.53857296E+01 0.31328796E+00 0.44592175E+01 0.16378356E+01 0.55511581E+00 0.22298322E+00 0.51181750E+00 0.45882055E+00 0.14780000E+00 : INDIUM IN DZVP s: 6 p: 5 d: 3 0.23586112E+06 0.35365283E+05 0.80252589E+04 0.22567679E+04 -0.16114341E-02 -0.12339861E-01 -0.62023799E-01 -0.21624065E+00 cont 0.73273538E+03 0.25211518E+03 -0.46316737E+00 -0.38461924E+00 0.47837678E+03 0.58408652E+02 0.25166072E+02 -0.11341491E+00 0.63198634E+00 0.44235818E+00 0.46206297E+02 0.82521932E+01 0.37616341E+01 -0.26374624E+00 0.82570026E+00 0.32178739E+00 0.73377253E+01 0.16380034E+01 0.70771277E+00 0.32327030E+00 -0.79130409E+00 -0.40529346E+00 0.10796188E+01 0.16346497E+00 0.19167566E+00 -0.67696904E+00 0.60867632E-01 0.34336412E+04 0.81131519E+03 0.25914879E+03 0.93891843E+02 -0.73652703E-02 -0.56745591E-01 -0.23656627E+00 -0.50642422E+00 cont 0.35771107E+02 -0.36234335E+00 0.14041031E+03 0.17022779E+02 0.65292809E+01 0.24672186E-01 -0.49653232E+00 -0.57485979E+00 0.28859793E+01 0.12195438E+01 0.51521361E+00 0.41512220E+00 0.52798923E+00 0.14713516E+00 0.27325223E+00 0.98972449E-01 -0.23920496E+00 -0.56371240E+00 0.35133035E-01 0.33748528E+03 0.99570661E+02 0.36596625E+02 0.14499205E+02 0.13270067E-01 0.94248252E-01 0.31097023E+00 0.50042932E+00 cont 0.56939458E+01 0.30847175E+00 0.43763223E+01 0.15233570E+01 0.47834557E+00 0.27130868E+00 0.55544819E+00 0.38588028E+00 0.12700000E+00 : TIN SN DZVP s: 6 p: 5 d: 3 0.24504736E+06 0.36750026E+05 0.83427735E+04 0.23474723E+04 -0.16161520E-02 -0.12371133E-01 -0.62133946E-01 -0.21639771E+00 cont 0.76283620E+03 0.26273793E+03 -0.46297487E+00 -0.38444775E+00 0.49873283E+03 0.60950458E+02 0.26305610E+02 -0.11360522E+00 0.63271820E+00 0.44160859E+00 0.48303913E+02 0.86671437E+01 0.39564692E+01 -0.26553586E+00 0.83088965E+00 0.31767240E+00 0.77681446E+01 0.17526836E+01 0.77029610E+00 -0.32757650E+00 0.79394684E+00 0.40493409E+00 0.12005155E+01 0.19470258E+00 -0.21484201E+00 0.70261138E+00 0.74274051E-01 0.35816969E+04 0.84674434E+03 0.27073208E+03 0.98218372E+02 -0.73658748E-02 -0.56709659E-01 -0.23633754E+00 -0.50602835E+00 cont 0.37496067E+02 -0.36260458E+00 0.14634338E+03 0.17909963E+02 0.69164132E+01 0.24818362E-01 -0.49619259E+00 -0.57442559E+00 0.30806013E+01 0.13119684E+01 0.55868589E+00 0.41930376E+00 0.52890387E+00 0.13917010E+00 0.30090372E+00 0.11542733E+00 -0.29992497E+00 -0.56151552E+00 0.43403292E-01 0.35424033E+03 0.10471075E+03 0.38606721E+02 0.15371790E+02 -0.13298163E-01 -0.94327029E-01 -0.31107815E+00 -0.49958393E+00 cont 0.60921833E+01 -0.30691381E+00 0.48471988E+01 0.17287563E+01 0.56542826E+00 -0.26645583E+00 -0.55816141E+00 -0.37615915E+00 0.15400000E+00 : ANTYMONIUM SB DZVP s: 6 p: 5 d: 3 0.25607333E+06 0.38397817E+05 0.87143415E+04 0.24510514E+04 0.16078336E-02 0.12310819E-01 0.61882168E-01 0.21578086E+00 cont 0.79619247E+03 0.27409077E+03 0.46274029E+00 0.38552503E+00 0.51932174E+03 0.63601065E+02 0.27510965E+02 -0.11382726E+00 0.63233446E+00 0.44198745E+00 0.50444974E+02 0.90971555E+01 0.41604915E+01 -0.26733141E+00 0.83517076E+00 0.31448692E+00 0.82092774E+01 0.18705087E+01 0.83479067E+00 0.33195847E+00 -0.79852197E+00 -0.40279372E+00 0.13261741E+01 0.22737369E+00 -0.23424287E+00 0.72142251E+00 0.87776904E-01 0.37620537E+04 0.88908808E+03 0.28415403E+03 0.10307294E+03 0.72734840E-02 0.56126107E-01 0.23492954E+00 0.50553880E+00 cont 0.39384222E+02 0.36468550E+00 0.15231598E+03 0.18830571E+02 0.73182696E+01 0.24955547E-01 -0.49546160E+00 -0.57443569E+00 0.32844080E+01 0.14113934E+01 0.60814563E+00 -0.42284120E+00 -0.52859778E+00 -0.13314468E+00 0.34968178E+00 0.13927798E+00 -0.32125217E+00 -0.55340509E+00 0.54026207E-01 0.38157661E+03 0.11270694E+03 0.41531027E+02 0.16546109E+02 0.12640062E-01 0.91012463E-01 0.30606042E+00 0.50078233E+00 cont 0.65775021E+01 0.31232278E+00 0.53229522E+01 0.19379668E+01 0.65518290E+00 0.26280884E+00 0.56021199E+00 0.36820195E+00 0.18200000E+00 : TELLIUM TE DZVP s: 6 p: 5 d: 3 0.26546704E+06 0.39815857E+05 0.90402222E+04 0.25444469E+04 -0.16137177E-02 -0.12350162E-01 -0.62025440E-01 -0.21600781E+00 cont 0.82731644E+03 0.28511675E+03 -0.46256155E+00 -0.38523611E+00 0.54045125E+03 0.66270548E+02 0.28716378E+02 0.11401635E+00 -0.63271324E+00 -0.44159603E+00 0.52637588E+02 0.95365952E+01 0.43672865E+01 0.26903762E+00 -0.83962249E+00 -0.31108855E+00 0.86619854E+01 0.19915548E+01 0.90078497E+00 -0.33633936E+00 0.80481053E+00 0.39905754E+00 0.14550912E+01 0.26021484E+00 0.24955121E+00 -0.73869601E+00 0.10190784E+00 0.39502179E+04 0.93393266E+03 0.29849500E+03 0.10824180E+03 -0.71736750E-02 -0.55409816E-01 -0.23303183E+00 -0.50490130E+00 cont 0.41377763E+02 -0.36751165E+00 0.15846596E+03 0.19771745E+02 0.77301177E+01 -0.25098897E-01 0.49491002E+00 0.57431775E+00 0.34938156E+01 0.15152995E+01 0.65961697E+00 0.42660048E+00 0.52769614E+00 0.12771852E+00 0.40644182E+00 0.16253451E+00 0.33878266E+00 0.54186238E+00 0.62245629E-01 0.40516882E+03 0.11978244E+03 0.44181331E+02 0.17636098E+02 -0.12319726E-01 -0.89284670E-01 -0.30344282E+00 -0.50124302E+00 cont 0.70441616E+01 -0.31446612E+00 0.58214668E+01 0.21579560E+01 0.74877360E+00 -0.25862910E+00 -0.56221190E+00 -0.36252214E+00 0.21200000E+00 : IODINE I DZVP s: 6 p: 5 d: 3 0.27484546E+06 0.41233188E+05 0.93667333E+04 0.26384081E+04 -0.16207424E-02 -0.12397578E-01 -0.62200728E-01 -0.21629376E+00 cont 0.85877440E+03 0.29630252E+03 -0.46239490E+00 -0.38484167E+00 0.56183722E+03 0.69040146E+02 0.29980635E+02 0.11422843E+00 -0.63229093E+00 -0.44201788E+00 0.54869684E+02 0.99954585E+01 0.45888678E+01 -0.27079861E+00 0.84264721E+00 0.30916571E+00 0.91208256E+01 0.21196787E+01 0.97089255E+00 -0.34102235E+00 0.81006498E+00 0.39675369E+00 0.15879965E+01 0.29533559E+00 0.26297110E+00 -0.75104120E+00 0.11640157E+00 0.40894554E+04 0.96703359E+03 0.30944213E+03 0.11245886E+03 -0.72365512E-02 -0.55839035E-01 -0.23402424E+00 -0.50470181E+00 cont 0.43118590E+02 -0.36596334E+00 0.16464620E+03 0.20736583E+02 0.81558304E+01 -0.25233036E-01 0.49441915E+00 0.57414619E+00 0.37104872E+01 0.16249990E+01 0.71462156E+00 0.42999553E+00 0.52623712E+00 0.12340625E+00 0.46281925E+00 0.18643116E+00 0.35372508E+00 0.53558305E+00 0.71483483E-01 0.41750324E+03 0.12361483E+03 0.45779039E+02 0.18391663E+02 -0.12725152E-01 -0.91521176E-01 -0.30709885E+00 -0.49963975E+00 cont 0.74217932E+01 -0.30830664E+00 0.62738586E+01 0.23594146E+01 0.83779660E+00 -0.25930054E+00 -0.56507649E+00 -0.35236938E+00 0.24400000E+00 : XENON XE DZVP s: 6 p: 5 d: 3 0.28734687E+06 0.43095301E+05 0.97841285E+04 0.27536384E+04 0.16070787E-02 0.12300120E-01 0.61802475E-01 0.21538809E+00 cont 0.89543918E+03 0.30862368E+03 0.46214848E+00 0.38639706E+00 0.58395609E+03 0.71785110E+02 0.31215704E+02 -0.11438459E+00 0.63322534E+00 0.44105870E+00 0.57171890E+02 0.10450421E+02 0.47963432E+01 -0.27228310E+00 0.84784922E+00 0.30490358E+00 0.96014044E+01 0.22451447E+01 0.10382427E+01 -0.34504855E+00 0.81961899E+00 0.38963108E+00 0.17261286E+01 0.33198921E+00 0.27454001E+00 -0.76094754E+00 0.13115156E+00 0.42595720E+04 0.10074760E+04 0.32255731E+03 0.11730657E+03 0.72161506E-02 0.55681735E-01 0.23357221E+00 0.50440394E+00 cont 0.45043849E+02 0.36652762E+00 0.17116083E+03 0.21710363E+02 0.85862720E+01 -0.25392287E-01 0.49445314E+00 0.57350994E+00 0.39278209E+01 0.17347255E+01 0.76938129E+00 -0.43476892E+00 -0.52419631E+00 -0.11848078E+00 0.52176710E+00 0.21238857E+00 0.36394883E+00 0.53025107E+00 0.81780852E-01 0.44354520E+03 0.13156120E+03 0.19660123E+02 0.48816395E+02 -0.12327761E-01 -0.89162653E-01 -0.49984015E+00 -0.30254279E+00 cont 0.79564419E+01 -0.31340447E+00 0.68245385E+01 0.26049770E+01 0.94221918E+00 -0.25375492E+00 -0.56607077E+00 -0.35110776E+00 0.27500000E+00 : AUXILIARY SETS : : : HYDROGEN H A1 s: 4 0.45000000E+02 0.75000000E+01 0.15000000E+01 0.30000000E+00 s: 4 0.15000000E+02 0.25000000E+01 0.05000000E+01 0.10000000E+00 H A2 s: 3 p: 0 d: 1 0.45000000E+02 0.75000000E+01 0.30000000E+00 0.15000000E+01 s: 3 p: 0 d: 1 0.15000000E+02 0.25000000E+01 0.10000000E+00 0.05000000E+01 H A3 s: 3 0.15000000E+02 0.15000000E+01 0.30000000E+00 s: 3 0.50000000E+01 0.05000000E+01 0.10000000E+00 H A4 s: 4 p: 0 d: 1 0.45000000E+02 0.75000000E+01 0.30000000E+00 0.10000000E+00 0.15000000E+01 s: 4 p: 0 d: 1 0.15000000E+02 0.25000000E+01 0.10000000E+00 0.03000000E+00 0.05000000E+01 : HELIUM HE A1 s: 4 0.54000000E+02 0.90000000E+01 0.18000000E+01 0.36000000E+00 s: 4 0.18000000E+02 0.30000000E+01 0.06000000E+01 0.12000000E+00 HE A2 s: 3 p: 0 d: 1 0.54000000E+02 0.90000000E+01 0.36000000E+00 0.18000000E+01 s: 3 p: 0 d: 1 0.18000000E+02 0.30000000E+01 0.12000000E+00 0.06000000E+01 H A3 s: 3 0.18000000E+02 0.18000000E+01 0.36000000E+00 s: 3 0.60000000E+01 0.06000000E+01 0.12000000E+00 : : SECOND ROW ELEMENTS : AUXILIARY SETS : : LITHIUM : average d,p gives auxiliary d : small s gives p LI A1 s: 5 p: 1 d: 1 0.25600000E+03 0.51200000E+02 0.12800000E+02 0.32000000E+01 0.80000000E+00 0.05000000E+00 0.20000000E+00 s: 5 p: 1 d: 1 0.85300000E+02 0.17100000E+02 0.43000000E+01 0.11000000E+01 0.27000000E+00 0.02000000E+00 0.07000000E+00 : BERYLLIUM BE A1 s: 5 p: 1 d: 1 0.51200000E+03 0.10300000E+03 0.25600000E+02 0.64000000E+01 0.16000000E+01 0.11000000E+00 0.40000000E+00 s: 5 p: 1 d: 1 0.17100000E+02 0.34300000E+02 0.85000000E+01 0.21000000E+01 0.53000000E+00 0.04000000E+00 0.13000000E+00 : BORON : x4 , x5 from (63/5), skip middle d : DZP B A3 s: 4 p: 1 d: 2 0.71680000E+03 0.14340000E+03 0.35840000E+02 0.89600000E+01 0.56000000E+00 0.28000000E+01 0.14000000E+00 s: 4 p: 1 d: 2 0.23890000E+03 0.47790000E+02 0.11950000E+02 0.29900000E+01 0.19000000E+00 0.93000000E+00 0.04700000E+00 : x4 , x5 from (63/5) : TPZ B A1 s: 4 p: 0 d: 3 0.71680000E+03 0.14340000E+03 0.35840000E+02 0.89600000E+01 0.28000000E+01 0.56000000E+00 0.14000000E+00 s: 4 p: 0 d: 3 0.23890000E+03 0.47790000E+02 0.11950000E+02 0.29900000E+01 0.93000000E+00 0.19000000E+00 0.04700000E+00 : QZP : x3.5 , x4.5 , from (73/6) B A2 s: 4 p: 0 d: 4 0.99200000E+03 0.22000000E+03 0.63000000E+02 0.18000000E+02 0.66200000E+01 0.14700000E+01 0.42000000E+00 0.12000000E+00 s: 4 p: 0 d: 4 0.33100000E+03 0.73000000E+02 0.21000000E+02 0.60000000E+01 0.22100000E+01 0.50000000E+00 0.14000000E+00 0.04000000E+00 : CARBON : DZP C A3 s: 4 p: 1 d: 2 0.11140000E+04 0.22300000E+03 0.55720000E+02 0.13900000E+02 0.87000000E+00 0.44000000E+01 0.22000000E+00 s: 4 p: 1 d: 2 0.37100000E+03 0.74200000E+02 0.18600000E+02 0.46400000E+01 0.29000000E+00 0.14700000E+01 