=============================(64/6)========================================= Boron [He]2s(2)2p(1) 2P (64/6) 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 = -24.5255731462 Virial Ratio = -1.9999996719 Kinetic Energy = 24.5255811925 Potential Energy = -49.0511543387 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 1919.1671480 288.2516393 65.5646599 18.4025653 5.8271978 Exponents = 1.9435887 Cntr.Coeff.= 0.0020424 0.0155721 0.0755906 0.2486467 0.4812024 Cntr.Coeff.= 0.3287774 CGTF# 2: Type = 1s Primitives = 4 Exponents = 3.1880496 0.3344558 0.1306522 0.0553399 Cntr.Coeff.= -0.0877604 0.4557804 0.5090171 0.1232797 CGTF# 3: Type = 2p Primitives = 6 Exponents = 22.4454135 5.1022532 1.4968016 0.5086912 0.1813140 Exponents = 0.0645808 Cntr.Coeff.= 0.0050284 0.0328263 0.1317207 0.3320461 0.4730513 Cntr.Coeff.= 0.2578198 * SCF Results S Symmetry 1S 2S Orbital Energy = -7.6941034 -0.4944038 CGTF# 1 0.9985705 0.2220524 CGTF# 2 0.0066836 -1.0229397 P Symmetry 2P Orbital Energy = -0.3098217 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Carbon [He]2s(2)2p(2) 3P (64/6) 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 = -37.6833826299 Virial Ratio = -2.0000000022 Kinetic Energy = 37.6833825479 Potential Energy = -75.3667651779 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 2807.1735997 421.6133955 95.9033704 26.9461980 8.5715088 Exponents = 2.8715919 Cntr.Coeff.= 0.0020236 0.0154394 0.0751706 0.2490201 0.4820872 Cntr.Coeff.= 0.3268838 CGTF# 2: Type = 1s Primitives = 4 Exponents = 5.0000742 0.5322565 0.2065961 0.0859022 Cntr.Coeff.= -0.0869222 0.4459015 0.5085986 0.1362599 CGTF# 3: Type = 2p Primitives = 6 Exponents = 34.6729274 7.9522608 2.3748990 0.8132702 0.2885768 Exponents = 0.1004932 Cntr.Coeff.= 0.0053385 0.0359064 0.1424020 0.3428355 0.4643283 Cntr.Coeff.= 0.2492793 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.3236936 -0.7050987 CGTF# 1 0.9983309 0.2343895 CGTF# 2 0.0074168 -1.0254501 P Symmetry 2P Orbital Energy = -0.4332120 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Nitrogen [He]2s(2)2p(3) 4S (64/6) 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 = -54.3935026007 Virial Ratio = -2.0000001470 Kinetic Energy = 54.3934946033 Potential Energy = -108.7869972041 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 3855.5879043 579.0689100 131.7246918 37.0382921 11.8184277 Exponents = 3.9706040 Cntr.Coeff.= 0.0020152 0.0153822 0.0750384 0.2497199 0.4828472 Cntr.Coeff.= 0.3248765 CGTF# 2: Type = 1s Primitives = 4 Exponents = 7.2069907 0.7728650 0.2983242 0.1221835 Cntr.Coeff.= -0.0861263 0.4390679 0.5086504 0.1449077 CGTF# 3: Type = 2p Primitives = 6 Exponents = 49.1704208 11.3395917 3.4236100 1.1772430 0.4160418 Exponents = 0.1425122 Cntr.Coeff.= 0.0055600 0.0380904 0.1497504 0.3496113 0.4583158 Cntr.Coeff.