Use 4ps as p-type polarization function. Functions are recommended to use in split forms such as (21) and (111). ------------------------------------------------------------------------------------- K [Ar]3p(1) (743/743) Nuclear Charge = 19.00 Symmetry Species S P D Number of CGTFs 3 3 0 Number of Closed Shells 3 2 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-06 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -599.0961168603 Virial Ratio = -2.0000000020 Kinetic Energy = 599.0961156631 Potential Energy = -1198.1922325234 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 71039.2615574 10656.4252411 2425.1049953 685.8853815 223.1300973 Expnt.= 79.5240454 29.1857836 Coeff.= .0006637 .0051257 .0262355 .1011652 .2794383 Coeff.= .4647366 .2696289 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 174.9349544 53.6537718 7.7239046 3.0219211 Coeff.= -.0224073 -.1088452 .5749351 .5119708 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 4.5732185 .6938580 .2709880 Coeff.= -.2067711 .7057184 .4169201 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 1243.6807021 294.6928084 94.7215164 35.4220856 14.3892676 Expnt.= 6.0609518 2.5057363 Coeff.= .0012590 .0104449 .0515951 .1703072 .3557424 Coeff.= .4291603 .1801828 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 11.8556726 1.5116363 .5909418 .2245819 Coeff.= -.0131743 .2915946 .5403290 .2917494 CGTF# 6: Type = 2p Primitives = 3 Expnt.= .3248641 .0390478 .0143781 Coeff.= -.0202812 .5041802 .5716647 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -133.5809650 -14.5413897 -1.8000865 CGTF# 1 .9976421 -.2984230 -.0969997 CGTF# 2 .0083695 1.0366245 .3975004 CGTF# 3 -.0012349 .0139824 -1.0657523 P Symmetry 2P 3P 4P Orbital Energy = -11.5724694 -1.0074470 -.0955218 CGTF# 4 .9983468 .3166956 .0431442 CGTF# 5 .0055158 -1.0466118 -.1599773 CGTF# 6 -.0003870 -.0053412 1.0108098 ------------------------------------------------------------------------------------- Ca [Ar]3s(1)3p(1) (7433/743) Nuclear Charge = 20.00 Symmetry Species S P D Number of CGTFs 4 3 0 Number of Closed Shells 3 2 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 = -676.7003282228 Virial Ratio = -2.0000000070 Kinetic Energy = 676.7003235145 Potential Energy = -1353.4006517373 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 79405.1143578 11911.1447350 2710.6372839 766.6688564 249.5007917 Expnt.= 88.9440472 32.6601889 Coeff.= .0006571 .0050753 .0259863 .1003133 .2776954 Coeff.= .4645472 .2724143 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 193.3297173 59.4739994 8.7401084 3.4632210 Coeff.= -.0229367 -.1102116 .5719289 .5152737 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 5.2567571 .8349232 .3476552 Coeff.= -.2165165 .7103380 .4145889 CGTF# 4: Type = 1s Primitives = 3 Expnt.= .3817334 .0643246 .0275097 Coeff.= -.1806926 .7293514 .3846143 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 1430.8383163 339.0733473 109.0829979 40.8577001 16.6521745 Expnt.= 7.0496240 2.9353684 Coeff.= .0012048 .0100338 .0499001 .1664292 .3522562 Coeff.= .4314620 .1847162 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 13.5585924 1.8204916 .7377004 .2936948 Coeff.= -.0144521 .2946874 .5450459 .2737737 CGTF# 7: Type = 2p Primitives = 3 Expnt.= .5436812 .0753727 .0274271 Coeff.= -.0249064 .5417034 .5380417 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -149.3920390 -16.8551397 -2.2778952 -.2593614 CGTF# 1 .9975391 -.3017203 -.1026019 -.0257903 CGTF# 2 .0086538 1.0366642 .4188954 .0962960 CGTF# 3 -.0014166 .0158559 -1.0709540 -.3522053 CGTF# 4 .0002867 -.0017150 -.0051228 1.0516507 P Symmetry 2P 3P 4P Orbital Energy = -13.6639331 -1.3761019 -.1524916 CGTF# 5 .9980078 .3389923 .0701781 CGTF# 6 .0062587 -1.0524684 -.2513960 CGTF# 7 -.0005987 -.0071016 1.0264845 -----------------------------------------------------------------------------------------