0.07300000E+00 : TZP C A1 s: 4 p: 0 d: 3 0.11140000E+04 0.22300000E+03 0.55720000E+02 0.13900000E+02 0.44000000E+01 0.87000000E+00 0.22000000E+00 s: 4 p: 0 d: 3 0.37100000E+03 0.74200000E+02 0.18600000E+02 0.46400000E+01 0.14700000E+01 0.29000000E+00 0.07300000E+00 : QZP C A2 s: 4 p: 0 d: 4 0.15000000E+04 0.33000000E+03 0.94300000E+02 0.27000000E+02 0.99200000E+01 0.22000000E+01 0.63000000E+00 0.18000000E+00 s: 4 p: 0 d: 4 0.50000000E+03 0.11000000E+03 0.31400000E+02 0.09000000E+02 0.33000000E+01 0.73000000E+00 0.21000000E+00 0.06000000E+00 C A4 s: 4 p: 0 d: 4 0.11140000E+04 0.22300000E+03 0.55720000E+02 0.13900000E+02 0.44000000E+01 0.87000000E+00 0.22000000E+00 0.07300000E+00 s: 4 p: 0 d: 4 0.37100000E+03 0.74200000E+02 0.18600000E+02 0.46400000E+01 0.14700000E+01 0.29000000E+00 0.07300000E+00 0.02400000E+00 : NITROGEN N A3 s: 4 p: 1 d: 2 0.16400000E+04 0.32800000E+03 0.82000000E+02 0.20500000E+02 0.12800000E+01 0.64000000E+01 0.32000000E+00 s: 4 p: 1 d: 2 0.55000000E+03 0.11000000E+03 0.27000000E+02 0.68300000E+01 0.43000000E+00 0.21000000E+01 0.11000000E+00 : TZP N A1 s: 4 p: 0 d: 3 0.16400000E+04 0.32800000E+03 0.82000000E+02 0.20500000E+02 0.64000000E+01 0.12800000E+01 0.32000000E+00 s: 4 p: 0 d: 3 0.55000000E+03 0.11000000E+03 0.27000000E+02 0.68300000E+01 0.21000000E+01 0.43000000E+00 0.11000000E+00 : QZP N A2 s: 4 p: 0 d: 4 0.20660000E+04 0.45900000E+03 0.13100000E+03 0.37500000E+02 0.13800000E+02 0.30600000E+01 0.88000000E+00 0.25000000E+00 s: 4 p: 0 d: 4 0.68800000E+03 0.15300000E+03 0.43700000E+02 0.12500000E+02 0.46000000E+01 0.10200000E+01 0.29000000E+00 0.08300000E+00 N A4 s: 4 p: 0 d: 4 0.16400000E+04 0.32800000E+03 0.82000000E+02 0.20500000E+02 0.64000000E+01 0.12800000E+01 0.32000000E+00 0.11000000E+00 s: 4 p: 0 d: 4 0.55000000E+03 0.11000000E+03 0.27000000E+02 0.68300000E+01 0.21000000E+01 0.43000000E+00 0.11000000E+00 0.03700000E+00 : OXYGEN : DZP O A3 s: 4 p: 1 d: 2 0.20000000E+04 0.40000000E+03 0.10000000E+03 0.25000000E+02 0.15600000E+01 0.78000000E+01 0.39000000E+00 s: 4 p: 1 d: 2 0.66670000E+03 0.13300000E+03 0.33300000E+02 0.83000000E+01 0.52000000E+00 0.26000000E+01 0.13000000E+00 : TZP O A1 s: 4 p: 0 d: 3 0.20000000E+04 0.40000000E+03 0.10000000E+03 0.25000000E+02 0.78000000E+01 0.15600000E+01 0.39000000E+00 s: 4 p: 0 d: 3 0.66700000E+03 0.13300000E+03 0.33300000E+02 0.83000000E+01 0.26000000E+01 0.52000000E+00 0.13000000E+00 : QZP O A2 s: 4 p: 0 d: 4 0.25660000E+04 0.57000000E+03 0.16300000E+03 0.46500000E+02 0.17000000E+02 0.38000000E+01 0.10800000E+01 0.31000000E+00 s: 4 p: 0 d: 4 0.85500000E+03 0.19000000E+03 0.54000000E+02 0.15500000E+02 0.56600000E+01 0.12700000E+01 0.36000000E+00 0.10000000E+00 O A4 s: 4 p: 0 d: 4 0.20000000E+04 0.40000000E+03 0.10000000E+03 0.25000000E+02 0.78000000E+01 0.15600000E+01 0.39000000E+00 0.13000000E+00 s: 4 p: 0 d: 4 0.66700000E+03 0.13300000E+03 0.33300000E+02 0.83000000E+01 0.26000000E+01 0.52000000E+00 0.13000000E+00 0.04300000E+00 : FLUORINE : DZP F A3 s: 4 p: 1 d: 2 0.24580000E+04 0.49200000E+03 0.12300000E+03 0.30700000E+02 0.19200000E+01 0.96000000E+01 0.48000000E+00 s: 4 p: 1 d: 2 0.81900000E+03 0.16400000E+03 0.41000000E+02 0.10200000E+02 0.64000000E+00 0.32000000E+01 0.16000000E+00 : TZP F A1 s: 4 p: 0 d: 3 0.24580000E+04 0.49200000E+03 0.12300000E+03 0.30700000E+02 0.96000000E+01 0.19200000E+01 0.48000000E+00 s: 4 p: 0 d: 3 0.81900000E+03 0.16400000E+03 0.41000000E+02 0.10200000E+02 0.32000000E+01 0.64000000E+00 0.16000000E+00 : QZP F A2 s: 4 p: 0 d: 4 0.31000000E+04 0.69000000E+03 0.19700000E+03 0.56300000E+02 0.21000000E+02 0.46000000E+01 0.13300000E+01 0.38000000E+00 s: 4 p: 0 d: 4 0.10350000E+04 0.23000000E+03 0.65700000E+02 0.18800000E+02 0.70000000E+01 0.15300000E+01 0.44000000E+00 0.13000000E+00 : NEON : DZP NE A3 s: 4 p: 1 d: 2 0.30720000E+04 0.61400000E+03 0.15360000E+03 0.38400000E+02 0.24000000E+01 0.12000000E+02 0.60000000E+00 s: 4 p: 1 d: 2 0.10240000E+04 0.20480000E+03 0.51200000E+02 0.12800000E+02 0.80000000E+00 0.40000000E+01 0.20000000E+00 : TZP NE A1 s: 4 p: 0 d: 3 0.30720000E+04 0.61400000E+03 0.15360000E+03 0.38400000E+02 0.12000000E+02 0.24000000E+01 0.60000000E+00 s: 4 p: 0 d: 3 0.10240000E+04 0.20480000E+03 0.51200000E+02 0.12800000E+02 0.40000000E+01 0.80000000E+00 0.20000000E+00 : QZP NE A2 s: 4 p: 0 d: 4 0.41500000E+04 0.92300000E+03 0.26400000E+03 0.75000000E+02 0.27500000E+02 0.61500000E+01 0.17500000E+01 0.50000000E+00 s: 4 p: 0 d: 4 0.13800000E+04 0.30800000E+03 0.88000000E+02 0.25000000E+02 0.92000000E+01 0.20500000E+01 0.60000000E+00 0.17000000E+00 : : THIRD ROW ELEMENTS : AUXILIARY SETS : : : SODIUM : TZP NA A1 s: 5 p: 1 d: 3 0.37000000E+04 0.73700000E+03 0.18400000E+03 0.46000000E+02 0.11500000E+02 0.04700000E+00 0.36000000E+01 0.72000000E+00 0.18000000E+00 s: 5 p: 1 d: 3 0.12300000E+04 0.24500000E+03 0.61300000E+02 0.15000000E+02 0.38000000E+01 0.01600000E+00 0.12000000E+01 0.24000000E+00 0.06000000E+00 : MAGNESIUM : TZP MG A1 s: 5 p: 1 d: 3 0.61400000E+04 0.12200000E+04 0.31000000E+03 0.77000000E+02 0.19000000E+02 0.08000000E+00 0.60000000E+01 0.12000000E+01 0.30000000E+00 s: 5 p: 1 d: 3 0.20500000E+04 0.40700000E+03 0.10300000E+03 0.26000000E+02 0.63300000E+01 0.02700000E+00 0.20000000E+01 0.40000000E+00 0.10000000E+00 : ALUMINIUM : QZP AL A1 s: 5 p: 0 d: 4 0.68610000E+04 0.13720000E+04 0.34300000E+03 0.85800000E+02 0.21400000E+02 0.67200000E+01 0.13400000E+01 0.34000000E+00 0.08400000E+00 s: 5 p: 0 d: 4 0.22870000E+04 0.45700000E+03 0.11400000E+03 0.28600000E+02 0.71000000E+01 0.22000000E+01 0.45000000E+00 0.11000000E+00 0.02800000E+00 : SILICON : QZP SI A1 s: 5 p: 0 d: 4 0.98300000E+04 0.19660000E+04 0.49200000E+03 0.12300000E+03 0.30720000E+02 0.96000000E+01 0.19200000E+01 0.48000000E+00 0.12000000E+00 s: 5 p: 0 d: 4 0.32770000E+04 0.65500000E+03 0.16400000E+03 0.41000000E+02 0.10200000E+02 0.32000000E+01 0.64000000E+00 0.16000000E+00 0.04000000E+00 : PHOSPHOROUS : QZP P A1 s: 5 p: 0 d: 4 0.13107000E+05 0.26210000E+04 0.65500000E+03 0.16400000E+03 0.41000000E+02 0.13000000E+02 0.26000000E+01 0.64000000E+00 0.16000000E+00 s: 5 p: 0 d: 4 0.43690000E+04 0.87400000E+03 0.21800000E+03 0.55000000E+02 0.13600000E+02 0.43000000E+01 0.85000000E+00 0.21000000E+00 0.05300000E+00 : SULFUR : QZP S A1 s: 5 p: 0 d: 4 0.16384000E+05 0.32770000E+04 0.81900000E+03 0.20500000E+03 0.51000000E+02 0.16000000E+02 0.32000000E+01 0.80000000E+00 0.20000000E+00 s: 5 p: 0 d: 4 0.54610000E+04 0.10920000E+04 0.27300000E+03 0.68300000E+02 0.17100000E+02 0.53000000E+01 0.10700000E+01 0.27000000E+00 0.06700000E+00 : CHLORINE : QZP CL A1 s: 5 p: 0 d: 4 0.20480000E+05 0.40960000E+04 0.10240000E+04 0.25600000E+03 0.64000000E+02 0.20000000E+02 0.40000000E+01 0.10000000E+01 0.25000000E+00 s: 5 p: 0 d: 4 0.68270000E+04 0.13650000E+04 0.34100000E+03 0.85000000E+02 0.21000000E+02 0.67000000E+01 0.13000000E+01 0.33000000E+00 0.08300000E+00 : ARGON : QZP AR A1 s: 5 p: 0 d: 4 0.24576000E+05 0.49150000E+04 0.12290000E+04 0.30700000E+03 0.77000000E+02 0.24000000E+02 0.48000000E+01 0.12000000E+01 0.30000000E+00 s: 5 p: 0 d: 4 0.81920000E+04 0.16380000E+04 0.41000000E+03 0.10200000E+03 0.26000000E+02 0.80000000E+01 0.16000000E+01 0.40000000E+00 0.10000000E+00 : FOURTH ROW ELEMENTS : AUXILIARY SETS : : POTASSIUM K A1 s: 5 p: 1 d: 4 0.10000000E+05 0.20000000E+04 0.49000000E+03 0.12200000E+03 0.30700000E+02 0.03500000E+00 0.96000000E+01 0.19200000E+01 0.48000000E+00 0.12000000E+00 s: 5 p: 1 d: 4 0.32800000E+04 0.65600000E+03 0.16400000E+03 0.40900000E+02 0.10200000E+02 0.01200000E+00 0.32000000E+01 0.64000000E+00 0.16000000E+00 0.04000000E+00 : CALCIUM CA A1 s: 5 p: 1 d: 4 0.13900000E+05 0.28000000E+04 0.70000000E+03 0.17400000E+03 0.43500000E+02 0.05400000E+00 0.13600000E+02 0.27200000E+01 0.68000000E+00 0.17000000E+00 s: 5 p: 1 d: 4 0.46500000E+04 0.93300000E+03 0.23300000E+03 0.58000000E+02 0.14500000E+02 0.01800000E+00 0.45300000E+01 0.90000000E+00 0.23000000E+00 0.06000000E+00 : start with average of small s and d : it is close to average of small s,p,d : : SCANDIUM SC A1 s: 5 p: 0 d: 5 0.21000000E+05 0.42000000E+04 0.10500000E+04 0.26240000E+03 0.65600000E+02 0.20500000E+02 0.41000000E+01 0.10300000E+01 0.25600000E+00 0.06400000E+00 s: 5 p: 0 d: 5 0.70000000E+04 0.14000000E+04 0.35000000E+03 0.87500000E+02 0.22000000E+02 0.68000000E+01 0.13600000E+01 0.34000000E+00 0.08500000E+00 0.02100000E+00 : TITANIUM TI A1 s: 5 p: 0 d: 5 0.28000000E+05 0.56000000E+04 0.14000000E+04 0.34800000E+03 0.08700000E+03 0.27200000E+02 0.54400000E+01 0.13600000E+01 0.34000000E+00 0.08400000E+00 s: 5 p: 0 d: 5 0.09300000E+05 0.18000000E+04 0.46000000E+03 0.11500000E+03 0.29000000E+02 0.09000000E+02 0.18100000E+01 0.45000000E+00 0.11000000E+00 0.02800000E+00 : VANADIUM V A1 s: 5 p: 0 d: 5 0.33100000E+05 0.66200000E+04 0.16500000E+04 0.41400000E+03 0.10300000E+03 0.32000000E+02 0.64600000E+01 0.16100000E+01 0.40400000E+00 0.10100000E+00 s: 5 p: 0 d: 5 0.11000000E+05 0.22000000E+04 0.55000000E+03 0.13700000E+03 0.35000000E+02 0.11000000E+02 0.21500000E+01 0.54000000E+00 0.13000000E+00 0.03300000E+00 : CHROMIUM CR A1 s: 5 p: 0 d: 5 0.37000000E+05 0.75300000E+04 0.18800000E+04 0.47100000E+03 0.11700000E+03 0.36800000E+02 0.73600000E+01 0.18400000E+01 0.46000000E+00 0.11500000E+00 s: 5 p: 0 d: 5 0.12300000E+05 0.24600000E+04 0.61600000E+03 0.15400000E+03 0.38500000E+02 0.12300000E+02 0.24500000E+01 0.61000000E+00 0.15000000E+00 0.04000000E+00 : MANGANESE MN A1 s: 5 p: 0 d: 5 0.41000000E+05 0.08200000E+05 0.20500000E+04 0.51000000E+03 0.12800000E+03 0.40000000E+02 0.08000000E+02 0.20000000E+01 0.50000000E+00 0.12500000E+00 s: 5 p: 0 d: 5 0.13600000E+05 0.27300000E+04 0.68300000E+03 0.17000000E+03 0.42000000E+02 0.13300000E+02 0.27000000E+01 0.66000000E+00 0.17000000E+00 0.04100000E+00 : IRON FE A1 s: 5 p: 0 d: 5 0.44000000E+05 0.08800000E+05 0.22000000E+04 0.55000000E+03 0.13700000E+03 0.43200000E+02 0.08600000E+02 0.22000000E+01 0.54000000E+00 0.13500000E+00 s: 5 p: 0 d: 5 0.14700000E+05 0.29300000E+04 0.73000000E+03 0.18000000E+03 0.46000000E+02 0.14400000E+02 0.29000000E+01 0.72000000E+00 0.18000000E+00 0.04500000E+00 : COBALT CO A1 s: 5 p: 0 d: 5 0.47000000E+05 0.09400000E+05 0.23500000E+04 0.59000000E+03 0.14700000E+03 0.46000000E+02 0.09200000E+02 0.23000000E+01 0.58000000E+00 0.14400000E+00 s: 5 p: 0 d: 5 0.15700000E+05 0.31300000E+04 0.78300000E+03 0.19500000E+03 0.49000000E+02 0.15300000E+02 0.30600000E+01 0.76000000E+00 0.19000000E+00 0.04800000E+00 : NICKEL