Use 2ps as p-type polarization function. Functions are recommended to use in split forms such as (21), (111) and (211). ---------------------------------------------------------------------------------- Li [He]2p(1) (74/3) Nuclear Charge = 3.00 Symmetry Species S P D Number of CGTFs 1 1 0 Number of Closed Shells 1 0 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 = -7.3639051354 Virial Ratio = -1.9999999298 Kinetic Energy = 7.3639056526 Potential Energy = -14.7278107880 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 1330.7199941 199.6861517 45.4430779 12.8224942 4.0954242 Expnt.= 1.3999421 .4942599 Coeff.= .0008664 .0066650 .0335358 .1224020 .3091251 Coeff.= .4621669 .2271595 CGTF# 2: Type = 2p Primitives = 3 Expnt.= .5637243 .1046111 .0289100 Coeff.= .0732779 .4261883 .6551705 * SCF Results S Symmetry 1S Orbital Energy = -2.5319996 CGTF# 1 1.0000000 P Symmetry 2P Orbital Energy = -.1278466 CGTF# 2 1.0000000 ---------------------------------------------------------------------------------- Li [He]2p(1) (74/4) Nuclear Charge = 3.00 Symmetry Species S P D Number of CGTFs 1 1 0 Number of Closed Shells 1 0 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 = -7.3645236813 Virial Ratio = -1.9999999776 Kinetic Energy = 7.3645238466 Potential Energy = -14.7290475279 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 1330.1921562 199.6057321 45.4246481 12.8172428 4.0936603 Expnt.= 1.3991759 .4938228 Coeff.= .0008668 .0066680 .0335499 .1224476 .3091983 Coeff.= .4622345 .2269853 CGTF# 2: Type = 2p Primitives = 4 Expnt.= 1.5337950 .2748596 .0735992 .0240213 Coeff.= .0227743 .1391018 .5004399 .5084286 * SCF Results S Symmetry 1S Orbital Energy = -2.5308320 CGTF# 1 1.0000000 P Symmetry 2P Orbital Energy = -.1284667 CGTF# 2 1.0000000 ---------------------------------------------------------------------------------- Be [He]2s(1)2p(1) (74/3) Nuclear Charge = 4.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 1 0 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 = -14.5081877324 Virial Ratio = -1.9999999132 Kinetic Energy = 14.5081889911 Potential Energy = -29.0163767235 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 2693.8914115 404.1727692 91.9797435 25.9815026 8.3502672 Expnt.= 2.9012018 1.0407889 Coeff.= .0007570 .0058334 .0295651 .1103752 .2913086 Coeff.= .4609472 .2572330 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1.7237049 .1755877 .0693034 .0287378 Coeff.= -.0933065 .5454461 .4910995 .0408030 CGTF# 3: Type = 2p Primitives = 3 Expnt.= 1.4803675 .2884656 .0753751 Coeff.= .0890732 .4494644 .6338700 * SCF Results S Symmetry 1S 2S Orbital Energy = -4.7451311 -.3941873 CGTF# 1 .9992209 .2103720 CGTF# 2 .0038153 -1.0211191 P Symmetry 2P Orbital Energy = -.2389351 CGTF# 3 1.0000000 ----------------------------------------------------------------------- Be [He]2s(1)2p(1) (74/4) Nuclear Charge = 4.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 1 0 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-06 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 = -14.5101653603 Virial Ratio = -2.0000000098 Kinetic Energy = 14.5101652175 Potential Energy = -29.0203305777 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 2692.6689861 403.9892483 91.9380273 25.9697719 8.3465567 Expnt.= 2.8999003 1.0402245 Coeff.= .0007574 .0058364 .0295794 .1104211 .2913711 Coeff.= .4609450 .2571308 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1.7253640 .1756950 .0706098 .0306032 Coeff.= -.0932751 .5414719 .4830462 .0531540 CGTF# 3: Type = 2p Primitives = 4 Expnt.= 3.6308772 .7126356 .1952460 .0602015 Coeff.= .0289887 .1691259 .5135609 .4795887 * SCF Results S Symmetry 1S 2S Orbital Energy = -4.7437306 -.3941056 CGTF# 1 .9992236 .2102651 CGTF# 2 .0038042 -1.0210997 P Symmetry 2P Orbital Energy = -.2409550 CGTF# 3 1.0000000 ----------------------------------------------------------------------------------