Boron [He]2s(2)3d(1) 2D (74/1/1) Nuclear Charge = 5.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 0 1 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K220 = -1.80000000000000D+00 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 ### Total Energy = -24.2878151628 Virial Ratio = -2.0000000959 Kinetic Energy = 24.2878128334 Potential Energy = -48.5756279962 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 4477.2860013 671.7087928 152.8695111 43.2017112 13.9267609 Expnt.= 4.8947456 1.7818370 Coeff.= .0007111 .0054839 .0278902 .1052942 .2843354 Coeff.= .4581301 .2705427 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 3.2124605 .3460103 .1419318 .0584269 Coeff.= -.0986293 .5513208 .4851343 .0411393 CGTF# 3: Type = 2p Primitives = 1 Expnt.= .2256631 Coeff.= 1.0000000 CGTF# 4: Type = 3d Primitives = 1 Expnt.= .0149485 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S Orbital Energy = -8.0818115 -.7695671 CGTF# 1 .9989063 .2446980 CGTF# 2 .0046395 -1.0284305 P Symmetry 2P Orbital Energy = -.0666164 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0518296 CGTF# 4 1.0000000 ------------------------------------------------------------------ Carbon [He]2s(2)2p(1)3d(1) 3F (74/7/1) Nuclear Charge = 6.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 1 1 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K121 = -6.66666666666667D-01 K220 = -1.80000000000000D+00 K112 = 1.33333333333333D-01 K122 = 6.12244897959184D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = -5.71428571428571D-02 ### Total Energy = -37.3415214805 Virial Ratio = -2.0000000910 Kinetic Energy = 37.3415180807 Potential Energy = -74.6830395612 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 6470.6322268 970.7318162 220.9140240 62.4376606 20.1509436 Expnt.= 7.1061755 2.5975010 Coeff.= .0007150 .0055155 .0280750 .1062940 .2882371 Coeff.= .4592037 .2634707 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 5.0258897 .5408572 .2186508 .0938934 Coeff.= -.0947806 .5178570 .4980946 .0644790 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 78.0540459 18.3839119 5.7229265 2.0478245 .7999667 Expnt.= .3249549 .1328161 Coeff.= .0016368 .0123871 .0547855 .1752100 .3667974 Coeff.= .4317653 .1672356 CGTF# 4: Type = 3d Primitives = 1 Expnt.= .0148176 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.7943792 -1.0497811 CGTF# 1 .9987396 .2521524 CGTF# 2 .0052011 -1.0300653 P Symmetry 2P Orbital Energy = -.8011568 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0516335 CGTF# 4 1.0000000 ----------------------------------------------------------------- Nitrogen [He]2s(2)2p(2)3d(1) 4F (74/7/1) Nuclear Charge = 7.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 2 1 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -6.66666666666667D-01 K121 = -2.66666666666667D-01 K220 = -1.80000000000000D+00 K112 = -6.66666666666667D-02 K122 = 1.22448979591837D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = 2.85714285714286D-02 ### Total Energy = -53.9367342034 Virial Ratio = -1.9999999349 Kinetic Energy = 53.9367377149 Potential Energy = -107.8734719183 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 8815.0854942 1322.4647052 300.9612340 85.0696021 27.4781172 Expnt.= 9.7093807 3.5572637 Coeff.= .0007193 .0055485 .0282581 .1071877 .2913973 Coeff.= .4600339 .2578332 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 7.2380845 .7784252 .3111897 .1343477 Coeff.= -.0922199 .4968960 .5032794 .0826561 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 107.7166925 25.3909696 7.9448920 2.8616296 1.1165229 Expnt.= .4485242 .1796836 Coeff.= .0017099 .0130879 .0584044 .1823489 .3674096 Coeff.= .4234923 .1717631 CGTF# 4: Type = 3d Primitives = 1 Expnt.= .0150487 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S Orbital Energy = -16.1797601 -1.3575221 CGTF# 1 .9986241 .2571321 CGTF# 2 .0055763 -1.0311818 P Symmetry 2P Orbital Energy = -1.0059278 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0519716 CGTF# 4 1.0000000 ------------------------------------------------------------------- Oxygen [He]2s(2)2p(3)3d(1) 5D (74/7/1) Nuclear Charge = 8.