NI A1 s: 5 p: 0 d: 5 0.50000000E+05 0.09930000E+05 0.25000000E+04 0.62000000E+03 0.15500000E+03 0.48000000E+02 0.09700000E+02 0.24000000E+01 0.60000000E+00 0.15200000E+00 s: 5 p: 0 d: 5 0.16600000E+05 0.33300000E+04 0.08330000E+04 0.20800000E+03 0.52000000E+02 0.16000000E+02 0.32300000E+01 0.08000000E+01 0.20000000E+00 0.05100000E+00 : COPPER CU A1 s: 5 p: 0 d: 5 0.53000000E+05 0.10500000E+05 0.26400000E+04 0.66000000E+03 0.16500000E+03 0.51000000E+02 0.10300000E+02 0.25700000E+01 0.64000000E+00 0.16000000E+00 s: 5 p: 0 d: 5 0.17700000E+05 0.35300000E+04 0.08800000E+04 0.22000000E+03 0.55000000E+02 0.17000000E+02 0.34300000E+01 0.08600000E+01 0.21300000E+00 0.05300000E+00 : ZINC ZN A1 s: 5 p: 0 d: 5 0.75500000E+05 0.15100000E+05 0.37760000E+04 0.94400000E+03 0.23600000E+03 0.74000000E+02 0.14800000E+02 0.37000000E+01 0.92000000E+00 0.23000000E+00 s: 5 p: 0 d: 5 0.25200000E+05 0.50300000E+04 0.12600000E+04 0.31500000E+03 0.78700000E+02 0.24600000E+02 0.49000000E+01 0.12300000E+01 0.30700000E+00 0.07700000E+00 : GALLIUM GA A1 s: 5 p: 0 d: 5 0.26880000E+05 0.53760000E+04 0.13440000E+04 0.33600000E+03 0.84000000E+02 0.26200000E+02 0.52500000E+01 0.13100000E+01 0.33000000E+00 0.08200000E+00 s: 5 p: 0 d: 5 0.89600000E+04 0.17920000E+04 0.44800000E+03 0.11200000E+03 0.28000000E+02 0.87300000E+01 0.17500000E+01 0.44000000E+00 0.11000000E+00 0.02700000E+00 : GERMANIUM GE A1 s: 5 p: 0 d: 5 0.36032000E+05 0.72060000E+04 0.18020000E+04 0.45000000E+03 0.11300000E+03 0.35200000E+02 0.70400000E+01 0.17600000E+01 0.44000000E+00 0.11000000E+00 s: 5 p: 0 d: 5 0.12011000E+05 0.24020000E+04 0.60100000E+03 0.15000000E+03 0.38000000E+02 0.12000000E+02 0.23500000E+01 0.59000000E+00 0.15000000E+00 0.03700000E+00 : ARSENIC AS A1 s: 5 p: 0 d: 5 0.45760000E+05 0.91520000E+04 0.22880000E+04 0.57200000E+03 0.14300000E+03 0.44800000E+02 0.89600000E+01 0.22400000E+01 0.56000000E+00 0.14000000E+00 s: 5 p: 0 d: 5 0.15253000E+05 0.30510000E+04 0.76300000E+03 0.19100000E+03 0.47700000E+02 0.14900000E+02 0.29900000E+01 0.75000000E+00 0.19000000E+00 0.04700000E+00 : SELENIUM SE A1 s: 5 p: 0 d: 5 0.52160000E+05 0.10432000E+05 0.26080000E+04 0.65200000E+03 0.16300000E+03 0.51000000E+02 0.10200000E+02 0.25600000E+01 0.64000000E+00 0.16000000E+00 s: 5 p: 0 d: 5 0.17387000E+05 0.34770000E+04 0.86900000E+03 0.21700000E+03 0.54300000E+02 0.17000000E+02 0.34000000E+01 0.85000000E+00 0.21000000E+00 0.05300000E+00 : BROMIUM BR A1 s: 5 p: 0 d: 5 0.62480000E+05 0.12496000E+05 0.31230000E+04 0.78100000E+03 0.19500000E+03 0.60800000E+02 0.12200000E+02 0.30400000E+01 0.76000000E+00 0.19000000E+00 s: 5 p: 0 d: 5 0.20827000E+05 0.41650000E+04 0.10410000E+04 0.26000000E+03 0.65000000E+02 0.20300000E+02 0.40700000E+01 0.10100000E+01 0.25000000E+00 0.06300000E+00 : KRYPTON KR A1 s: 5 p: 0 d: 5 0.72320000E+05 0.14464000E+05 0.36160000E+04 0.90400000E+03 0.22600000E+03 0.70500000E+02 0.14100000E+02 0.35200000E+01 0.88000000E+00 0.22000000E+00 s: 5 p: 0 d: 5 0.24107000E+05 0.48210000E+04 0.12050000E+04 0.30100000E+03 0.75300000E+02 0.23500000E+02 0.47000000E+01 0.11700000E+01 0.29000000E+00 0.07300000E+00 : FIFTH ROW ATOMS : AUXILIARY SETS : : RUBIDIUM RB A1 s: 5 p: 1 d: 5 0.40000000E+05 0.82000000E+04 0.20500000E+04 0.51200000E+03 0.12800000E+03 0.03200000E+00 0.40000000E+02 0.80000000E+01 0.20000000E+01 0.51020000E+00 0.12800000E+00 s: 5 p: 1 d: 5 0.13000000E+05 0.27000000E+04 0.06830000E+04 0.17000000E+03 0.04300000E+03 0.01100000E+00 0.13300000E+02 0.26000000E+01 0.66000000E+00 0.17000000E+00 0.04300000E+00 : STRONTIUM SR A1 s: 5 p: 1 d: 5 0.60000000E+05 0.12300000E+05 0.31000000E+04 0.77000000E+03 0.19200000E+03 0.04700000E+00 0.60000000E+02 0.12000000E+02 0.30000000E+01 0.75220000E+00 0.18800000E+00 s: 5 p: 1 d: 5 0.20000000E+05 0.41000000E+04 0.10000000E+04 0.26000000E+03 0.06400000E+03 0.01600000E+00 0.20000000E+02 0.40000000E+01 0.10000000E+01 0.25000000E+00 0.06300000E+00 : YTTRIUM : start with small s Y A1 s: 5 p: 0 d: 5 0.12187500E+06 0.20312000E+05 0.40620000E+04 0.81200000E+03 0.16200000E+03 0.39000000E+02 0.65000000E+01 0.13000000E+01 0.26000000E+00 0.05200000E+00 s: 5 p: 0 d: 5 0.40625000E+05 0.67710000E+04 0.13540000E+04 0.27100000E+03 0.54000000E+02 0.13000000E+02 0.21700000E+01 0.43000000E+00 0.08700000E+00 0.01700000E+00 : ZIRCONIUM ZR A1 s: 5 p: 0 d: 5 0.13837500E+06 0.23062000E+05 0.46120000E+04 0.92200000E+03 0.18400000E+03 0.44200000E+02 0.73800000E+01 0.14800000E+01 0.29500000E+00 0.05900000E+00 s: 5 p: 0 d: 5 0.46125000E+05 0.76870000E+04 0.15370000E+04 0.30700000E+03 0.61300000E+02 0.14700000E+02 0.24600000E+01 0.49300000E+00 0.09800000E+00 0.02000000E+00 : NOBIUM NB A1 s: 5 p: 0 d: 5 0.15093800E+06 0.25156000E+05 0.50310000E+04 0.10060000E+04 0.20100000E+03 0.48300000E+02 0.80500000E+01 0.16100000E+01 0.32200000E+00 0.06400000E+00 s: 5 p: 0 d: 5 0.50313000E+05 0.85850000E+04 0.16770000E+04 0.33500000E+03 0.67000000E+02 0.16100000E+02 0.26800000E+01 0.53700000E+00 0.10700000E+00 0.02100000E+00 : MOLYBDENIUM MO A1 s: 5 p: 0 d: 5 0.16406200E+06 0.27344000E+05 0.54690000E+04 0.10940000E+04 0.21900000E+03 0.52500000E+02 0.87500000E+01 0.17500000E+01 0.35000000E+00 0.07000000E+00 s: 5 p: 0 d: 5 0.54687000E+05 0.91150000E+04 0.18230000E+04 0.36500000E+03 0.73000000E+02 0.17500000E+02 0.29200000E+01 0.58300000E+00 0.11700000E+00 0.02300000E+00 : TECHNICIUM TC A1 s: 5 p: 0 d: 5 0.17437500E+06 0.29062000E+05 0.58120000E+04 0.11620000E+04 0.23200000E+03 0.55800000E+02 0.93000000E+01 0.18600000E+01 0.37200000E+00 0.07400000E+00 s: 5 p: 0 d: 5 0.58125000E+05 0.96870000E+04 0.19370000E+04 0.38700000E+03 0.77300000E+02 0.18600000E+02 0.31000000E+01 0.62000000E+00 0.12400000E+00 0.02500000E+00 : RUTHENIUM RU A1 s: 5 p: 0 d: 5 0.18037500E+06 0.30062000E+05 0.60120000E+04 0.12020000E+04 0.24000000E+03 0.57800000E+02 0.96200000E+01 0.19200000E+01 0.38500000E+00 0.07700000E+00 s: 5 p: 0 d: 5 0.60125000E+05 0.10021000E+05 0.20040000E+04 0.40100000E+03 0.80000000E+02 0.19300000E+02 0.32100000E+01 0.64000000E+00 0.12800000E+00 0.02600000E+00 : RHODIUM RH A1 s: 5 p: 0 d: 5 0.18525000E+06 0.30875000E+05 0.61750000E+04 0.12350000E+04 0.24700000E+03 0.59200000E+02 0.98800000E+01 0.19800000E+01 0.39500000E+00 0.07900000E+00 s: 5 p: 0 d: 5 0.61750000E+05 0.10292000E+05 0.20580000E+04 0.41200000E+03 0.82300000E+02 0.19700000E+02 0.32900000E+01 0.66000000E+00 0.13200000E+00 0.02600000E+00 : PALLADIUM PD A1 s: 5 p: 0 d: 5 0.18750000E+06 0.31250000E+05 0.62500000E+04 0.12500000E+04 0.25000000E+03 0.60000000E+02 0.10000000E+02 0.20000000E+01 0.40000000E+00 0.08000000E+00 s: 5 p: 0 d: 5 0.62500000E+05 0.10417000E+05 0.20830000E+04 0.41700000E+03 0.83300000E+02 0.20000000E+02 0.33300000E+01 0.66700000E+00 0.13300000E+00 0.02700000E+00 : SILVER AG A1 s: 5 p: 0 d: 5 0.18937500E+06 0.31562000E+05 0.63120000E+04 0.12620000E+04 0.25200000E+03 0.60800000E+02 0.10100000E+02 0.20200000E+01 0.40500000E+00 0.08100000E+00 s: 5 p: 0 d: 5 0.63125000E+05 0.10521000E+05 0.21040000E+04 0.42100000E+03 0.84000000E+02 0.20300000E+02 0.33700000E+01 0.67300000E+00 0.13500000E+00 0.02700000E+00 : CADMIUM CD A1 s: 5 p: 0 d: 5 0.22875000E+06 0.38125000E+05 0.76250000E+04 0.15250000E+04 0.30500000E+03 0.73500000E+02 0.12200000E+02 0.24500000E+01 0.49000000E+00 0.09800000E+00 s: 5 p: 0 d: 5 0.76250000E+05 0.12708000E+05 0.25420000E+04 0.50800000E+03 0.10200000E+03 0.24500000E+02 0.40700000E+01 0.82000000E+00 0.16300000E+00 0.03300000E+00 : INDIUM IN A1 s: 5 p: 0 d: 5 0.16406200E+06 0.27344000E+05 0.54690000E+04 0.10940000E+04 0.21900000E+03 0.52500000E+02 0.87500000E+01 0.17500000E+01 0.35000000E+00 0.07000000E+00 s: 5 p: 0 d: 5 0.54687000E+05 0.91150000E+04 0.18230000E+04 0.36500000E+03 0.73000000E+02 0.17500000E+02 0.29200000E+01 0.58300000E+00 0.11700000E+00 0.02300000E+00 : TIN SN A1 s: 5 p: 0 d: 5 0.20437500E+06 0.34062000E+05 0.68120000E+04 0.13620000E+04 0.27200000E+03 0.65200000E+02 0.10900000E+02 0.21800000E+01 0.43500000E+00 0.08700000E+00 s: 5 p: 0 d: 5 0.68125000E+05 0.11354000E+05 0.22710000E+04 0.45400000E+03 0.90700000E+02 0.21700000E+02 0.36300000E+01 0.72700000E+00 0.14500000E+00 0.02900000E+00 : ANTYMONIUM SB A1 s: 5 p: 0 d: 5 0.25312500E+06 0.42188000E+05 0.84380000E+04 0.16880000E+04 0.33800000E+03 0.81000000E+02 0.13500000E+02 0.27000000E+01 0.54000000E+00 0.10800000E+00 s: 5 p: 0 d: 5 0.84375000E+05 0.14063000E+05 0.28130000E+04 0.56300000E+03 0.11300000E+03 0.27000000E+02 0.45000000E+01 0.90000000E+00 0.18000000E+00 0.03600000E+00 : TELLIUM TE A1 s: 5 p: 0 d: 5 0.29062500E+06 0.48438000E+05 0.96880000E+04 0.19380000E+04 0.38800000E+03 0.93000000E+02 0.15500000E+02 0.31000000E+01 0.62000000E+00 0.12400000E+00 s: 5 p: 0 d: 5 0.96875000E+05 0.16146000E+05 0.32290000E+04 0.64600000E+03 0.12900000E+03 0.31000000E+02 0.51700000E+01 0.10300000E+01 0.20700000E+00 0.04100000E+00 : IODINE I A1 s: 5 p: 0 d: 5 0.33562500E+06 0.55938000E+05 0.11188000E+05 0.22380000E+04 0.44800000E+03 0.10700000E+03 0.17900000E+02 0.35800000E+01 0.71500000E+00 0.14300000E+00 s: 5 p: 0 d: 5 0.11187500E+06 0.18646000E+05 0.37290000E+04 0.74600000E+03 0.14900000E+03 0.35700000E+02 0.59700000E+01 0.11900000E+01 0.23800000E+00 0.04800000E+00 : XENON XE A1 s: 5 p: 0 d: 5 0.38437500E+06 0.64062000E+05 0.12812000E+05 0.25620000E+04 0.51200000E+03 0.12300000E+03 0.20500000E+02 0.41000000E+01 0.82000000E+00 0.16400000E+00 s: 5 p: 0 d: 5 0.12812500E+06 0.21354000E+05 0.42710000E+04 0.85400000E+03 0.17100000E+03 0.41000000E+02 0.68300000E+01 0.13700000E+01 0.27300000E+00 0.05500000E+00 :************************************************** : Pople-type Split-valence basis sets :************************************************** :******************************* : STO3G :******************************* H STO3G s: 1 3.42525091 0.62391373 0.16885540 0.15432897 0.53532814 0.44463454 C STO3G s: 2 p: 1 71.61683735 13.04509632 3.53051216 0.15432897 0.53532814 0.44463454 2.94124936 0.68348310 0.22228992 -0.09996723 0.39951283 0.70011547 2.94124936 0.68348310 0.22228992 0.15591628 0.60768372 0.39195739 N STO3G s: 2 p: 1 99.10616896 18.05231239 4.88566024 0.15432897 0.53532814 0.44463454 3.78045588 0.87849664 0.28571437 -0.09996723 0.39951283 0.70011547 3.78045588 0.87849664 0.28571437 0.15591628 0.60768372 0.39195739 O STO3G s: 2 p: 1 130.70932136 23.80886605 6.44360831 0.15432897 0.53532814 0.44463454 5.03315132 1.16959612 0.38038896 -0.09996723 0.39951283 0.7001154 5.03315132 1.16959612 0.38038896 0.15591628 0.60768372 