=============================(43/4)========================================= Lithium [He]2s(1) 2S (43) Nuclear Charge = 3.00 Symmetry Species S P D Number of CGTFs 2 0 0 Number of Closed Shells 1 0 0 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K000 = -1.00000000000000D+00 ### Total Energy = -7.4193078485 Virial Ratio = -2.0000000275 Kinetic Energy = 7.4193076446 Potential Energy = -14.8386154932 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 99.8475341 15.0375273 3.2987615 0.8356736 Cntr.Coeff.= 0.0212380 0.1426593 0.4619659 0.5240960 CGTF# 2: Type = 1s Primitives = 3 Exponents = 0.7521358 0.0665549 0.0256394 Cntr.Coeff.= -0.0930390 0.6466269 0.4207065 * SCF Results S Symmetry 1S 2S Orbital Energy = -2.4698215 -0.1960673 CGTF# 1 0.9973919 0.1717814 CGTF# 2 0.0161108 -1.0119485 ---------------------------------------------------------------------------- Beryllium [He]2s(2) 1S (43) Nuclear Charge = 4.00 Symmetry Species S P D Number of CGTFs 2 0 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 ### Total Energy = -14.5493175115 Virial Ratio = -1.9999999671 Kinetic Energy = 14.5493179899 Potential Energy = -29.0986355014 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 188.5509190 28.4090866 6.2871687 1.6254882 Cntr.Coeff.= 0.0203010 0.1382742 0.4608585 0.5260375 CGTF# 2: Type = 1s Primitives = 3 Exponents = 1.8890927 0.1597508 0.0538656 Cntr.Coeff.= -0.0847087 0.5860391 0.4894950 * SCF Results S Symmetry 1S 2S Orbital Energy = -4.7200097 -0.3085984 CGTF# 1 0.9969839 0.1981393 CGTF# 2 0.0161161 -1.0163544 ---------------------------------------------------------------------------- Boron [He]2s(2)2p(1) 2P (43/4) Nuclear Charge = 5.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K112 = 1.33333333333333D-01 ### Total Energy = -24.4909127770 Virial Ratio = -1.9999999842 Kinetic Energy = 24.4909131637 Potential Energy = -48.9818259407 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 304.5994615 45.9046992 10.2133274 2.6674576 Cntr.Coeff.= 0.0198269 0.1360987 0.4602999 0.5269715 CGTF# 2: Type = 1s Primitives = 3 Exponents = 3.4232243 0.2946778 0.0958709 Cntr.Coeff.= -0.0846527 0.5842571 0.4946861 CGTF# 3: Type = 2p Primitives = 4 Exponents = 5.9927788 1.2376826 0.3350143 0.0949564 Cntr.Coeff.= 0.0354625 0.1982769 0.5058896 0.4787906 * SCF Results S Symmetry 1S 2S Orbital Energy = -7.6768249 -0.4934574 CGTF# 1 0.9962850 0.2193494 CGTF# 2 0.0179986 -1.0199873 P Symmetry 2P Orbital Energy = -0.3076871 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Carbon [He]2s(2)2p(2) 3P (43/4) Nuclear Charge = 6.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 2 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -6.66666666666667D-01 K112 = -6.66666666666667D-02 ### Total Energy = -37.6311515898 Virial Ratio = -1.9999999740 Kinetic Energy = 37.6311525671 Potential Energy = -75.2623041569 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 447.1737123 67.4007896 15.0480258 3.9534712 Cntr.Coeff.= 0.0195783 0.1350356 0.4604845 0.5268244 CGTF# 2: Type = 1s Primitives = 3 Exponents = 5.3780314 0.4652038 0.1477374 Cntr.Coeff.= -0.0839332 0.5804413 0.5005364 CGTF# 3: Type = 2p Primitives = 4 Exponents = 9.4319042 1.9983303 0.5439919 0.1511736 Cntr.Coeff.= 0.0380928 0.2096474 0.5090557 0.4683389 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.2993708 -0.7032753 CGTF# 1 0.9958272 0.2313392 CGTF# 2 0.0192181 -1.0221646 P Symmetry 2P Orbital Energy = -0.4296444 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Nitrogen [He]2s(2)2p(3) 4S (43/4) Nuclear Charge = 7.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 3 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -3.33333333333333D-01 K112 = -1.33333333333333D-01 ### Total Energy = -54.3186461666 Virial Ratio = -1.9999999867 Kinetic Energy = 54.3186468892 Potential Energy = -108.6372930559 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 616.3532413 92.9095212 20.7939721 5.4842378 Cntr.Coeff.