Use 3ps as p-type polarization function. Functions are recommended to use in split forms such as (21) and (111). -------------------------------------------------------------------------------------------- Na [Ar]3p(1) (74/73) Nuclear Charge = 11.00 Symmetry Species S P D Number of CGTFs 2 2 0 Number of Closed Shells 2 1 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 1 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -161.7792845188 Virial Ratio = -1.9999999744 Kinetic Energy = 161.7792886542 Potential Energy = -323.5585731730 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 21846.2574655 3277.3667944 745.8226845 210.8459848 68.2918127 Expnt.= 24.2155333 8.8320902 Coeff.= .0007300 .0056326 .0287217 .1094073 .2956276 Coeff.= .4658480 .2441212 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 61.4204484 17.8114276 2.0131768 .6422252 Coeff.= -.0159368 -.0923480 .5683769 .5215326 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 254.1292513 59.9801437 18.9477161 6.8971979 2.6562115 Expnt.= 1.0188260 .3794590 Coeff.= .0020881 .0162506 .0729131 .2094255 .3709701 Coeff.= .3978117 .1796281 CGTF# 4: Type = 2p Primitives = 3 Expnt.= .0878596 .0338632 .0140172 Coeff.= .2244348 .5645339 .3163652 * SCF Results S Symmetry 1S 2S Orbital Energy = -40.5557355 -2.8726965 CGTF# 1 .9985043 .2515771 CGTF# 2 .0061960 -1.0296909 P Symmetry 2P 3P Orbital Energy = -1.5971120 -.1093950 CGTF# 3 .9997146 .1057566 CGTF# 4 .0027485 -1.0052891 -------------------------------------------------------------------------------------------- Mg [Ar]3s(1)3p(1) (743/73) Nuclear Charge = 12.00 Symmetry Species S P D Number of CGTFs 3 2 0 Number of Closed Shells 2 1 0 Number of Open Shells 1 1 0 Open Shell Occupation Numbers 1 1 0 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 K011 = -3.33333333333333D-01 K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -199.5391313528 Virial Ratio = -2.0000000423 Kinetic Energy = 199.5391229119 Potential Energy = -399.0782542648 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 26503.5382809 3976.0440838 904.8426073 255.8356750 82.9569908 Expnt.= 29.4428170 10.7427477 Coeff.= .0007143 .0055126 .0281320 .1074416 .2917298 Coeff.= .4657958 .2501795 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 70.7133588 20.9598951 2.5498906 .8667065 Coeff.= -.0176397 -.0952541 .5562648 .5310004 CGTF# 3: Type = 1s Primitives = 3 Expnt.= .8613341 .1077613 .0420628 Coeff.= -.1379484 .6831781 .4067219 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 336.7729857 79.5952946 25.2589346 9.2541999 3.6097744 Expnt.= 1.4177242 .5434749 Coeff.= .0018736 .0148072 .0678473 .2010853 .3698040 Coeff.= .4049611 .1753169 CGTF# 5: Type = 2p Primitives = 3 Expnt.= .1841341 .0713423 .0281681 Coeff.= .2613636 .5577647 .2945075 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -49.0825449 -3.8170909 -.3394070 CGTF# 1 -.9982998 .2611928 .0500076 CGTF# 2 -.0068244 -1.0295242 -.2532435 CGTF# 3 .0006628 -.0104040 1.0273362 P Symmetry 2P 3P Orbital Energy = -2.3365873 -.1794776 CGTF# 4 .9993611 .1684367 CGTF# 5 .0038884 -1.0134488 --------------------------------------------------------------------------------------------