0.39195739 P STO3G s: 3 p: 2 468.36563779 85.31338559 23.08913156 0.15432897 0.53532814 0.44463454 28.03263958 6.51418258 2.11861435 -0.09996723 0.39951283 0.7001154 1.74310323 0.48632138 0.19034289 -0.21962037 0.22559543 0.90039843 28.03263958 6.51418258 2.11861435 0.15591628 0.60768372 0.39195739 1.74310323 0.48632138 0.19034289 0.01058760 0.59516701 0.46200101 CL STO3G s: 3 p: 2 601.34561358 109.53585418 29.64467686 0.15432897 0.53532814 0.44463454 38.96041889 9.05356348 2.94449983 -0.09996723 0.39951283 0.7001154 2.12938650 0.59409343 0.23252414 -0.21962037 0.22559543 0.90039843 38.96041889 9.05356348 2.94449983 0.15591628 0.60768372 0.39195739 2.12938650 0.59409343 0.23252414 0.01058760 0.59516701 0.46200101 : :******************************* : 3-21G :******************************* :------------------------------------- H 3-21G s: 2 scale_s1=1.1 s1: 4.5018 0.681444 0.156285 0.904691 scale_s2=1.1 s2: 0.151398 :----------------------------- HE 3-21G s:2 s1: 11.2617 1.65236 0.17523 0.893483 s2: 0.316523 :------------------------------------- LI 3-21G s: 3 p: 2 s1: 36.8382 5.48172 1.11327 0.0696686 0.381346 0.681702 s2: 0.540205 0.102255 -0.263127 1.14339 s3: 0.0285645 p1: 0.540205 0.102255 0.161546 0.915663 p2: 0.0285645 :------------------------------------- BE 3-21G s: 3 p: 2 s1: 71.8876 10.7289 2.22205 0.0644263 0.366096 0.695934 s2: 1.29548 0.268881 -0.421064 1.22407 s3: 0.0773501 p1: 1.29548 0.268881 0.205132 0.882528 p2: 0.0773501 :------------------------------------- B 3-21G s: 3 p: 2 s1: 116.434 17.4314 3.68016 0.0629605 0.363304 0.697255 s2: 2.28187 0.465248 -0.368662 1.19944 s3: 0.124328 p1: 2.28187 0.465248 0.231152 0.866764 p2: 0.124328 :------------------------------------ C 3-21G s: 3 p: 2 s1: 172.256 25.9109 5.53335 0.0617669 0.358794 0.700713 s2: 3.66498 0.770545 -0.395897 1.21584 s3: 0.195857 p1: 3.66498 0.770545 0.236460 0.860619 p2: 0.195857 :----------------------------------- N 3-21G s: 3 p: 2 s1: 242.766 36.4851 7.81449 0.0598657 0.352955 0.706513 s2: 5.42522 1.14915 -0.413301 1.22442 s3: 0.283205 p1: 5.42522 1.14915 0.237972 0.858953 p2: 0.283205 :------------------------------------ O 3-21G s: 3 p: 2 s1: 322.037 48.4308 10.4206 0.0592394 0.3515 0.707658 s2: 7.40294 1.5762 -0.404453 1.22156 s3: 0.373684 p1: 7.40294 1.5762 0.244586 0.853955 p2: 0.373684 :------------------------------------ F 3-21G s: 3 p: 2 s1: 413.801 62.2446 13.434 0.0585483 0.349308 0.709632 s2: 9.77759 2.08617 -0.407327 1.22314 s3: 0.482383 p1: 9.77759 2.08617 0.24668 0.852321 p2: 0.482383 :------------------------------------ NE 3-21G s: 3 p: 2 s1: 515.724 77.6538 16.8136 0.058143 0.347951 0.710714 s2: 12.483 2.66451 -0.409922 1.22431 s3: 0.60625 p1: 12.483 2.66451 0.24746 0.851743 p2: 0.60625 :------------------------------------ NA 3-21G s: 4 p: 3 s1: 547.613 82.0678 17.6917 0.0674911 0.393505 0.665605 s2: 17.5407 3.79398 0.906441 -0.111937 0.254654 0.844417 s3: 0.501824 0.0609458 -0.21966 1.08912 s4: 0.0244349 p1: 17.5407 3.79398 0.906441 0.128233 0.471533 0.604273 p2: 0.501824 0.0609458 0.00906649 0.997202 p3: 0.0244349 :------------------------------------ MG 3-21G s: 4 p: 3 s1: 652.841 98.3805 21.2996 0.0675982 0.391778 0.666661 s2: 23.3727 5.19953 1.31508 -0.110246 0.184119 0.896399 s3: 0.611349 0.141841 -0.361101 1.21505 s4: 0.0464011 p1: 23.3727 5.19953 1.31508 0.121014 0.462810 0.606907 p2: 0.611349 0.141841 0.0242633 0.986673 p3: 0.0464011 :------------------------------------ AL 3-21G s: 4 p: 3 s1: 775.737 116.952 25.3326 0.0668347 0.389061 0.669468 s2: 29.4796 6.63314 1.72675 -0.107902 0.146245 0.92373 s3: 0.94616 0.202506 -0.320327 1.18412 s4: 0.0639088 p1: 29.4796 6.63314 1.72675 0.117574 0.461174 0.605535 p2: 0.94616 0.202506 0.0519383 0.97266 p3: 0.0639088 :------------------------------------ SI 3-21G s: 4 p: 3 s1: 910.655 137.336 29.7601 0.0660823 0.386229 0.67238 s2: 36.6716 8.31729 2.21645 -0.104511 0.10741 0.951446 s3: 1.07913 0.302422 -0.376108 1.25165 s4: 0.0933392 p1: 36.6716 8.31729 2.21645 0.113355 0.457578 0.607427 p2: 1.07913 0.302422 0.067103 0.956883 p3: 0.0933392 :------------------------------------ P 3-21G s: 4 p: 3 s1: 1054.9 159.195 34.5304 0.0655407 0.384036 0.674541 s2: 44.2866 10.1019 2.73997 -0.10213 0.0815922 0.969788 s3: 1.21865 0.395546 -0.371495 1.27099 s4: 0.122811 p1: 44.2866 10.1019 2.73997 0.110851 0.456495 0.606936 p2: 1.21865 0.395546 0.0915823 0.934924 p3: 0.122811 :------------------------------------ S 3-21G s: 4 p: 3 s1: 1210.62 182.747 39.6673 0.0650071 0.38204 0.676545 s2: 52.2236 11.9629 3.28911 -0.10031 0.0650877 0.981455 s3: 1.22384 0.457303 -0.286089 1.22806 s4: 0.142269 p1: 52.2236 11.9629 3.28911 0.109646 0.457649 0.604261 p2: 1.22384 0.457303 0.164777 0.870855 p3: 0.142269 :------------------------------------- CL 3-21G s: 4 p: 3 s1: 1376.4 207.857 45.1554 0.0645827 0.380363 0.67819 s2: 60.8014 13.9765 3.8871 -0.0987639 0.0511338 0.991337 s3: 1.35299 0.526955 -0.222401 1.18252 s4: 0.166714 p1: 60.8014 13.9765 3.8871 0.108598 0.458682 0.601962 p2: 1.35299 0.526955 0.219216 0.822321 p3: 0.166714 :------------------------------------- AR 3-21G s: 4 p: 3 s1: 1553.71 234.678 51.0121 0.0641707 0.378797 0.679752 s2: 70.0453 16.1473 4.53492 -0.0974661 0.0390569 0.999916 s3: 1.54209 0.607267 -0.176866 1.1469 s4: 0.195373 p1: 70.0453 16.1473 4.53492 0.107619 0.459576 0.600041 p2: 1.54209 0.607267 0.255687 0.789842 p3: 0.195373 :------------------------------------ :******************************* : 3-21G* :******************************* :------------------------------------- H 3-21G* s: 2 scale_s1=1.1 s1: 4.5018 0.681444 0.156285 0.904691 scale_s2=1.1 s2: 0.151398 :----------------------------- HE 3-21G* s:2 s1: 11.2617 1.65236 0.17523 0.893483 s2: 0.316523 :------------------------------------- LI 3-21G* s: 3 p: 2 d: 1 s1: 36.8382 5.48172 1.11327 0.0696686 0.381346 0.681702 s2: 0.540205 0.102255 -0.263127 1.14339 s3: 0.0285645 p1: 0.540205 0.102255 0.161546 0.915663 p2: 0.0285645 d: 1.0 :------------------------------------- BE 3-21G* s: 3 p: 2 d: 1 s1: 71.8876 10.7289 2.22205 0.0644263 0.366096 0.695934 s2: 1.29548 0.268881 -0.421064 1.22407 s3: 0.0773501 p1: 1.29548 0.268881 0.205132 0.882528 p2: 0.0773501 d: 1.0 :------------------------------------- B 3-21G* s: 3 p: 2 d: 1 s1: 116.434 17.4314 3.68016 0.0629605 0.363304 0.697255 s2: 2.28187 0.465248 -0.368662 1.19944 s3: 0.124328 p1: 2.28187 0.465248 0.231152 0.866764 p2: 0.124328 d: 1.0 :------------------------------------ C 3-21G* s: 3 p: 2 d: 1 s1: 172.256 25.9109 5.53335 0.0617669 0.358794 0.700713 s2: 3.66498 0.770545 -0.395897 1.21584 s3: 0.195857 p1: 3.66498 0.770545 0.236460 0.860619 p2: 0.195857 d: 1.0 :----------------------------------- N 3-21G* s: 3 p: 2 d: 1 s1: 242.766 36.4851 7.81449 0.0598657 0.352955 0.706513 s2: 5.42522 1.14915 -0.413301 1.22442 s3: 0.283205 p1: 5.42522 1.14915 0.237972 0.858953 p2: 0.283205 d: 1.0 :------------------------------------ O 3-21G* s: 3 p: 2 d: 1 s1: 322.037 48.4308 10.4206 0.0592394 0.3515 0.707658 s2: 7.40294 1.5762 -0.404453 1.22156 s3: 0.373684 p1: 7.40294 1.5762 0.244586 0.853955 p2: 0.373684 d: 1.0 :------------------------------------ F 3-21G* s: 3 p: 2 d: 1 s1: 413.801 62.2446 13.434 0.0585483 0.349308 0.709632 s2: 9.77759 2.08617 -0.407327 1.22314 s3: 0.482383 p1: 9.77759 2.08617 0.24668 0.852321 p2: 0.482383 d: 1.0 :------------------------------------ NE 3-21G* s: 3 p: 2 d: 1 s1: 515.724 77.6538 16.8136 0.058143 0.347951 0.710714 s2: 12.483 2.66451 -0.409922 1.22431 s3: 0.60625 p1: 12.483 2.66451 0.24746 0.851743 p2: 0.60625 d: 1.0 :------------------------------------ NA 3-21G* s: 4 p: 3 d: 1 s1: 547.613 82.0678 17.6917 0.0674911 0.393505 0.665605 s2: 17.5407 3.79398 0.906441 -0.111937 0.254654 0.844417 s3: 0.501824 0.0609458 -0.21966 1.08912 s4: 0.0244349 p1: 17.5407 3.79398 0.906441 0.128233 0.471533 0.604273 p2: 0.501824 0.0609458 0.00906649 0.997202 p3: 0.0244349 d: 0.175 :------------------------------------ MG 3-21G* s: 4 p: 3 d: 1 s1: 652.841 98.3805 21.2996 0.0675982 0.391778 0.666661 s2: 23.3727 5.19953 1.31508 -0.110246 0.184119 0.896399 s3: 0.611349 0.141841 -0.361101 1.21505 s4: 0.0464011 p1: 23.3727 5.19953 1.31508 0.121014 0.462810 0.606907 p2: 0.611349 0.141841 0.0242633 0.986673 p3: 0.0464011 d: 0.175 :------------------------------------ AL 3-21G* s: 4 p: 3 d: 1 s1: 775.737 116.952 25.3326 0.0668347 0.389061 0.669468 s2: 29.4796 6.63314 1.72675 -0.107902 0.146245 0.92373 s3: 0.94616 0.202506 -0.320327 1.18412 s4: 0.0639088 p1: 29.4796 6.63314 1.72675 0.117574 0.461174 0.605535 p2: 0.94616 0.202506 0.0519383 0.97266 p3: 0.0639088 d: 0.325 :------------------------------------ SI 3-21G* s: 4 p: 3 d: 1 s1: 910.655 137.336 29.7601 0.0660823 0.386229 0.67238 s2: 36.6716 8.31729 2.21645 -0.104511 0.10741 0.951446 s3: 1.07913 0.302422 -0.376108 1.25165 s4: 0.0933392 p1: 36.6716 8.31729 2.21645 0.113355 0.457578 0.607427 p2: 1.07913 0.302422 0.067103 0.956883 p3: 0.0933392 d: 0.45 :------------------------------------ P 3-21G* s: 4 p: 3 d: 1 s1: 1054.9 159.195 34.5304 0.0655407 0.384036 0.674541 s2: 44.2866 10.1019 2.73997 -0.10213 0.0815922 0.969788 s3: 1.21865 0.395546 -0.371495 1.27099 s4: 0.122811 p1: 44.2866 10.1019 2.73997 0.110851 0.456495 0.606936 p2: 1.21865 0.395546 0.0915823 0.934924 p3: 0.122811 d: 0.55 :------------------------------------ S 3-21G* s: 4 p: 3 d: 1 s1: 1210.62 182.747 39.6673 0.0650071 0.38204 0.676545 s2: 52.2236 11.9629 3.28911 -0.10031 0.0650877 0.981455 s3: 1.22384 0.457303 -0.286089 1.22806 s4: 0.142269 p1: 52.2236 11.9629 3.28911 0.109646 0.457649 0.604261 p2: 1.22384 0.457303 0.164777 0.870855 p3: 0.142269 d: 0.65 :------------------------------------- CL 3-21G* s: 4 p: 3 d: 1 s1: 1376.4 207.857 45.1554 0.0645827 0.380363 0.67819 s2: 60.8014 13.9765 3.8871 -0.0987639 0.0511338 0.991337 s3: 1.35299 0.526955 -0.222401 1.18252 s4: 0.166714 p1: 60.8014 13.9765 3.8871 0.108598 0.458682 0.601962 p2: 1.35299 0.526955 0.219216 0.822321 p3: 0.166714 d: 0.75 :------------------------------------- AR 3-21G* s: 4 p: 3 d: 1 s1: 1553.71 234.678 51.0121 0.0641707 0.378797 0.679752 s2: 70.0453 16.1473 4.53492 -0.0974661 0.0390569 0.999916 s3: 1.54209 0.607267 -0.176866 1.1469 s4: 0.195373 p1: 70.0453 16.1473 4.53492 0.107619 0.459576 0.600041 p2: 1.54209 0.607267 0.255687 0.789842 p3: 0.195373 d: 0.85 :------------------------------------ :******************************* : 3-21G** :******************************* :------------------------------------- H 