=============================(64/5)========================================= Lithium [He]2s(1) 2S (64) 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 = -7.4315918844 Virial Ratio = -1.9999997698 Kinetic Energy = 7.4315935948 Potential Energy = -14.8631854792 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 624.5895560 93.8292165 21.3345068 5.9576821 1.8473810 Exponents = .6025367 Cntr.Coeff.= .0022189 .0168557 .0805622 .2552856 .4796898 Cntr.Coeff.= .3242763 CGTF# 2: Type = 1s Primitives = 4 Exponents = .7286034 .0696077 .0284235 .0107267 Cntr.Coeff.= -.0946027 .5869042 .4621833 .0219604 * SCF Results S Symmetry 1S 2S Orbital Energy = -2.4771783 -.1962172 CGTF# 1 .9990309 .1721386 CGTF# 2 .0058035 -1.0137361 ---------------------------------------------------------------------------- Beryllium [He]2s(2) 1S (64) 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 = -14.5708751722 Virial Ratio = -2.0000000315 Kinetic Energy = 14.5708747128 Potential Energy = -29.1417498850 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 1190.9526731 178.8880995 40.6849095 11.3995802 3.5831502 Exponents = 1.1858179 Cntr.Coeff.= 0.0020888 0.0159070 0.0768239 0.2496286 0.4804189 Cntr.Coeff.= 0.3291941 CGTF# 2: Type = 1s Primitives = 4 Exponents = 1.7683163 0.1791185 0.0704853 0.0305035 Cntr.Coeff.= -0.0878604 0.4679528 0.5122574 0.1034263 * SCF Results S Symmetry 1S 2S Orbital Energy = -4.7318835 -0.3091297 CGTF# 1 0.9989162 0.2003297 CGTF# 2 0.0055881 -1.0187907 ---------------------------------------------------------------------------- Boron [He]2s(2)2p(1) 2P (64/5) 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 = -24.5253432059 Virial Ratio = -2.0000000118 Kinetic Energy = 24.5253429176 Potential Energy = -49.0506861235 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 1919.1700597 288.2515016 65.5642571 18.4024876 5.8272698 Exponents = 1.9436313 Cntr.Coeff.= 0.0020424 0.0155722 0.0755917 0.2486460 0.4811968 Cntr.Coeff.= 0.3287815 CGTF# 2: Type = 1s Primitives = 4 Exponents = 3.1879427 0.3346503 0.1310045 0.0557287 Cntr.Coeff.= -0.0877634 0.4549992 0.5078320 0.1252213 CGTF# 3: Type = 2p Primitives = 5 Exponents = 12.0138701 2.6036339 0.7453388 0.2379003 0.0768026 Cntr.Coeff.= 0.0131807 0.0802417 0.2778081 0.5045186 0.3525641 * SCF Results S Symmetry 1S 2S Orbital Energy = -7.6941086 -0.4943279 CGTF# 1 0.9985706 0.2220503 CGTF# 2 0.0066834 -1.0229393 P Symmetry 2P Orbital Energy = -0.3095947 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Carbon [He]2s(2)2p(2) 3P (64/5) 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 = -37.6826084277 Virial Ratio = -2.0000002303 Kinetic Energy = 37.6825997502 Potential Energy = -75.3652081779 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 2806.9439975 421.5775504 95.8957402 26.9445497 8.5713784 Exponents = 2.8716364 Cntr.Coeff.= 0.0020238 0.0154411 0.0751774 0.2490277 0.4820752 Cntr.Coeff.= 0.3268781 CGTF# 2: Type = 1s Primitives = 4 Exponents = 4.9998841 0.5327613 0.2075124 0.0868337 Cntr.Coeff.= -0.0869242 0.4446392 0.5066304 0.1394415 CGTF# 3: Type = 2p Primitives = 5 Exponents = 18.6818848 4.1250373 1.1979790 0.3821592 0.1206886 Cntr.Coeff.= 0.0140654 0.0870862 0.2904976 0.5011882 0.3427686 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.3236427 -0.7048708 CGTF# 1 0.9983311 0.2343849 CGTF# 2 0.0074160 -1.0254493 P Symmetry 2P Orbital Energy = -0.4327178 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Nitrogen [He]2s(2)2p(3) 4S (64/5) 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 = -54.3917534844 Virial Ratio = -1.9999998837 Kinetic Energy = 54.3917598084 Potential Energy = -108.7835132928 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 3856.2068586 579.1574598 131.7433600 37.0425415 11.8197380 Exponents = 3.9709938 Cntr.Coeff.