= 0.2440418 * SCF Results S Symmetry 1S 2S Orbital Energy = -15.6264892 -0.9444988 CGTF# 1 0.9981572 0.2424765 CGTF# 2 0.0079328 -1.0271561 P Symmetry 2P Orbital Energy = -0.5673200 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Oxygen [He]2s(2)2p(4) 3P (64/6) 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 = -74.7991899397 Virial Ratio = -1.9999999825 Kinetic Energy = 74.7991912516 Potential Energy = -149.5983811913 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 5077.8962665 762.6279845 173.4813964 48.8048533 15.6088106 Exponents = 5.2561431 Cntr.Coeff.= 0.0020051 0.0153106 0.0748114 0.2499321 0.4831760 Cntr.Coeff.= 0.3240390 CGTF# 2: Type = 1s Primitives = 4 Exponents = 9.8187028 1.0603118 0.4078041 0.1644326 Cntr.Coeff.= -0.0861024 0.4390298 0.5077040 0.1473051 CGTF# 3: Type = 2p Primitives = 6 Exponents = 63.2490767 14.6211410 4.4464656 1.5261012 0.5288815 Exponents = 0.1746624 Cntr.Coeff.= 0.0060720 0.0419395 0.1617255 0.3571984 0.4478533 Cntr.Coeff.= 0.2442184 * SCF Results S Symmetry 1S 2S Orbital Energy = -20.6651327 -1.2430409 CGTF# 1 0.9980042 0.2496778 CGTF# 2 0.0083591 -1.0287281 P Symmetry 2P Orbital Energy = -0.6313519 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Fluorine [He]2s(2)2p(5) 2P (64/6) 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 = -99.3957930771 Virial Ratio = -2.0000000654 Kinetic Energy = 99.3957865779 Potential Energy = -198.7915796550 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 6459.7755623 970.1594601 220.6975167 62.1151207 19.9004890 Exponents = 6.7124687 Cntr.Coeff.= 0.0020004 0.0152785 0.0747385 0.2503562 0.4835321 Cntr.Coeff.= 0.3229544 CGTF# 2: Type = 1s Primitives = 4 Exponents = 12.8259078 1.3902940 0.5329304 0.2123443 Cntr.Coeff.= -0.0858757 0.4379210 0.5075069 0.1496727 CGTF# 3: Type = 2p Primitives = 6 Exponents = 80.2099706 18.5887021 5.6830843 1.9494602 0.6691467 Exponents = 0.2163642 Cntr.Coeff.= 0.0063712 0.0443236 0.1688356 0.3617899 0.4419617 Cntr.Coeff.= 0.2429699 * SCF Results S Symmetry 1S 2S Orbital Energy = -26.3781171 -1.5707258 CGTF# 1 0.9978892 0.2547503 CGTF# 2 0.0086767 -1.0298569 P Symmetry 2P Orbital Energy = -0.7291084 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Neon [He]2s(2)2p(6) 1S (64/6) 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 = -128.5295849064 Virial Ratio = -1.9999999913 Kinetic Energy = 128.5295860283 Potential Energy = -257.0591709347 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Exponents = 8004.2294923 1202.1096967 273.4665797 76.9916458 24.6991314 Exponents = 8.3409197 Cntr.Coeff.= 0.0019977 0.0152607 0.0747175 0.2508023 0.4838761 Cntr.Coeff.= 0.3219057 CGTF# 2: Type = 1s Primitives = 4 Exponents = 16.2291786 1.7630940 0.6738324 0.2660524 Cntr.Coeff.= -0.0855844 0.4364082 0.5075732 0.1519572 CGTF# 3: Type = 2p Primitives = 6 Exponents = 99.7416185 23.1669682 7.1113535 2.4396875 0.8331500 Exponents = 0.2658744 Cntr.Coeff.= 0.0065609 0.0459156 0.1734850 0.3648906 0.4382346 Cntr.Coeff.= 0.2413528 * SCF Results S Symmetry 1S 2S Orbital Energy = -32.7665231 -1.9279666 CGTF# 1 0.9977991 0.2585074 CGTF# 2 0.0089246 -1.0307034 P Symmetry 2P Orbital Energy = -0.8490844 CGTF# 3 1.0000000