3-21G** s: 2 p: 1 scale_s1=1.1 s1: 4.5018 0.681444 0.156285 0.904691 scale_s2=1.1 s2: 0.151398 p1: 1.1 :----------------------------- HE 3-21G** s:2 p: 1 s1: 11.2617 1.65236 0.17523 0.893483 s2: 0.316523 p1: 1.1 :------------------------------------- LI 3-21G** s: 3 p: 2 d: 1 s1: 36.8382 5.48172 1.11327 0.0696686 0.381346 0.681702 s2: 0.540205 0.102255 -0.263127 1.14339 s3: 0.0285645 p1: 0.540205 0.102255 0.161546 0.915663 p2: 0.0285645 d: 1.0 :------------------------------------- BE 3-21G** s: 3 p: 2 d: 1 s1: 71.8876 10.7289 2.22205 0.0644263 0.366096 0.695934 s2: 1.29548 0.268881 -0.421064 1.22407 s3: 0.0773501 p1: 1.29548 0.268881 0.205132 0.882528 p2: 0.0773501 d: 1.0 :------------------------------------- B 3-21G** s: 3 p: 2 d: 1 s1: 116.434 17.4314 3.68016 0.0629605 0.363304 0.697255 s2: 2.28187 0.465248 -0.368662 1.19944 s3: 0.124328 p1: 2.28187 0.465248 0.231152 0.866764 p2: 0.124328 d: 1.0 :------------------------------------ C 3-21G** s: 3 p: 2 d: 1 s1: 172.256 25.9109 5.53335 0.0617669 0.358794 0.700713 s2: 3.66498 0.770545 -0.395897 1.21584 s3: 0.195857 p1: 3.66498 0.770545 0.236460 0.860619 p2: 0.195857 d: 1.0 :----------------------------------- N 3-21G** s: 3 p: 2 d: 1 s1: 242.766 36.4851 7.81449 0.0598657 0.352955 0.706513 s2: 5.42522 1.14915 -0.413301 1.22442 s3: 0.283205 p1: 5.42522 1.14915 0.237972 0.858953 p2: 0.283205 d: 1.0 :------------------------------------ O 3-21G** s: 3 p: 2 d: 1 s1: 322.037 48.4308 10.4206 0.0592394 0.3515 0.707658 s2: 7.40294 1.5762 -0.404453 1.22156 s3: 0.373684 p1: 7.40294 1.5762 0.244586 0.853955 p2: 0.373684 d: 1.0 :------------------------------------ F 3-21G** s: 3 p: 2 d: 1 s1: 413.801 62.2446 13.434 0.0585483 0.349308 0.709632 s2: 9.77759 2.08617 -0.407327 1.22314 s3: 0.482383 p1: 9.77759 2.08617 0.24668 0.852321 p2: 0.482383 d: 1.0 :------------------------------------ NE 3-21G** s: 3 p: 2 d: 1 s1: 515.724 77.6538 16.8136 0.058143 0.347951 0.710714 s2: 12.483 2.66451 -0.409922 1.22431 s3: 0.60625 p1: 12.483 2.66451 0.24746 0.851743 p2: 0.60625 d: 1.0 :------------------------------------ NA 3-21G** s: 4 p: 3 d: 1 s1: 547.613 82.0678 17.6917 0.0674911 0.393505 0.665605 s2: 17.5407 3.79398 0.906441 -0.111937 0.254654 0.844417 s3: 0.501824 0.0609458 -0.21966 1.08912 s4: 0.0244349 p1: 17.5407 3.79398 0.906441 0.128233 0.471533 0.604273 p2: 0.501824 0.0609458 0.00906649 0.997202 p3: 0.0244349 d: 0.175 :------------------------------------ MG 3-21G** s: 4 p: 3 d: 1 s1: 652.841 98.3805 21.2996 0.0675982 0.391778 0.666661 s2: 23.3727 5.19953 1.31508 -0.110246 0.184119 0.896399 s3: 0.611349 0.141841 -0.361101 1.21505 s4: 0.0464011 p1: 23.3727 5.19953 1.31508 0.121014 0.462810 0.606907 p2: 0.611349 0.141841 0.0242633 0.986673 p3: 0.0464011 d: 0.175 :------------------------------------ AL 3-21G** s: 4 p: 3 d: 1 s1: 775.737 116.952 25.3326 0.0668347 0.389061 0.669468 s2: 29.4796 6.63314 1.72675 -0.107902 0.146245 0.92373 s3: 0.94616 0.202506 -0.320327 1.18412 s4: 0.0639088 p1: 29.4796 6.63314 1.72675 0.117574 0.461174 0.605535 p2: 0.94616 0.202506 0.0519383 0.97266 p3: 0.0639088 d: 0.325 :------------------------------------ SI 3-21G** s: 4 p: 3 d: 1 s1: 910.655 137.336 29.7601 0.0660823 0.386229 0.67238 s2: 36.6716 8.31729 2.21645 -0.104511 0.10741 0.951446 s3: 1.07913 0.302422 -0.376108 1.25165 s4: 0.0933392 p1: 36.6716 8.31729 2.21645 0.113355 0.457578 0.607427 p2: 1.07913 0.302422 0.067103 0.956883 p3: 0.0933392 d: 0.45 :------------------------------------ P 3-21G** s: 4 p: 3 d: 1 s1: 1054.9 159.195 34.5304 0.0655407 0.384036 0.674541 s2: 44.2866 10.1019 2.73997 -0.10213 0.0815922 0.969788 s3: 1.21865 0.395546 -0.371495 1.27099 s4: 0.122811 p1: 44.2866 10.1019 2.73997 0.110851 0.456495 0.606936 p2: 1.21865 0.395546 0.0915823 0.934924 p3: 0.122811 d: 0.55 :------------------------------------ S 3-21G** s: 4 p: 3 d: 1 s1: 1210.62 182.747 39.6673 0.0650071 0.38204 0.676545 s2: 52.2236 11.9629 3.28911 -0.10031 0.0650877 0.981455 s3: 1.22384 0.457303 -0.286089 1.22806 s4: 0.142269 p1: 52.2236 11.9629 3.28911 0.109646 0.457649 0.604261 p2: 1.22384 0.457303 0.164777 0.870855 p3: 0.142269 d: 0.65 :------------------------------------- CL 3-21G** s: 4 p: 3 d: 1 s1: 1376.4 207.857 45.1554 0.0645827 0.380363 0.67819 s2: 60.8014 13.9765 3.8871 -0.0987639 0.0511338 0.991337 s3: 1.35299 0.526955 -0.222401 1.18252 s4: 0.166714 p1: 60.8014 13.9765 3.8871 0.108598 0.458682 0.601962 p2: 1.35299 0.526955 0.219216 0.822321 p3: 0.166714 d: 0.75 :------------------------------------- AR 3-21G** s: 4 p: 3 d: 1 s1: 1553.71 234.678 51.0121 0.0641707 0.378797 0.679752 s2: 70.0453 16.1473 4.53492 -0.0974661 0.0390569 0.999916 s3: 1.54209 0.607267 -0.176866 1.1469 s4: 0.195373 p1: 70.0453 16.1473 4.53492 0.107619 0.459576 0.600041 p2: 1.54209 0.607267 0.255687 0.789842 p3: 0.195373 d: 0.85 :------------------------------------ :***************************** : 4-31G* :***************************** H 4-31G* s: 2 p: 0 scale_s1=1.2 s1: 13.007734 1.96207942 0.444528953 0.03349460434 0.2347269535 0.8137573262 scale_s2=1.2 s2: 0.121949156 :-------------------------------------------------- H 4-31G** s: 2 p: 1 scale_s1=1.2 s1: 13.007734 1.96207942 0.444528953 0.03349460434 0.2347269535 0.8137573262 scale_s2=1.2 s2: 0.121949156 p1: 1.1 :-------------------------------------------------- HE 4-31G s: 2 s1: 38.421634 5.77803 1.241774 0.023766 0.154679 0.46963 s2: 0.297964 :------------------------------------- B 4-31G* s: 3 p: 2 d: 1 s1: 330.752852 49.843865 11.1170535 2.92272431 0.0179941796 0.1246937 0.434335375 0.560979374 scale_s2=1.03 s2: 5.35513679 1.37091582 0.403787893 -0.130387078 -0.25143439 1.2051292 s3: 0.114970642 scale_p1=1.03 p1: 5.35513679 1.37091582 0.403787893 0.0637429225 0.276133053 0.777386596 scale_p2=1.12 p2: 0.114970642 d1: 0.6 :----------------------------------------------------- C 4-31G* s: 3 p: 2 d: 1 s1: 486.966928 73.3710942 16.4134579 4.34498356 0.0177258229 0.123477867 0.4338754 0.561504197 s2: 8.67352531 2.09661926 0.604651329 -0.121383749 -0.227338498 1.18517392 scale_s3=1.04 s3: 0.169709532 p1: 8.67352531 2.09661926 0.604651329 0.0635453841 0.298267757 0.762103228 scale_p2=1.04 p2: 0.169709532 d1: 0.8 :------------------------------------------------------- N 4-31G* s: 3 p: 2 d: 1 s1: 671.279503 1.01201662 22.6999659 6.040609 0.0175982511 0.122846241 0.433782141 0.561418217 scale_s2=0.99 s2: 1.264524 2.98171904 0.849431769 -0.117489299 -0.213994016 1.17450211 scale_s3=0.98 s3: 0.235281313 scale_p1=0.99 p1: 1.264524 2.98171904 0.849431769 0.0640203443 0.311202555 0.752748239 scale_p2=0.98 p2: 0.235281313 d1: 0.8 :------------------------------------------------------------------ O 4-31G* s: 3 p: 2 d: 1 s1: 883.27286 133.12928 29.9064079 7.97867716 0.017550628 0.122829223 0.434883584 0.560010804 scale_s2=0.99 s2: 16.5232595 3.85683708 1.09272888 -0.113401003 -0.177286466 1.15040793 scale_s3=0.98 s3: 0.295585007 scale_p1=0.99 p1: 16.5232595 3.85683708 1.09272888 0.0685452747 0.331225435 0.734607878 scale_p2=0.98 p2: 0.295585007 d1: 0.8 :------------------------------------------------------------------ F 4-31G* s: 3 p: 2 d: 1 s1: 1126.16269 169.743157 38.1815112 10.2120359 0.0174757609 0.122523089 0.434998502 0.559812167 s2: 21.4953667 4.98977757 1.40357386 -0.111057079 -0.168322101 1.14362555 s3: 0.373031835 p1: 21.4953667 4.98977757 1.40357386 0.0698887508 0.33938751 0.727958981 p2: 0.373031835 d1: 0.8 :------------------------------------------------------------------- NE 4-31G* s: 3 p: 2 d: 1 s1: 1397.93208 210.769781 47.4672569 12.7226263 0.0174238054 0.122272745 0.435014232 0.559714642 s2: 27.2130332 6.29413435 1.76005125 -0.109609439 -0.16412489 1.14015159 s3: 0.461866992 p1: 27.2130332 6.29413435 1.76005125 0.704403067 0.343993047 0.72451496 p2: 0.461866992 d1: 0.8 :------------------------------------------------------------- :***************************** : 6-311G :***************************** H 6-311G s: 3 p: 0 s1: 33.865 5.09479 1.15879 0.0254938 0.190373 0.852161 s2: 0.32584 s3: 0.102741 :p1: 0.75 :-------------------------------------- HE 6-311G s: 3 p: 0 s1: 98.1243 14.7689 3.31883 0.0287452 0.208061 0.837635 s2: 0.874047 s3: 0.244564 :p1: 0.75 :------------------------------------- LI 6-311G s: 4 p: 3 s1: 900.46 134.433 30.4365 8.62639 2.48332 0.303179 0.00228704 0.017635 0.0873434 0.280977 0.658741 0.118712 s2: 4.8689 0.856924 0.243227 0.0933293 0.943045 -0.00279827 s3: 0.063507 s4: 0.0243683 p1: 4.8689 0.856924 0.243227 0.0327661 0.159792 0.885667 p2: 0.063507 p3: 0.0243683 :--------------------------------------------------------------------- BE 6-311G s: 4 p: 3 s1: 1682.8 251.715 57.4116 16.5171 4.85364 0.626863 0.00228574 0.0175938 0.0863315 0.281835 0.640594 0.144467 s2: 8.30938 1.74075 0.485816 0.108621 0.927301 -0.00297169 s3: 0.163613 s4: 0.0567285 p1: 8.30938 1.74075 0.485816 0.0361344 0.216958 0.841839 p2: 0.163613 p3: 0.0567285 :--------------------------------------------------------------------- B 6-311G s: 4 p: 3 s1: 2858.89 428.14 97.5282 27.9693 8.21577 1.11278 0.00215375 0.0165823 0.082187 0.276618 0.629316 0.17377 s2: 13.2415 3.00166 0.912856 0.117443 0.918002 -0.00265105 s3: 0.315454 s4: 0.0988563 p1: 13.2415 3.00166 0.912856 0.04181 0.236575 0.816214 p2: 0.315454 p3: 0.0988563 :----------------------------------------------------------------- C 6-311G s: 4 p: 3 s1: 4563.24 682.024 154.973 44.4553 13.029 1.82773 0.00196665 0.0152306 0.0761269 0.260801 0.616462 0.221 s2: 20.9642 4.80331 1.45933 0.11466 0.919999 -0.00303068 s3: 0.483456 s4: 0.145585 p1: 20.9642 4.80331 1.45933 0.0402487 0.237594 0.815854 p2: 0.483456 p3: 0.145585 :------------------------------------------------------------------- N 6-311G s: 4 p: 3 s1: 6293.48 949.044 218.776 63.6916 18.8282 2.72023 0.00196979 0.0149613 0.0735006 0.248937 0.60246 0.256202 s2: 30.6331 7.02614 2.11205 0.111906 0.921666 -0.00256919 s3: 0.684009 s4: 0.200878 p1: 30.6331 7.02614 2.11205 0.0383119 0.237403 0.817592 p2: 0.684009 p3: 0.200878 :-------------------------------------------------------------------- O 6-311G s: 4 p: 3 s1: 8588.5 1297.23 299.296 87.3771 25.6789 3.74004 0.00189515 0.0143859 0.070732 0.240001 0.594797 0.280802 s2: 42.1175 9.62837 2.85332 0.113889 0.920811 -0.00327447 s3: 0.905661 s4: 0.255611 p1: 42.1175 9.62837 2.85332 0.0365114 0.237153 0.819702 p2: 0.905661 p3: 0.255611 :-------------------------------------------------------------------- F 