= 0.0194276 0.1344322 0.4608321 0.5264204 CGTF# 2: Type = 1s Primitives = 3 Exponents = 7.7560117 0.6718524 0.2096643 Cntr.Coeff.= -0.0832524 0.5773473 0.5050393 CGTF# 3: Type = 2p Primitives = 4 Exponents = 13.5364444 2.9133200 0.7953772 0.2179296 Cntr.Coeff.= 0.0399122 0.2172952 0.5107334 0.4617795 * SCF Results S Symmetry 1S 2S Orbital Energy = -15.5935629 -0.9413719 CGTF# 1 0.9955006 0.2391760 CGTF# 2 0.0200801 -1.0236324 P Symmetry 2P Orbital Energy = -0.5617666 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Oxygen [He]2s(2)2p(4) 3P (43/4) Nuclear Charge = 8.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 4 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -1.66666666666667D-01 K112 = -1.66666666666667D-02 ### Total Energy = -74.6951077956 Virial Ratio = -1.9999999610 Kinetic Energy = 74.6951107082 Potential Energy = -149.3902185037 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 813.3766766 122.6172079 27.4942355 7.2725528 Cntr.Coeff.= 0.0192945 0.1338522 0.4607955 0.5265162 CGTF# 2: Type = 1s Primitives = 3 Exponents = 10.5665916 0.9194739 0.2836798 Cntr.Coeff.= -0.0832926 0.5794193 0.5040957 CGTF# 3: Type = 2p Primitives = 4 Exponents = 17.6832445 3.8499292 1.0438421 0.2747041 Cntr.Coeff.= 0.0430179 0.2290337 0.5090522 0.4601713 * SCF Results S Symmetry 1S 2S Orbital Energy = -20.6217200 -1.2376534 CGTF# 1 0.9952078 0.2461475 CGTF# 2 0.0208136 -1.0249849 P Symmetry 2P Orbital Energy = -0.6224474 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Fluorine [He]2s(2)2p(5) 2P (43/4) Nuclear Charge = 9.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 5 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 * Vector Coupling Coefficients K110 = -6.66666666666667D-02 K112 = 5.33333333333333D-03 ### Total Energy = -99.2557484220 Virial Ratio = -1.9999999875 Kinetic Energy = 99.2557496637 Potential Energy = -198.5114980857 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 1037.0049175 156.3377084 35.1058987 9.3057228 Cntr.Coeff.= 0.0192060 0.1334914 0.4609133 0.5263882 CGTF# 2: Type = 1s Primitives = 3 Exponents = 13.8012485 1.2030521 0.3677619 Cntr.Coeff.= -0.0831299 0.5799063 0.5044371 CGTF# 3: Type = 2p Primitives = 4 Exponents = 22.6561015 4.9725685 1.3445711 0.3464704 Cntr.Coeff.= 0.0448722 0.2358459 0.5087770 0.4578135 * SCF Results S Symmetry 1S 2S Orbital Energy = -26.3225691 -1.5625556 CGTF# 1 0.9949896 0.2510472 CGTF# 2 0.0213615 -1.0259497 P Symmetry 2P Orbital Energy = -0.7161599 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Neon [He]2s(2)2p(6) 1S (43/4) Nuclear Charge = 10.00 Symmetry Species S P D Number of CGTFs 2 1 0 Number of Closed Shells 2 1 0 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 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 Total Energy when optimized = 1.00D-10 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 ### Total Energy = -128.3462561645 Virial Ratio = -2.0000000223 Kinetic Energy = 128.3462532964 Potential Energy = -256.6925094609 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Exponents = 1287.2754673 194.0762399 43.6299563 11.5839876 Cntr.Coeff.= 0.0191438 0.1332546 0.4610924 0.5261692 CGTF# 2: Type = 1s Primitives = 3 Exponents = 17.4604198 1.5228413 0.4619870 Cntr.Coeff.= -0.0828975 0.5796297 0.5053578 CGTF# 3: Type = 2p Primitives = 4 Exponents = 28.3814801 6.2665768 1.6929406 0.4310499 Cntr.Coeff.= 0.0460702 0.2402180 0.5089343 0.4555266 * SCF Results S Symmetry 1S 2S Orbital Energy = -32.6972439 -1.9165387 CGTF# 1 0.9948209 0.2546709 CGTF# 2 0.0217863 -1.0266700 P Symmetry 2P Orbital Energy = -0.8314712 CGTF# 3 1.0000000