= 0.0020149 0.0153795 0.0750281 0.2496998 0.4828395 Cntr.Coeff.= 0.3249148 CGTF# 2: Type = 1s Primitives = 4 Exponents = 7.2064936 0.7738779 0.3000838 0.1238359 Cntr.Coeff.= -0.0861299 0.4373679 0.5061461 0.1490464 CGTF# 3: Type = 2p Primitives = 5 Exponents = 26.6028044 5.9420008 1.7406585 0.5545284 0.1723671 Cntr.Coeff.= 0.0146925 0.0918654 0.2988441 0.4985949 0.3366487 * SCF Results S Symmetry 1S 2S Orbital Energy = -15.6263233 -0.9440419 CGTF# 1 0.9981570 0.2424684 CGTF# 2 0.0079339 -1.0271540 P Symmetry 2P Orbital Energy = -0.5664425 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Oxygen [He]2s(2)2p(4) 3P (64/5) 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 = -74.7956755236 Virial Ratio = -1.9999998815 Kinetic Energy = 74.7956843877 Potential Energy = -149.5913599113 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 5077.7107079 762.6032479 173.4747916 48.8026730 15.6087813 Exponents = 5.2562810 Cntr.Coeff.= 0.0020052 0.0153113 0.0748163 0.2499409 0.4831644 Cntr.Coeff.= 0.3240343 CGTF# 2: Type = 1s Primitives = 4 Exponents = 9.8167720 1.0626144 0.4112889 0.1672821 Cntr.Coeff.= -0.0861140 0.4363539 0.5047739 0.1528500 CGTF# 3: Type = 2p Primitives = 5 Exponents = 34.4309698 7.7428211 2.2788395 0.7151603 0.2137722 Cntr.Coeff.= 0.0159487 0.0998224 0.3105561 0.4912246 0.3360245 * SCF Results S Symmetry 1S 2S Orbital Energy = -20.6646725 -1.2421397 CGTF# 1 0.9980046 0.2496672 CGTF# 2 0.0083577 -1.0287260 P Symmetry 2P Orbital Energy = -0.6297581 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Fluorine [He]2s(2)2p(5) 2P (64/5) 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 = -99.3897420143 Virial Ratio = -2.0000000124 Kinetic Energy = 99.3897407843 Potential Energy = -198.7794827986 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 6459.8229236 970.1622171 220.6970473 62.1148486 19.9014506 Exponents = 6.7129306 Cntr.Coeff.= 0.0020004 0.0152786 0.0747403 0.2503543 0.4835135 Cntr.Coeff.= 0.3229704 CGTF# 2: Type = 1s Primitives = 4 Exponents = 12.8223124 1.3940732 0.5383377 0.2164944 Cntr.Coeff.= -0.0858922 0.4346469 0.5043593 0.1560349 CGTF# 3: Type = 2p Primitives = 5 Exponents = 43.8426815 9.9159508 2.9279721 0.9124430 0.2668952 Cntr.Coeff.= 0.0166901 0.1045856 0.3173647 0.4875190 0.3342370 * SCF Results S Symmetry 1S 2S Orbital Energy = -26.3772680 -1.5692718 CGTF# 1 0.9978894 0.2547371 CGTF# 2 0.0086761 -1.0298539 P Symmetry 2P Orbital Energy = -0.7266462 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Neon [He]2s(2)2p(6) 1S (64/5) 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 = -128.5201128026 Virial Ratio = -1.9999999457 Kinetic Energy = 128.5201197749 Potential Energy = -257.0402325775 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 8004.7277676 1202.1778812 273.4788833 76.9942224 24.7010709 Exponents = 8.3416509 Cntr.Coeff.= 0.0019976 0.0152598 0.0747158 0.2507937 0.4838585 Cntr.Coeff.= 0.3219316 CGTF# 2: Type = 1s Primitives = 4 Exponents = 16.2236378 1.7685451 0.6814053 0.2716575 Cntr.Coeff.= -0.0856039 0.4327367 0.5042603 0.1588808 CGTF# 3: Type = 2p Primitives = 5 Exponents = 54.6825108 12.4248632 3.6781958 1.1422254 0.3297933 Cntr.Coeff.= 0.0171627 0.1076874 0.3217772 0.4854123 0.3322749 * SCF Results S Symmetry 1S 2S Orbital Energy = -32.7652011 -1.9258620 CGTF# 1 0.9977994 0.2584921 CGTF# 2 0.0089242 -1.0306998 P Symmetry 2P Orbital Energy = -0.8456140 CGTF# 3 1.0000000