6-311G s: 4 p: 3 s1: 11427.1 1722.35 395.746 115.139 33.6026 4.91901 0.00180093 0.0137419 0.0681334 0.233325 0.589086 0.299505 s2: 55.4441 12.6323 3.71756 0.114536 0.920512 -0.00337804 s3: 1.16545 s4: 0.321892 p1: 55.4441 12.6323 3.71756 0.0354609 0.237451 0.820458 p2: 1.16545 p3: 0.321892 :--------------------------------------------------------------------- NE 6-311G s: 4 p: 3 s1: 13995.7 2117.1 490.425 143.833 41.9265 6.15684 0.00183276 0.0138827 0.0680687 0.231328 0.58589 0.305883 s2: 69.1211 15.835 4.67326 0.119149 0.917375 -0.00405839 s3: 1.45756 s4: 0.397057 p1: 69.1211 15.835 4.67326 0.0356574 0.239477 0.818461 p2: 1.45756 p3: 0.397057 :----------------------------------------------------------------- NA 6-311G s: 6 p: 5 s1: 36166.4 5372.58 1213.21 339.623 109.553 38.7773 1.032E-3 8.071E-3 4.2129E-2 0.169789 0.514621 0.379817 s2: 38.7773 14.5759 5.26993 0.374762 0.575769 0.112933 s3: 1.82777 s4: 0.619948 s5: 5.724E-2 s6: 2.4048E-2 p1: 144.645 33.9074 10.6285 3.82389 1.1485E-2 8.2383E-2 0.319658 0.701295 p2: 1.44429 0.552621 0.638506 0.425365 p3: 0.18872 p4: 4.6501E-2 p5: 1.6285E-2 :----------------------------- MG 6-311G s: 6 p: 5 s1: 43866.5 6605.37 1513.26 432.317 142.149 51.3983 9.18E-4 7.047E-3 3.5941E-2 0.141461 0.426764 0.497975 s2: 51.3983 19.9196 8.02474 0.251355 0.618671 0.188417 s3: 2.50817 s4: 0.871531 s5: 0.108188 s6: 4.013E-2 p1: 193.854 45.442 14.1864 5.05751 1.0188E-2 7.536E-2 0.307419 0.717575 p2: 1.88861 0.722652 0.667339 0.394649 p3: 0.236417 p4: 9.3358E-2 p5: 3.4809E-2 :----------------------------- AL 6-311G s: 6 p: 5 s1: 54866.489 8211.7665 1866.1761 531.12934 175.11797 64.0055 8.39E-4 6.527E-3 3.3666E-2 0.132902 0.401266 0.531338 s2: 64.0055 25.292507 10.53491 0.202305 0.62479 0.227439 s3: 3.206711 s4: 1.152555 s5: 0.176678 s6: 6.5237E-2 p1: 259.28362 61.07687 19.303237 7.010882 9.448E-3 7.0974E-2 0.295636 0.728219 p2: 2.673865 1.036596 0.644467 0.417413 p3: 0.316819 p4: 0.114257 p5: 4.1397E-2 :----------------------------- SI 6-311G s: 6 p: 5 s1: 69379.23 10354.94 2333.8796 657.14295 214.30113 77.629168 7.57E-4 5.932E-3 3.1088E-2 0.124967 0.386897 0.554888 s2: 77.629168 30.630807 12.801295 0.177881 0.627765 0.247623 s3: 3.926866 s4: 1.452343 s5: 0.256234 s6: 9.4279E-2 p1: 335.48319 78.900366 24.98815 9.219711 8.866E-3 6.8299E-2 0.290958 0.732117 p2: 3.62114 1.45131 0.619879 0.439148 p3: 0.504977 p4: 0.186317 p5: 6.5432E-2 :----------------------------- P 6-311G s: 6 p: 5 s1: 77492.4 11605.8 2645.96 754.976 248.755 91.1565 7.81E-4 6.068E-3 3.116E-2 0.123431 0.378209 0.563262 s2: 91.1565 36.2257 15.2113 0.160255 0.627647 0.263849 s3: 4.79417 s4: 1.80793 s5: 0.356816 s6: 0.114783 p1: 384.843 90.5521 29.1339 10.8862 9.206E-3 6.9874E-2 0.29247 0.728103 p2: 4.35259 1.77706 0.628349 0.428044 p3: 0.697005 p4: 0.253532 p5: 6.8493E-2 :----------------------------- S 6-311G s: 6 p: 5 s1: 93413.4 13961.7 3169.91 902.456 297.158 108.702 7.43E-4 5.793E-3 2.9954E-2 0.119028 0.368432 0.577299 s2: 108.702 43.1553 18.1079 0.143186 0.624465 0.283366 s3: 5.56009 s4: 2.13183 s5: 0.420403 s6: 0.136045 p1: 495.04 117.221 37.7749 14.0584 8.309E-3 6.4024E-2 0.277614 0.745076 p2: 5.56574 2.26297 0.613712 0.443818 p3: 0.807994 p4: 0.27746 p5: 7.7141E-2 :----------------------------- CL 6-311G s: 6 p: 5 s1: 105819. 15872. 3619.65 1030.8 339.908 124.538 7.38E-4 5.718E-3 2.9495E-2 0.117286 0.362949 0.584149 s2: 124.538 49.5135 20.8056 0.134177 0.62425 0.291756 s3: 6.58346 s4: 2.56468 s5: 0.559763 s6: 0.183273 p1: 589.776 139.849 45.1413 16.8733 6.7411 2.391E-3 1.8504E-2 8.1377E-2 0.221552 0.772569 p2: 6.7411 2.77152 -1.572244 0.992389 p3: 1.02387 p4: 0.381368 p5: 0.109437 :----------------------------- AR 6-311G s: 6 p: 5 s1: 118022.38 17683.541 4027.7657 1145.3977 377.16375 138.15969 7.47E-4 5.79E-3 2.9919E-2 0.119206 0.369028 0.576459 s2: 138.15969 54.989117 23.170667 0.143927 0.622938 0.283964 s3: 7.37786 s4: 2.923688 s5: 0.650405 s6: 0.232825 p1: 663.06201 157.09281 50.2311 18.635345 7.446537 3.082E-3 2.4165E-2 0.108223 0.294192 0.687862 p2: 7.446537 3.095698 -1.214482 1.63237 p3: 1.106463 p4: 0.415601 p5: 0.145449 : end 6311 (ilc) :***************************** : 6-311G* :***************************** H 6-311G* s: 3 p: 0 s1: 33.865 5.09479 1.15879 0.0254938 0.190373 0.852161 s2: 0.32584 s3: 0.102741 :p1: 0.75 :-------------------------------------- HE 6-311G* s: 3 p: 0 s1: 98.1243 14.7689 3.31883 0.0287452 0.208061 0.837635 s2: 0.874047 s3: 0.244564 :p1: 0.75 :------------------------------------- LI 6-311G* s: 4 p: 3 d: 1 s1: 900.46 134.433 30.4365 8.62639 2.48332 0.303179 0.00228704 0.017635 0.0873434 0.280977 0.658741 0.118712 s2: 4.8689 0.856924 0.243227 0.0933293 0.943045 -0.00279827 s3: 0.063507 s4: 0.0243683 p1: 4.8689 0.856924 0.243227 0.0327661 0.159792 0.885667 p2: 0.063507 p3: 0.0243683 dp: 0.2 :--------------------------------------------------------------------- BE 6-311G* s: 4 p: 3 d: 1 s1: 1682.8 251.715 57.4116 16.5171 4.85364 0.626863 0.00228574 0.0175938 0.0863315 0.281835 0.640594 0.144467 s2: 8.30938 1.74075 0.485816 0.108621 0.927301 -0.00297169 s3: 0.163613 s4: 0.0567285 p1: 8.30938 1.74075 0.485816 0.0361344 0.216958 0.841839 p2: 0.163613 p3: 0.0567285 dp: 0.255 :--------------------------------------------------------------------- B 6-311G* s: 4 p: 3 d: 1 s1: 2858.89 428.14 97.5282 27.9693 8.21577 1.11278 0.00215375 0.0165823 0.082187 0.276618 0.629316 0.17377 s2: 13.2415 3.00166 0.912856 0.117443 0.918002 -0.00265105 s3: 0.315454 s4: 0.0988563 p1: 13.2415 3.00166 0.912856 0.04181 0.236575 0.816214 p2: 0.315454 p3: 0.0988563 dp: 0.401 :----------------------------------------------------------------- C 6-311G* s: 4 p: 3 d: 1 s1: 4563.24 682.024 154.973 44.4553 13.029 1.82773 0.00196665 0.0152306 0.0761269 0.260801 0.616462 0.221 s2: 20.9642 4.80331 1.45933 0.11466 0.919999 -0.00303068 s3: 0.483456 s4: 0.145585 p1: 20.9642 4.80331 1.45933 0.0402487 0.237594 0.815854 p2: 0.483456 p3: 0.145585 d: 0.626 :------------------------------------------------------------------- N 6-311G* s: 4 p: 3 d: 1 s1: 6293.48 949.044 218.776 63.6916 18.8282 2.72023 0.00196979 0.0149613 0.0735006 0.248937 0.60246 0.256202 s2: 30.6331 7.02614 2.11205 0.111906 0.921666 -0.00256919 s3: 0.684009 s4: 0.200878 p1: 30.6331 7.02614 2.11205 0.0383119 0.237403 0.817592 p2: 0.684009 p3: 0.200878 dp: 0.913 :-------------------------------------------------------------------- O 6-311G* s: 4 p: 3 d: 1 s1: 8588.5 1297.23 299.296 87.3771 25.6789 3.74004 0.00189515 0.0143859 0.070732 0.240001 0.594797 0.280802 s2: 42.1175 9.62837 2.85332 0.113889 0.920811 -0.00327447 s3: 0.905661 s4: 0.255611 p1: 42.1175 9.62837 2.85332 0.0365114 0.237153 0.819702 p2: 0.905661 p3: 0.255611 dp: 1.292 :-------------------------------------------------------------------- F 6-311G* s: 4 p: 3 d: 1 s1: 11427.1 1722.35 395.746 115.139 33.6026 4.91901 0.00180093 0.0137419 0.0681334 0.233325 0.589086 0.299505 s2: 55.4441 12.6323 3.71756 0.114536 0.920512 -0.00337804 s3: 1.16545 s4: 0.321892 p1: 55.4441 12.6323 3.71756 0.0354609 0.237451 0.820458 p2: 1.16545 p3: 0.321892 dp: 1.75 :--------------------------------------------------------------------- NE 6-311G* s: 4 p: 3 d: 1 s1: 13995.7 2117.1 490.425 143.833 41.9265 6.15684 0.00183276 0.0138827 0.0680687 0.231328 0.58589 0.305883 s2: 69.1211 15.835 4.67326 0.119149 0.917375 -0.00405839 s3: 1.45756 s4: 0.397057 p1: 69.1211 15.835 4.67326 0.0356574 0.239477 0.818461 p2: 1.45756 p3: 0.397057 dp: 2.304 :----------------------------------------------------------------- NA 6-311G* s: 6 p: 5 d: 1 s1: 36166.4 5372.58 1213.21 339.623 109.553 38.7773 1.032E-3 8.071E-3 4.2129E-2 0.169789 0.514621 0.379817 s2: 38.7773 14.5759 5.26993 0.374762 0.575769 0.112933 s3: 1.82777 s4: 0.619948 s5: 5.724E-2 s6: 2.4048E-2 p1: 144.645 33.9074 10.6285 3.82389 1.1485E-2 8.2383E-2 0.319658 0.701295 p2: 1.44429 0.552621 0.638506 0.425365 p3: 0.18872 p4: 4.6501E-2 p5: 1.6285E-2 dp: 0.175 :----------------------------- MG 6-311G* s: 6 p: 5 d: 1 s1: 43866.5 6605.37 1513.26 432.317 142.149 51.3983 9.18E-4 7.047E-3 3.5941E-2 0.141461 0.426764 0.497975 s2: 51.3983 19.9196 8.02474 0.251355 0.618671 0.188417 s3: 2.50817 s4: 0.871531 s5: 0.108188 s6: 4.013E-2 p1: 193.854 45.442 14.1864 5.05751 1.0188E-2 7.536E-2 0.307419 0.717575 p2: 1.88861 0.722652 0.667339 0.394649 p3: 0.236417 p4: 9.3358E-2 p5: 3.4809E-2 dp: 0.175 :----------------------------- AL 6-311G* s: 6 p: 5 d: 1 s1: 54866.489 8211.7665 1866.1761 531.12934 175.11797 64.0055 8.39E-4 6.527E-3 3.3666E-2 0.132902 0.401266 0.531338 s2: 64.0055 25.292507 10.53491 0.202305 0.62479 0.227439 s3: 3.206711 s4: 1.152555 s5: 0.176678 s6: 6.5237E-2 p1: 259.28362 61.07687 19.303237 7.010882 9.448E-3 7.0974E-2 0.295636 0.728219 p2: 2.673865 1.036596 0.644467 0.417413 p3: 0.316819 p4: 0.114257 p5: 4.1397E-2 dp: 0.325 :----------------------------- SI 6-311G* s: 6 p: 5 d: 1 s1: 69379.23 10354.94 2333.8796 657.14295 214.30113 77.629168 7.57E-4 5.932E-3 3.1088E-2 0.124967 0.386897 0.554888 s2: 77.629168 30.630807 12.801295 0.177881 0.627765 0.247623 s3: 3.926866 s4: 1.452343 s5: 0.256234 s6: 9.4279E-2 p1: 335.48319 78.900366 24.98815 9.219711 8.866E-3 6.8299E-2 0.290958 0.732117 p2: 3.62114 1.45131 0.619879 0.439148 p3: 0.504977 p4: 0.186317 p5: 6.5432E-2 dp: 0.45 :----------------------------- P 6-311G* s: 6 p: 5 d: 1 s1: 77492.4 11605.8 2645.96 754.976 248.755 91.1565 7.81E-4 6.068E-3 3.116E-2 0.123431 0.378209 0.563262 s2: 91.1565 36.2257 15.2113 0.160255 0.627647 0.263849 s3: 4.79417 s4: 1.80793 s5: 0.356816 s6: 0.114783 p1: 384.843 90.5521 29.1339 10.8862 9.206E-3 6.9874E-2 0.29247 0.728103 p2: 4.35259 1.77706 0.628349 0.428044 p3: 0.697005 p4: 0.253532 p5: 6.8493E-2 dp: 0.55 :----------------------------- S 6-311G* s: 6 p: 5 d: 1 s1: 93413.4 13961.7 3169.91 902.456 297.158 108.702 7.43E-4 5.793E-3 2.9954E-2 0.119028 0.368432 0.577299 s2: 108.702 43.1553 18.1079 0.143186 0.624465 0.283366 s3: 5.56009 s4: 2.13183 s5: 0.420403 s6: 0.136045 p1: 495.04 117.221 37.7749 14.0584 8.309E-3 6.4024E-2 0.277614 0.745076 p2: 5.56574 2.26297 0.613712 0.443818 p3: 0.807994 p4: 0.27746 p5: 7.7141E-2 dp: 0.65 :----------------------------- CL 6-311G* s: 6 p: 5 d: 1 s1: 105819. 15872. 