Boron [He]2s(2)3d(1) 2D (74/1/2) 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 = -24.2913889991 Virial Ratio = -1.9999998942 Kinetic Energy = 24.2913915687 Potential Energy = -48.5827805678 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 4477.5371226 671.7370542 152.8740360 43.2027487 13.9268992 Expnt.= 4.8946759 1.7817794 Coeff.= .0007111 .0054837 .0278894 .1052923 .2843384 Coeff.= .4581420 .2705318 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 3.2124195 .3460327 .1419362 .0580742 Coeff.= -.0986079 .5511817 .4846419 .0420249 CGTF# 3: Type = 2p Primitives = 1 Expnt.= .2256631 Coeff.= 1.0000000 CGTF# 4: Type = 3d Primitives = 2 Expnt.= .0399151 .0112192 Coeff.= .3416461 .7799681 * SCF Results S Symmetry 1S 2S Orbital Energy = -8.0740632 -.7617279 CGTF# 1 .9989072 .2446436 CGTF# 2 .0046367 -1.0284185 P Symmetry 2P Orbital Energy = -.0589051 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0554044 CGTF# 4 1.0000000 ----------------------------------------------------------------------- Carbon [He]2s(2)2p(1)3d(1) 3F (74/7/2) 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 = -37.3451016913 Virial Ratio = -1.9999999636 Kinetic Energy = 37.3451030522 Potential Energy = -74.6902047435 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 6470.6014613 970.7316299 220.9143073 62.4377178 20.1509337 Expnt.= 7.1061744 2.5975160 Coeff.= .0007151 .0055155 .0280750 .1062941 .2882379 Coeff.= .4592040 .2634689 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 5.0259151 .5408853 .2186078 .0933294 Coeff.= -.0947806 .5178953 .4982473 .0644050 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 76.5003782 18.0077680 5.5987820 2.0016573 .7804158 Expnt.= .3160318 .1278878 Coeff.= .0016926 .0127808 .0564295 .1797481 .3728438 Coeff.= .4302423 .1569713 CGTF# 4: Type = 3d Primitives = 2 Expnt.= .0406968 .0112825 Coeff.= .3348072 .7871818 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.7863918 -1.0415789 CGTF# 1 .9987398 .2521471 CGTF# 2 .0052000 -1.0300643 P Symmetry 2P Orbital Energy = -.7928849 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0552167 CGTF# 4 1.0000000 ---------------------------------------------------------------------- Nitrogen [He]2s(2)2p(2)3d(1) 4F (74/7/2) 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 = -53.9403393245 Virial Ratio = -2.0000000816 Kinetic Energy = 53.9403349250 Potential Energy = -107.8806742495 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 8815.5225401 1322.5323404 300.9778346 85.0745890 27.4795684 Expnt.= 9.7097542 3.5573564 Coeff.= .0007192 .0055482 .0282561 .1071809 .2913883 Coeff.= .4600398 .2578449 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 7.2381441 .7784136 .3110914 .1339044 Coeff.= -.0922205 .4969767 .5035130 .0823919 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 107.2144746 25.2687117 7.9034121 2.8453449 1.1093488 Expnt.= .4451656 .1778956 Coeff.= .0017232 .0131852 .0588302 .1835266 .3689481 Coeff.= .4232031 .1690560 CGTF# 4: Type = 3d Primitives = 2 Expnt.= .0402089 .0112924 Coeff.= .3417789 .7799820 * SCF Results S Symmetry 1S 2S Orbital Energy = -16.1719866 -1.3496033 CGTF# 1 .9986242 .2571320 CGTF# 2 .0055762 -1.0311818 P Symmetry 2P Orbital Energy = -.9980457 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0555775 CGTF# 4 1.0000000 ------------------------------------------------------------------ Oxygen [He]2s(2)2p(3)3d(1) 5D (74/7/2) 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 = -74.4235104152 Virial Ratio = -2.0000001677 Kinetic Energy = 74.4234979348 Potential Energy = -148.8470083500 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 11517.0962963 1727.8033029 393.1989545 111.1457674 35.9220178 Expnt.= 12.7082048 4.6618722 Coeff.= .0007227 .0055757 .0284083 .1079125 .2938999 Coeff.= .4607104 .2533947 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 9.8494420 1.0584978 .4191910 .1797512 Coeff.= -.0903957 .4829093 .5058522 .0960872 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 140.4693273 33.1249937 10.3985898 3.7599936 1.4642070 Expnt.= .5826326 .2292856 Coeff.= .0017985 .0138646 .0621367 .1900147 .3704615 Coeff.= .4164730 .1701025 CGTF# 4: Type = 3d Primitives = 2 Expnt.= .0382856 .0109716 Coeff.= .3481799 .7720895 * SCF Results S Symmetry 1S 2S Orbital Energy = -21.2345788 -1.6889028 CGTF# 1 .9985399 .2606996 CGTF# 2 .0058435 -1.0319942 P Symmetry 2P Orbital Energy = -1.2160238 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0552243 CGTF# 4 1.0000000 ------------------------------------------------------------------- Fluorine [He]2s(2)2p(4)3d(1) 4F (74/7/2) 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 = -98.8811338838 Virial Ratio = -1.9999998499 Kinetic Energy = 98.8811487217 Potential Energy = -197.7622826055 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 14598.4432826 2190.0971080 498.4135949 140.8976539 45.5623188 Expnt.= 16.1343977 5.9264676 Coeff.= .0007243 .0055878 .0284795 .1083166 .2955171 Coeff.= .4611324 .2505349 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 12.8704653 1.3856941 .5447769 .2314583 Coeff.= -.0894466 .4756342 .5057463 .1052396 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 172.0442178 40.5767827 12.7642233 4.6293507 1.7915474 Expnt.= .6992401 .2679874 Coeff.= .0019549 .0151047 .0676720 .2005813 .3715612 Coeff.= .4074850 .1724076 CGTF# 4: Type = 3d Primitives = 2 Expnt.= .0372155 .0107891 Coeff.= .3521440 .7672763 * SCF Results S Symmetry 1S 2S Orbital Energy = -27.0299356 -2.0834219 CGTF# 1 .9984641 .2643154 CGTF# 2 .0060691 -1.0328390 P Symmetry 2P Orbital Energy = -1.3338810 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0550190 CGTF# 4 1.0000000 ------------------------------------------------------------------------- Neon [He]2s(2)2p(5)3d(1) 3F (74/7/2) 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 = -127.8659849137 Virial Ratio = -1.9999999653 Kinetic Energy = 127.8659893453 Potential Energy = -255.7319742590 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 18036.3290367 2705.8529865 615.7807601 174.0829747 56.3173472 Expnt.= 19.9561780 7.3359859 Coeff.= .0007259 .0056006 .0285531 .1087003 .2969297 Coeff.= .4615050 .2480448 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 16.2899323 1.7548185 .6856601 .2884618 Coeff.= -.0886358 .4700674 .5057200 .1122771 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 208.6511910 49.2211642 15.5131990 5.6365896 2.1729147 Expnt.= .8381841 .3152851 Coeff.= .0020664 .0160122 .0716775 .2078895 .3729797 Coeff.= .4011535 .1725863 CGTF# 4: Type = 3d Primitives = 2 Expnt.= .0377073 .0109002 Coeff.= .3524338 .7674637 * SCF Results S Symmetry 1S 2S Orbital Energy = -33.5000213 -2.5067699 CGTF# 1 .9984061 .2669927 CGTF# 2 .0062401 -1.0334703 P Symmetry 2P Orbital Energy = -1.4957403 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0552631 CGTF# 4 1.0000000