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 3 1 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -3.33333333333333D-01 K121 = -1.33333333333333D-01 K220 = -1.80000000000000D+00 K112 = -1.33333333333333D-01 K122 = -8.57142857142857D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 ### Total Energy = -74.4200606443 Virial Ratio = -1.9999998217 Kinetic Energy = 74.4200739155 Potential Energy = -148.8401345598 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 11515.1734477 1727.5800110 393.1559888 111.1351462 35.9190326 Expnt.= 12.7074029 4.6616860 Coeff.= .0007229 .0055765 .0284117 .1079228 .2939150 Coeff.= .4607021 .2533738 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 9.8494771 1.0584968 .4192636 .1800190 Coeff.= -.0903952 .4828819 .5056874 .0962584 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 140.8285556 33.2109276 10.4270671 3.7706365 1.4685960 Expnt.= .5845277 .2301893 Coeff.= .0017909 .0138090 .0619052 .1894540 .3698616 Coeff.= .4167165 .1712245 CGTF# 4: Type = 3d Primitives = 1 Expnt.= .0148511 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S Orbital Energy = -21.2418060 -1.6961920 CGTF# 1 .9985400 .2606996 CGTF# 2 .0058431 -1.0319943 P Symmetry 2P Orbital Energy = -1.2233103 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0517743 CGTF# 4 1.0000000 ----------------------------------------------------------------------- Fluorine [He]2s(2)2p(4)3d(1) 4F (74/7/1) Nuclear Charge = 9.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 4 1 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D-01 K121 = -6.66666666666667D-02 K220 = -1.80000000000000D+00 K112 = -1.66666666666667D-02 K122 = -4.28571428571429D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = -1.42857142857143D-02 ### Total Energy = -98.8777713896 Virial Ratio = -2.0000000566 Kinetic Energy = 98.8777657917 Potential Energy = -197.7555371813 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 14598.3214522 2190.0924131 498.4137208 140.8976232 45.5623114 Expnt.= 16.1343968 5.9264694 Coeff.= .0007243 .0055878 .0284795 .1083166 .2955171 Coeff.= .4611322 .2505351 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 12.8705252 1.3856782 .5448004 .2315881 Coeff.= -.0894463 .4756376 .5056729 .1053004 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 172.1770588 40.6070532 12.7736690 4.6329390 1.7931742 Expnt.= .7000249 .2683947 Coeff.= .0019523 .0150877 .0676055 .2004172 .3713569 Coeff.= .4075045 .1728053 CGTF# 4: Type = 3d Primitives = 1 Expnt.= .0147360 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S Orbital Energy = -27.0368467 -2.0903554 CGTF# 1 .9984641 .2643153 CGTF# 2 .0060691 -1.0328390 P Symmetry 2P Orbital Energy = -1.3408209 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0516565 CGTF# 4 1.0000000 -------------------------------------------------------------------- Neon [He]2s(2)2p(5)3d(1) 3F (74/7/1) Nuclear Charge = 10.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 5 1 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-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -6.66666666666667D-02 K121 = -2.66666666666667D-02 K220 = -1.80000000000000D+00 K112 = 5.33333333333333D-03 K122 = -1.71428571428571D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = 1.14285714285714D-02 ### Total Energy = -127.8625600301 Virial Ratio = -2.0000000119 Kinetic Energy = 127.8625585099 Potential Energy = -255.7251185400 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 18036.4515810 2705.8547768 615.7803697 174.0829019 56.3173362 Expnt.= 19.9561780 7.3359844 Coeff.= .0007259 .0056006 .0285531 .1087004 .2969296 Coeff.= .4615050 .2480449 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 16.2899924 1.7547926 .6856581 .2885299 Coeff.= -.0886353 .4700772 .5056852 .1122973 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 208.7708418 49.2505862 15.5234376 5.6404955 2.1745390 Expnt.= .8388859 .3156022 Coeff.= .0020644 .0159969 .0716120 .2077515 .3728526 Coeff.= .4012102 .1728530 CGTF# 4: Type = 3d Primitives = 1 Expnt.= .0148834 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S Orbital Energy = -33.5070423 -2.5138196 CGTF# 1 .9984061 .2669922 CGTF# 2 .0062402 -1.0334702 P Symmetry 2P Orbital Energy = -1.5027808 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0518382 CGTF# 4 1.0000000