3619.65 1030.8 339.908 124.538 7.38E-4 5.718E-3 2.9495E-2 0.117286 0.362949 0.584149 s2: 124.538 49.5135 20.8056 0.134177 0.62425 0.291756 s3: 6.58346 s4: 2.56468 s5: 0.559763 s6: 0.183273 p1: 589.776 139.849 45.1413 16.8733 6.7411 2.391E-3 1.8504E-2 8.1377E-2 0.221552 0.772569 p2: 6.7411 2.77152 -1.572244 0.992389 p3: 1.02387 p4: 0.381368 p5: 0.109437 dp: 0.75 :----------------------------- AR 6-311G* s: 6 p: 5 d: 1 s1: 118022.38 17683.541 4027.7657 1145.3977 377.16375 138.15969 7.47E-4 5.79E-3 2.9919E-2 0.119206 0.369028 0.576459 s2: 138.15969 54.989117 23.170667 0.143927 0.622938 0.283964 s3: 7.37786 s4: 2.923688 s5: 0.650405 s6: 0.232825 p1: 663.06201 157.09281 50.2311 18.635345 7.446537 3.082E-3 2.4165E-2 0.108223 0.294192 0.687862 p2: 7.446537 3.095698 -1.214482 1.63237 p3: 1.106463 p4: 0.415601 p5: 0.145449 dp: 0.85 :----------------------------- : end 6311 (ilc) :***************************** : 6-31G :***************************** H 6-31G s: 2 scale_s1=1.2 s1: 13.007734 1.96207942 0.444528953 0.03349460434 0.2347269535 0.8137573262 scale_s2=1.15 s2: 0.121949156 :----------------------------------- HE 6-31G s: 2 s1: 38.421634 5.77803 1.241774 2.3766E-2 0.154679 0.46963 s2: 0.297964 LI 6-31G s: 3 p: 2 s1: 642.418915 96.7985153 22.0911212 6.20107025 0.00214260781 0.0162088715 0.0773155725 0.245786052 cont 1.93511768 0.636735789 0.470189004 0.345470845 scale_s2=1.03 s2: 2.19145858 0.596126266 0.0745154442 -0.0350917459 -0.191232844 1.0839878 scale_s3=1.12 s3: 0.0286686637 scale_p1=1.03 p1: 2.19145858 0.596126266 0.0745154442 0.00894150804 0.141009464 0.945363695 scale_p2=1.12 p2: 0.0286686637 :-------------------------------------------------------------------- BE 6-31G s: 3 p: 2 s1: 1264.58569 189.936806 43.1590890 12.0986627 0.00194475759 0.014835052 0.0720905463 0.23715415 cont 3.80632322 1.27289030 0.469198652 0.356520228 scale_s2=1.03 s2: 3.01297304 0.704885761 0.207339363 -0.112648729 -0.229506409 1.18691677 scale_s3=1.12 s3: 0.0656169489 scale_p1=1.03 p1: 3.01297304 0.704885761 0.207339363 0.0559801998 0.261550611 0.793972339 scale_p2=1.12 p2: 0.0656169489 :--------------------------------------------------------- B 6-31G s: 3 p: 2 s1: 2068.88225 310.64957 70.683033 19.8610803 0.00186627459 0.0142514817 0.0695516185 0.232572933 cont 6.29930484 2.12702697 0.467078712 0.36343144 scale_s2=1.03 s2: 4.45656619 1.12200748 0.338779982 -0.130393797 -0.130788951 1.13094448 scale_s3=1.12 s3: 0.101045318 scale_p1=1.03 p1: 4.45656619 1.12200748 0.338779982 0.0745975799 0.307846677 0.743456834 scale_p2=1.12 p2: 0.101045318 :--------------------------------------------------------------------- C 6-31G s: 3 p: 2 s1: 3047.52488 457.369518 103.948685 29.2101553 0.00183473713 0.0140373228 0.0688426222 0.232184443 cont 9.28666296 3.16392696 0.467941348 0.362311985 s2: 7.86827235 1.88128854 0.544249258 -0.11933242 -0.160854152 1.14345644 scale_s3=1.04 s3: 0.155986019 p1: 7.86827235 1.88128854 0.544249258 0.0689990666 0.316423961 0.744308291 scale_p2=1.04 p2: 0.155986019 :---------------------------------------------------------------------------- N 6-31G s: 3 p: 2 s1: 4173.51146 627.457911 142.902093 40.2343293 1.83477216E-3 1.3994627E-2 6.85865518E-2 0.232240873 cont 12.8202129 4.39043701 0.469069948 0.360455199 scale_s2=0.99 s2: 11.8624241 2.77143129 0.787897558 -0.114961182 -0.169117479 1.14585195 scale_s3=0.98 s3: 0.220774154 scale_p1=0.99 p1: 11.8624241 2.77143129 0.787897558 6.75797439E-2 0.323907296 0.74089514 scale_p2=0.98 p2: 0.220774154 :------------- O 6-31G s: 3 p: 2 s1: 5484.67166 825.234946 188.046958 52.9645 1.83107443E-3 1.39501722E-2 6.84450781E-2 0.232714336 cont 16.8975704 5.79963534 0.470192898 0.358520853 scale_s2=0.99 s2: 15.8551334 3.67302682 1.03434522 -0.110777549 -0.148026262 1.13076701 scale_s3=0.98 s3: 0.281138924 scale_p1=0.99 p1: 15.8551334 3.67302682 1.03434522 7.08742682E-2 0.339752839 0.727158577 scale_p2=0.98 p2: 0.281138924 F 6-31G s: 3 p: 2 s1: 7001.71309 1051.36609 239.28569 67.3974453 1.8196169E-3 1.39160796E-2 6.84053245E-2 0.23318576 cont 21.5199573 7.4031013 0.471267439 0.356618546 s2: 20.8479528 4.80830834 1.34406986 -0.108506975 -0.146451658 1.12868858 s3: 0.358151393 p1: 20.8479528 4.80830834 1.34406986 7.16287243E-2 0.345912103 0.722469957 p2: 0.358151393 NE 6-31G s: 3 p: 2 s1: 8425.85153 1268.5194 289.621414 81.859004 1.88434805E-3 1.43368994E-2 7.01096233E-2 0.237373266 cont 26.2515079 9.09472051 0.473007126 0.348401241 s2: 26.532131 6.10175501 1.69627153 -0.107118287 -0.146163821 1.1277735 s3: 0.4458187 p1: 26.532131 6.10175501 1.69627153 7.19095885E-2 0.349513372 0.719940512 p2: 0.4458187 :--------------------------- NA 6-31G s: 4 p: 3 s1: 9993.2 1499.89 341.951 94.6796 29.7345 10.0063 0.00193766 0.014807 0.0727055 0.252629 0.493242 0.313169 s2: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382 -0.00354208 -0.0439588 -0.109752 0.187398 0.646699 0.306058 s3: 0.497966 0.0843529 0.066635 -0.248503 -0.131704 1.23352 s4: 0.0259544 p1: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382 0.00500166 0.0355109 0.142825 0.33862 0.451579 0.273271 p2: 0.497966 0.0843529 0.066635 -0.0230225 0.950359 0.0598579 p3: 0.0259544 MG 6-31G s: 4 p: 3 s1: 11722.8 1759.93 400.846 112.807 1.97783E-3 1.5114E-2 7.39108E-2 0.249191 cont 35.9997 12.1828 0.487928 0.319662 s2: 189.18 45.2119 14.3563 5.13886 -3.23717E-3 -4.10079E-2 -0.1126 0.148633 cont 1.90652 0.705887 0.616497 0.364829 s3: 0.92934 0.269035 0.117379 -0.21229 -0.107985 1.17584 s4: 4.21061E-2 p1: 189.18 45.2119 14.3563 5.13886 4.92813E-3 3.49888E-2 0.140725 0.333642 cont 1.90652 0.705887 0.44494 0.269254 p2: 0.92934 0.269035 0.117379 -2.24192E-2 0.19227 0.846181 p3: 4.21061E-2 AL 6-31G s: 4 p: 3 s1: 13983.1 2098.75 477.705 134.36 42.8709 14.5189 1.94267E-3 1.48599E-2 7.28494E-2 0.24683 0.487258 0.323496 s2: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545 -2.92619E-3 -3.74083E-2 -0.114487 0.115635 0.612595 0.393799 s3: 1.2779 0.39759 0.160095 -0.227606 1.44583E-3 1.09279 s4: 5.56577E-2 p1: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545 4.60285E-3 3.3199E-2 0.136282 0.330476 0.449146 0.265704 p2: 1.2779 0.39759 0.160095 -1.75126E-2 0.244533 0.804934 p3: 5.56577E-2 SI 6-31G s: 4 p: 3 s1: 16115.9 2425.58 553.867 156.34 50.0683 17.0178 1.95948E-3 1.49288E-2 7.28478E-2 0.24613 0.485914 0.325002 s2: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543 -2.78094E-3 -3.57146E-2 -0.114985 9.35634E-2 0.603017 0.418959 s3: 1.72738 0.572922 0.222192 -0.24463 4.31572E-3 1.09818 s4: 7.78369E-2 p1: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543 4.43826E-3 3.26679E-2 0.134721 0.328678 0.44964 0.261372 p2: 1.72738 0.572922 0.222192 -1.77951E-2 0.253539 0.800669 p3: 7.78369E-2 P 6-31G s: 4 p: 3 s1: 19413.3 2909.42 661.364 185.759 59.1943 20.031 1.8516E-3 1.42062E-2 6.99995E-2 0.240079 0.484762 0.3352 s2: 339.478 81.0101 25.878 9.45221 3.66566 1.46746 -2.78217E-3 -3.60499E-2 -0.116631 9.68328E-2 0.614418 0.403798 scale_s3=0.98 s3: 2.15623 0.748997 0.283145 -0.252923 3.28517E-2 1.08125 scale_s4=1.02 s4: 9.98317E-2 p1: 339.478 81.0101 25.878 9.45221 3.66566 1.46746 4.56462E-3 3.36936E-2 0.139755 0.339362 0.450921 0.238586 scale_p2=0.98 p2: 2.15623 0.748997 0.283145 -1.77653E-2 0.274058 0.785421 scale_p3=1.02 p3: 9.98317E-2 :--------------------------------------------------------------- S 6-31G s: 4 p: 3 s1: 21917.1 3301.49 754.146 212.711 67.9896 23.0515 0.00186924 0.0142303 0.0696962 0.238487 0.483307 0.338074 s2: 423.735 100.71 32.1599 11.8079 4.6311 1.87025 -0.00237677 -0.031693 -0.113317 0.05609 0.592255 0.455006 scale_s3=0.98 s3: 2.61584 0.922167 0.341287 -0.250374 0.066957 1.05451 scale_s4=1.01 s4: 0.117167 p1: 423.735 100.71 32.1599 11.8079 4.6311 1.87025 0.00406101 0.0306813 0.130452 0.327205 0.452851 0.256042 scale_p2=0.98 p2: 2.61584 0.922167 0.341287 -0.0145105 0.310263 0.754483 scale_p3=1.01 p3: 0.117167 :------------- CL 6-31G s: 4 p: 3 s1: 25180.1 3780.35 860.474 242.145 77.3349 26.247 1.83296E-3 1.40342E-2 6.90974E-2 0.237452 0.483034 0.339856 s2: 491.765 116.984 37.4153 13.7834 5.45215 2.22588 -2.29739E-3 -3.07137E-2 -0.112528 4.50163E-2 0.589353 0.465206 s3: 3.18649 1.14427 0.420377 -0.25183 6.1589E-2 1.06018 scale_s4=1.01 s4: 0.142657 p1: 491.765 116.984 37.4153 13.7834 5.45215 2.22588 3.9894E-3 3.03177E-2 0.12988 0.327951 0.453527 0.252154 p2: 3.18649 1.14427 0.420377 -1.42993E-2 0.323572 0.743507 scale_p3=1.01 p3: 0.142657 AR 6-31G s: 4 p: 3 s1: 28348.3 4257.62 969.857 273.263 87.3695 29.6867 1.82526E-3 1.39686E-2 6.87073E-2 0.236204 0.482214 0.342043 s2: 575.891 136.816 43.8098 16.2094 6.46084 2.65114 -2.15972E-3 -2.90775E-2 -0.110827 2.76999E-2 0.577613 0.488688 s3: 3.86028 1.41373 0.516646 -0.255592 3.78066E-2 1.08056 s4: 0.173888 p1: 575.891 136.816 43.8098 16.2094 6.46084 2.65114 3.80665E-3 2.92305E-2 0.126467 0.32351 0.454896 0.25663 p2: 3.86028 1.41373 0.516646 -1.59197E-2 0.324646 0.74399 p3: 0.173888 :***************************** : 6-31G* :***************************** H 6-31G* s: 2 scale_s1=1.2 s1: 13.007734 1.96207942 0.444528953 0.03349460434 0.2347269535 0.8137573262 scale_s2=1.15 s2: 0.121949156 :----------------------------------- H 6-31G** s: 2 p: 1 scale_s1=1.2 s1: 13.007734 1.96207942 0.444528953 0.03349460434 0.2347269535 0.8137573262 scale_s2=1.15 s2: 0.121949156 p1: 1.1 :----------------------------------- HE 6-31G* s: 2 s1: 38.421634 5.77803 1.241774 2.3766E-2 0.154679 0.46963 s2: 0.297964 :----------------------------------- HE 6-31G** s: 2 p: 1 s1: 38.421634 5.77803 1.241774 2.3766E-2 0.154679 0.46963 s2: 0.297964 p1: 1.1 :----------------------------------- LI 6-31G* s: 3 p: 2 d: 1 s1: 642.418915 96.7985153 22.0911212 6.20107025 0.00214260781 0.0162088715 0.0773155725 0.245786052 cont 1.93511768 0.636735789 0.470189004 0.345470845 scale_s2=1.03 s2: 2.19145858 0.596126266 0.0745154442 -0.0350917459 -0.191232844 1.0839878 scale_s3=1.12 s3: 0.0286686637 scale_p1=1.03 p1: 2.19145858 0.596126266 0.0745154442 0.00894150804 0.141009464 0.945363695 scale_p2=1.12 p2: 0.0286686637 d1: 0.2 :-------------------------------------------------------------------- BE 6-31G* s: 3 p: 2 d: 1 s1: 1264.58569 189.936806 43.1590890 12.0986627 0.00194475759 0.014835052 0.0720905463 0.23715415 cont 3.80632322 1.27289030 0.469198652 0.356520228 scale_s2=1.03 s2: 3.01297304 0.704885761 0.207339363 -0.112648729 -0.229506409 1.18691677 scale_s3=1.12 s3: 0.0656169489 scale_p1=1.03 p1: 3.01297304 0.704885761 0.207339363 0.0559801998 0.261550611 0.793972339 scale_p2=1.12 p2: 0.0656169489 dp: 0.4 :--------------------------------------------------------- B 6-31G* s: 3 p: 2 d: 1 s1: 2068.88225 