=============================(74/7)========================================= Lithium [He]2s(1) 2S (74) 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 = -7.4323050585 Virial Ratio = -2.0000002443 Kinetic Energy = 7.4323032428 Potential Energy = -14.8646083013 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents = 1426.8109694 214.0864866 48.7217545 13.7547004 4.4022132 Exponents = 1.5107874 0.5346743 Cntr.Coeff.= 0.0007936 0.0061094 0.0308360 0.1136153 0.2928882 Cntr.Coeff.= 0.4588871 0.2572540 CGTF# 2: Type = 1s Primitives = 4 Exponents = 0.7245456 0.0699397 0.0286106 0.0109413 Cntr.Coeff.= -0.0948809 0.5823878 0.4656029 0.0234693 * SCF Results S Symmetry 1S 2S Orbital Energy = -2.4776322 -0.1962221 CGTF# 1 0.9993599 0.1723121 CGTF# 2 0.0038086 -1.0140992 ---------------------------------------------------------------------------- Beryllium [He]2s(2) 1S (74) 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 = -14.5721100830 Virial Ratio = -1.9999999255 Kinetic Energy = 14.5721111690 Potential Energy = -29.1442212521 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents = 2716.7092865 407.6103297 92.7685372 26.2080251 8.4257833 Exponents = 2.9347020 1.0551288 Cntr.Coeff.= 0.0007481 0.0057645 0.0292255 0.1092339 0.2892158 Cntr.Coeff.= 0.4596382 0.2617200 CGTF# 2: Type = 1s Primitives = 4 Exponents = 1.7623405 0.1791734 0.0702619 0.0303260 Cntr.Coeff.= -0.0879732 0.4693289 0.5128473 0.1016867 * SCF Results S Symmetry 1S 2S Orbital Energy = -4.7325818 -0.3091559 CGTF# 1 0.9993143 0.2005730 CGTF# 2 0.0035147 -1.0192381 ---------------------------------------------------------------------------- Boron [He]2s(2)2p(1) 2P (74/7) 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 = -24.5275534185 Virial Ratio = -2.0000003831 Kinetic Energy = 24.5275440212 Potential Energy = -49.0550974397 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents = 4350.3541312 652.7065351 148.5456185 41.9752620 13.5238112 Exponents = 4.7427392 1.7198220 Cntr.Coeff.= 0.0007370 0.0056820 0.0288655 0.1085982 0.2908397 Cntr.Coeff.= 0.4603165 0.2583622 CGTF# 2: Type = 1s Primitives = 4 Exponents = 3.1843606 0.3331316 0.1292038 0.0544968 Cntr.Coeff.= -0.0877404 0.4610620 0.5090784 0.1180127 CGTF# 3: Type = 2p Primitives = 7 Exponents = 39.9980312 9.3395471 2.8360929 0.9925857 0.3760396 Exponents = 0.1456006 0.0559793 Cntr.Coeff.= 0.0019656 0.0140076 0.0589491 0.1810528 0.3620966 Cntr.Coeff.= 0.4276128 0.1886092 * SCF Results S Symmetry 1S 2S Orbital Energy = -7.6951089 -0.4944508 CGTF# 1 0.9990593 0.2222780 CGTF# 2 0.0043736 -1.0234783 P Symmetry 2P Orbital Energy = -0.3099447 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Carbon [He]2s(2)2p(2) 3P (74/7) 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 = -37.6863560678 Virial Ratio = -2.0000001249 Kinetic Energy = 37.6863513614 Potential Energy = -75.3727074292 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents = 6328.5636599 949.4439694 216.0721753 61.0654924 19.7008684 Exponents = 6.9353910 2.5266945 Cntr.Coeff.= 0.0007352 0.0056693 0.0288328 0.1088711 0.2933039 Cntr.Coeff.= 0.4609331 0.2539190 CGTF# 2: Type = 1s Primitives = 4 Exponents = 5.0024821 0.5285791 0.2032874 0.0842052 Cntr.Coeff.= -0.0868139 0.4536473 0.5081436 0.1289358 CGTF# 3: Type = 2p Primitives = 7 Exponents = 61.6345446 14.4423384 4.4412964 1.5730261 0.5979422 Exponents = 0.2298665 0.0864370 Cntr.Coeff.= 0.0020766 0.0151939 0.0650440 0.1938730 0.3690017 Cntr.Coeff.= 0.4152993 0.1815515 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.3251123 -0.7051994 CGTF# 1 0.9988823 0.2345961 CGTF# 2 0.0049392 -1.0260491 P Symmetry 2P Orbital Energy = -0.4334105 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Nitrogen [He]2s(2)2p(3) 4S (74/7) 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 = -54.3977435605 Virial Ratio = -2.0000000046 Kinetic Energy = 54.3977433115 Potential Energy = -108.7954868720 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents = 8661.3924608 1299.4180878 295.7157744 83.5812084 26.9886616 Exponents = 9.5219293 3.4779963 Cntr.Coeff.