310.64957 70.683033 19.8610803 0.00186627459 0.0142514817 0.0695516185 0.232572933 cont 6.29930484 2.12702697 0.467078712 0.36343144 scale_s2=1.03 s2: 4.45656619 1.12200748 0.338779982 -0.130393797 -0.130788951 1.13094448 scale_s3=1.12 s3: 0.101045318 scale_p1=1.03 p1: 4.45656619 1.12200748 0.338779982 0.0745975799 0.307846677 0.743456834 scale_p2=1.12 p2: 0.101045318 d1: 0.6 :--------------------------------------------------------------------- C 6-31G* s: 3 p: 2 d: 1 s1: 3047.52488 457.369518 103.948685 29.2101553 0.00183473713 0.0140373228 0.0688426222 0.232184443 cont 9.28666296 3.16392696 0.467941348 0.362311985 s2: 7.86827235 1.88128854 0.544249258 -0.11933242 -0.160854152 1.14345644 scale_s3=1.04 s3: 0.155986019 p1: 7.86827235 1.88128854 0.544249258 0.0689990666 0.316423961 0.744308291 scale_p2=1.04 p2: 0.155986019 d1: 0.8 :---------------------------------------------------------------------------- N 6-31G* s: 3 p: 2 d: 1 s1: 4173.51146 627.457911 142.902093 40.2343293 1.83477216E-3 1.3994627E-2 6.85865518E-2 0.232240873 cont 12.8202129 4.39043701 0.469069948 0.360455199 scale_s2=0.99 s2: 11.8624241 2.77143129 0.787897558 -0.114961182 -0.169117479 1.14585195 scale_s3=0.98 s3: 0.220774154 scale_p1=0.99 p1: 11.8624241 2.77143129 0.787897558 6.75797439E-2 0.323907296 0.74089514 scale_p2=0.98 p2: 0.220774154 d1: 0.8 :------------- O 6-31G* s: 3 p: 2 d: 1 s1: 5484.67166 825.234946 188.046958 52.9645 1.83107443E-3 1.39501722E-2 6.84450781E-2 0.232714336 cont 16.8975704 5.79963534 0.470192898 0.358520853 scale_s2=0.99 s2: 15.8551334 3.67302682 1.03434522 -0.110777549 -0.148026262 1.13076701 scale_s3=0.98 s3: 0.281138924 scale_p1=0.99 p1: 15.8551334 3.67302682 1.03434522 7.08742682E-2 0.339752839 0.727158577 scale_p2=0.98 p2: 0.281138924 d1: 0.8 F 6-31G* s: 3 p: 2 d: 1 s1: 7001.71309 1051.36609 239.28569 67.3974453 1.8196169E-3 1.39160796E-2 6.84053245E-2 0.23318576 cont 21.5199573 7.4031013 0.471267439 0.356618546 s2: 20.8479528 4.80830834 1.34406986 -0.108506975 -0.146451658 1.12868858 s3: 0.358151393 p1: 20.8479528 4.80830834 1.34406986 7.16287243E-2 0.345912103 0.722469957 p2: 0.358151393 d1: 0.8 NE 6-31G* s: 3 p: 2 d: 1 s1: 8425.85153 1268.5194 289.621414 81.859004 1.88434805E-3 1.43368994E-2 7.01096233E-2 0.237373266 cont 26.2515079 9.09472051 0.473007126 0.348401241 s2: 26.532131 6.10175501 1.69627153 -0.107118287 -0.146163821 1.1277735 s3: 0.4458187 p1: 26.532131 6.10175501 1.69627153 7.19095885E-2 0.349513372 0.719940512 p2: 0.4458187 d1: 0.8 :--------------------------- NA 6-31G* s: 4 p: 3 d: 1 s1: 9993.2 1499.89 341.951 94.6796 29.7345 10.0063 0.00193766 0.014807 0.0727055 0.252629 0.493242 0.313169 s2: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382 -0.00354208 -0.0439588 -0.109752 0.187398 0.646699 0.306058 s3: 0.497966 0.0843529 0.066635 -0.248503 -0.131704 1.23352 s4: 0.0259544 p1: 150.963 35.5878 11.1683 3.90201 1.38177 0.466382 0.00500166 0.0355109 0.142825 0.33862 0.451579 0.273271 p2: 0.497966 0.0843529 0.066635 -0.0230225 0.950359 0.0598579 p3: 0.0259544 d1: 0.175 MG 6-31G* s: 4 p: 3 d: 1 s1: 11722.8 1759.93 400.846 112.807 1.97783E-3 1.5114E-2 7.39108E-2 0.249191 cont 35.9997 12.1828 0.487928 0.319662 s2: 189.18 45.2119 14.3563 5.13886 -3.23717E-3 -4.10079E-2 -0.1126 0.148633 cont 1.90652 0.705887 0.616497 0.364829 s3: 0.92934 0.269035 0.117379 -0.21229 -0.107985 1.17584 s4: 4.21061E-2 p1: 189.18 45.2119 14.3563 5.13886 4.92813E-3 3.49888E-2 0.140725 0.333642 cont 1.90652 0.705887 0.44494 0.269254 p2: 0.92934 0.269035 0.117379 -2.24192E-2 0.19227 0.846181 p3: 4.21061E-2 d1: 0.175 AL 6-31G* s: 4 p: 3 d: 1 s1: 13983.1 2098.75 477.705 134.36 42.8709 14.5189 1.94267E-3 1.48599E-2 7.28494E-2 0.24683 0.487258 0.323496 s2: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545 -2.92619E-3 -3.74083E-2 -0.114487 0.115635 0.612595 0.393799 s3: 1.2779 0.39759 0.160095 -0.227606 1.44583E-3 1.09279 s4: 5.56577E-2 p1: 239.668 57.4419 18.2859 6.59914 2.49049 0.944545 4.60285E-3 3.3199E-2 0.136282 0.330476 0.449146 0.265704 p2: 1.2779 0.39759 0.160095 -1.75126E-2 0.244533 0.804934 p3: 5.56577E-2 d1: 0.325 SI 6-31G* s: 4 p: 3 d: 1 s1: 16115.9 2425.58 553.867 156.34 50.0683 17.0178 1.95948E-3 1.49288E-2 7.28478E-2 0.24613 0.485914 0.325002 s2: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543 -2.78094E-3 -3.57146E-2 -0.114985 9.35634E-2 0.603017 0.418959 s3: 1.72738 0.572922 0.222192 -0.24463 4.31572E-3 1.09818 s4: 7.78369E-2 p1: 292.718 69.8731 22.3363 8.15039 3.13458 1.22543 4.43826E-3 3.26679E-2 0.134721 0.328678 0.44964 0.261372 p2: 1.72738 0.572922 0.222192 -1.77951E-2 0.253539 0.800669 p3: 7.78369E-2 d1: 0.45 P 6-31G* s: 4 p: 3 d: 1 s1: 19413.3 2909.42 661.364 185.759 59.1943 20.031 1.8516E-3 1.42062E-2 6.99995E-2 0.240079 0.484762 0.3352 s2: 339.478 81.0101 25.878 9.45221 3.66566 1.46746 -2.78217E-3 -3.60499E-2 -0.116631 9.68328E-2 0.614418 0.403798 scale_s3=0.98 s3: 2.15623 0.748997 0.283145 -0.252923 3.28517E-2 1.08125 scale_s4=1.02 s4: 9.98317E-2 p1: 339.478 81.0101 25.878 9.45221 3.66566 1.46746 4.56462E-3 3.36936E-2 0.139755 0.339362 0.450921 0.238586 scale_p2=0.98 p2: 2.15623 0.748997 0.283145 -1.77653E-2 0.274058 0.785421 scale_p3=1.02 p3: 9.98317E-2 d1: 0.55 :--------------------------------------------------------------- S 6-31G* s: 4 p: 3 d: 1 s1: 21917.1 3301.49 754.146 212.711 67.9896 23.0515 0.00186924 0.0142303 0.0696962 0.238487 0.483307 0.338074 s2: 423.735 100.71 32.1599 11.8079 4.6311 1.87025 -0.00237677 -0.031693 -0.113317 0.05609 0.592255 0.455006 scale_s3=0.98 s3: 2.61584 0.922167 0.341287 -0.250374 0.066957 1.05451 scale_s4=1.01 s4: 0.117167 p1: 423.735 100.71 32.1599 11.8079 4.6311 1.87025 0.00406101 0.0306813 0.130452 0.327205 0.452851 0.256042 scale_p2=0.98 p2: 2.61584 0.922167 0.341287 -0.0145105 0.310263 0.754483 scale_p3=1.01 p3: 0.117167 d1: 0.65 :------------- CL 6-31G* s: 4 p: 3 d: 1 s1: 25180.1 3780.35 860.474 242.145 77.3349 26.247 1.83296E-3 1.40342E-2 6.90974E-2 0.237452 0.483034 0.339856 s2: 491.765 116.984 37.4153 13.7834 5.45215 2.22588 -2.29739E-3 -3.07137E-2 -0.112528 4.50163E-2 0.589353 0.465206 s3: 3.18649 1.14427 0.420377 -0.25183 6.1589E-2 1.06018 scale_s4=1.01 s4: 0.142657 p1: 491.765 116.984 37.4153 13.7834 5.45215 2.22588 3.9894E-3 3.03177E-2 0.12988 0.327951 0.453527 0.252154 p2: 3.18649 1.14427 0.420377 -1.42993E-2 0.323572 0.743507 scale_p3=1.01 p3: 0.142657 d1: 0.75 AR 6-31G* s: 4 p: 3 d: 1 s1: 28348.3 4257.62 969.857 273.263 87.3695 29.6867 1.82526E-3 1.39686E-2 6.87073E-2 0.236204 0.482214 0.342043 s2: 575.891 136.816 43.8098 16.2094 6.46084 2.65114 -2.15972E-3 -2.90775E-2 -0.110827 2.76999E-2 0.577613 0.488688 s3: 3.86028 1.41373 0.516646 -0.255592 3.78066E-2 1.08056 s4: 0.173888 p1: 575.891 136.816 43.8098 16.2094 6.46084 2.65114 3.80665E-3 2.92305E-2 0.126467 0.32351 0.454896 0.25663 p2: 3.86028 1.41373 0.516646 -1.59197E-2 0.324646 0.74399 p3: 0.173888 d1: 0.85 :**************************** : BASIC FITTING BASIS SETS : : P1 (default) : P2 (extended) : x4, x5 : : AUXILIARY SETS FOR 6-31G* set :**************************** H P1 s: 3 16.0 1.6 0.32 s: 3 5.3 0.53 0.11 :----------------------------------- H P2 s: 3 p: 1 16.0 0.75 0.25 2.2 s: 3 p: 1 5.3 0.25 0.08 0.73 :----------------------------------- HE P1 s: 3 30.0 3.00 0.60 s: 3 10.0 1.00 0.20 HE P2 s: 3 p: 1 36.0 9.0 0.55 2.2 s: 3 p: 1 12.0 3.0 0.18 0.73 :--------------------------------------- LI P1 s: 4 p: 0 d: 3 s: 300.0 60.0 15.0 3.8 d: 1.2 0.24 0.06 s: 4 p: 0 d: 3 s: 100.0 20.0 5.0 1.3 d: 0.4 0.08 0.02 :---------------------------------------------------------------------- BE P1 s: 4 p: 0 d: 3 s: 666.0 133.0 33.3 8.3 d: 2.6 0.52 0.13 s: 4 p: 0 d: 3 s: 222.0 44.3 11.1 2.8 d: 0.87 0.17 0.043 :-------------------------------------------------------------------- B P1 s: 4 p: 0 d: 3 s: 1024.0 205.0 51.0 12.8 d: 3.2 0.8 0.2 s: 4 p: 0 d: 3 s: 341.0 68.3 17.0 4.3 d: 1.1 0.27 0.07 :------------------------------------------------------------------- C P1 s: 4 p: 0 d: 3 s: 1520.0 304.0 76.0 19.0 d: 6.0 1.2 0.3 s: 4 p: 0 d: 3 s: 507.0 101.0 25.3 6.3 d: 2.0 0.4 0.1 :-------------------------------------------------- N P1 s: 4 p: 0 d: 3 s: 2250.0 450.0 112.6 28.2 d: 8.80 1.76 0.44 s: 4 p: 0 d: 3 s: 750.0 150.0 37.0 9.4 d: 2.9 0.60 0.146 :--------------------------------------------------- O P1 s: 4 p: 0 d: 3 s: 2860.0 573.0 143.0 35.8 d: 11.2 2.24 0.56 s: 4 p: 0 d: 3 s: 955.0 191.0 47.7 11.9 d: 3.73 0.75 0.186 :----------------------------------------------------- F P1 s: 4 p: 0 d: 3 s: 3680.0 737.0 184.0 46.0 d: 14.4 2.88 0.72 s: 4 p: 0 d: 3 s: 1226.0 246.0 61.0 15.3 d: 4.80 0.96 0.24 :----------------------------------------------------- NE P1 s: 4 p: 0 d: 3 s: 4560.0 912.0 228.0 57.0 d: 17.8 3.56 0.89 s: 4 p: 0 d: 3 s: 1520.0 304.0 76.0 19.0 d: 6.00 1.20 0.30 :------------------------------------------------- NA P1 s: 5 p: 0 d: 4 s: 4900.0 976.0 244.0 61.0 15.4 d: 4.80 0.96 0.24 0.06 s: 5 p: 0 d: 4 s: 1630.0 325.0 81.3 20.3 5.1 d: 1.6 0.32 0.08 0.02 :---------------------------------------------------- MG P1 s: 5 p: 0 d:4 s: 6560.0 1312.0 328.0 82.0 20.5 d: 6.40 1.28 0.32 0.08 s: 5 p: 0 d:4 s: 2187.0 437.0 109.3 27.3 6.8 d: 2.2 0.42 0.11 0.033 :------------------------------------------------ AL P1 s: 5 p: 0 d: 4 s: 9040.0 1808.0 452.0 113.0 28.2 d: 8.80 1.76 0.44 0.11 s: 5 p: 0 d: 4 s: 3013.0 603.0 151.0 37.7 9.4 d: 2.93 0.59 0.15 0.04 :--------------------------------------------------- SI P1 s: 5 p: 0 d: 4 13100.0 2621.0 655.0 160.0 41.0 13.0 2.56 0.64 0.16 s: 5 p: 0 d: 4 4366.0 873.6 218.3 53.3 13.6 4.33 0.85 0.21 0.053 :------------------------------------------------- P P1 s: 5 p: 0 d: 4 s: 16380.0 3277.0 820.0 205.0 51.0 d: 16.0 3.2 0.8 0.2 s: 5 p: 0 d: 4 s: 5461.0 1092.0 273.3 68.3 17.0 d: 5.3 1.1 0.27 0.066 :---------------------------------------------------- S P1 s: 5 p: 0 d: 4 s: 18880.0 3776.0 944.0 236.0 60.0 d: 18.5 3.7 0.92 0.23 s: 5 p: 0 d: 4 s: 6290.0 1259.0 315.0 78.7 20.0 d: 6.2 1.23 0.31 0.08 :----------------------------------------------------- CL P1 s: 5 p: 0 d: 4 s: 23760.0 4751.0 1188.0 297.0 74.2 d: 23.2 4.64 1.16 0.29 s: 5 p: 0 d: 4 s: 7920.0 1584.0 396.0 99.0 24.7 d: 7.7 1.55 0.39 0.1 :----------------------------------------------------- AR P1 s: 5 p: 0 d: 4 s: 28672.0 5734.0 1434.0 358.0 90.0 d: 28.0 5.60 1.40 0.35 s: 5 p: 0 d: 4 s: 9560.0 1911.0 478.0 119.0 30.0 d: 9.3 1.87 0.47 0.12 :__________________________________end ______________________--