= 0.0007353 0.0056712 0.0288637 0.1092583 0.2954843 Cntr.Coeff.= 0.4614878 0.2500713 CGTF# 2: Type = 1s Primitives = 4 Exponents = 7.2187707 0.7660090 0.2926627 0.1194809 Cntr.Coeff.= -0.0859621 0.4483096 0.5077902 0.1364203 CGTF# 3: Type = 2p Primitives = 7 Exponents = 87.1778128 20.4696528 6.3440453 2.2631189 0.8614501 Exponents = 0.3292826 0.1218303 Cntr.Coeff.= 0.0021603 0.0160680 0.0694429 0.2026611 0.3730557 Cntr.Coeff.= 0.4069554 0.1771014 * SCF Results S Symmetry 1S 2S Orbital Energy = -15.6284252 -0.9446850 CGTF# 1 0.9987541 0.2426659 CGTF# 2 0.0053341 -1.0277976 P Symmetry 2P Orbital Energy = -0.5676289 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Oxygen [He]2s(2)2p(4) 3P (74/7) 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 = -74.8050567437 Virial Ratio = -2.0000000894 Kinetic Energy = 74.8050500548 Potential Energy = -149.6101067985 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =11371.8294631 1706.0929023 388.2679947 109.7507555 35.4659017 Exponents = 12.5340487 4.5888600 Cntr.Coeff.= 0.0007344 0.0056646 0.0288465 0.1094077 0.2968214 Cntr.Coeff.= 0.4617576 0.2477789 CGTF# 2: Type = 1s Primitives = 4 Exponents = 9.8428231 1.0495502 0.3993694 0.1606134 Cntr.Coeff.= -0.0858994 0.4492495 0.5062456 0.1383776 CGTF# 3: Type = 2p Primitives = 7 Exponents = 111.6435967 26.2290361 8.1625277 2.9239234 1.1057207 Exponents = 0.4136363 0.1479773 Cntr.Coeff.= 0.0023724 0.0177627 0.0768524 0.2160087 0.3750542 Cntr.Coeff.= 0.3956129 0.1777718 * SCF Results S Symmetry 1S 2S Orbital Energy = -20.6677191 -1.2433876 CGTF# 1 0.9986431 0.2498577 CGTF# 2 0.0056524 -1.0294100 P Symmetry 2P Orbital Energy = -0.6318635 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Fluorine [He]2s(2)2p(5) 2P (74/7) 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 = -99.4036497490 Virial Ratio = -2.0000000514 Kinetic Energy = 99.4036446444 Potential Energy = -198.8072943934 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =14440.8553984 2166.4519633 493.0256329 139.3698119 45.0622289 Exponents = 15.9427935 5.8448861 Cntr.Coeff.= 0.0007342 0.0056644 0.0288583 0.1096139 0.2980522 Cntr.Coeff.= 0.4620500 0.2456568 CGTF# 2: Type = 1s Primitives = 4 Exponents = 12.8653231 1.3748975 0.5212810 0.2072434 Cntr.Coeff.= -0.0856457 0.4488021 0.5056601 0.1404299 CGTF# 3: Type = 2p Primitives = 7 Exponents = 141.0387631 33.1629108 10.3595765 3.7215835 1.4030490 Exponents = 0.5192000 0.1821002 Cntr.Coeff.= 0.0025001 0.0188402 0.0815465 0.2240337 0.3766290 Cntr.Coeff.= 0.3885711 0.1767828 * SCF Results S Symmetry 1S 2S Orbital Energy = -26.3814686 -1.5712768 CGTF# 1 0.9985590 0.2549218 CGTF# 2 0.0058917 -1.0305680 P Symmetry 2P Orbital Energy = -0.7298744 CGTF# 3 1.0000000 ---------------------------------------------------------------------------- Neon [He]2s(2)2p(6) 1S (74/7) 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 = -128.5398231848 Virial Ratio = -2.0000001028 Kinetic Energy = 128.5398099651 Potential Energy = -257.0796331499 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents =17864.2834389 2680.0266598 609.8938216 172.4120753 55.7698552 Exponents = 19.7461197 7.2456133 Cntr.Coeff.= 0.0007347 0.0056684 0.0288888 0.1098537 0.2991827 Cntr.Coeff.= 0.4623161 0.2437136 CGTF# 2: Type = 1s Primitives = 4 Exponents = 16.2868885 1.7422770 0.6585105 0.2595242 Cntr.Coeff.= -0.0853342 0.4477855 0.5054287 0.1424832 CGTF# 3: Type = 2p Primitives = 7 Exponents = 175.0546484 41.1945681 12.9093332 4.6475766 1.7495275 Exponents = 0.6434615 0.2227985 Cntr.Coeff.= 0.0025777 0.0195384 0.0846192 0.2291611 0.3778125 Cntr.Coeff.= 0.3839784 0.1755448 * SCF Results S Symmetry 1S 2S Orbital Energy = -32.7707451 -1.9287583 CGTF# 1 0.9984937 0.2586716 CGTF# 2 0.0060753 -1.0314378 P Symmetry 2P Orbital Energy = -0.8501479 CGTF# 3 1.0000000 ============================================================================