ALUMINUM [Ne]3s(2)3d(1) 2D (743/7/1) Nuclear Charge = 13.00 Symmetry Species S P D Number of CGTFs 3 1 1 Number of Closed Shells 3 1 0 Number of Open Shells 0 0 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 = -241.7181536898 Virial Ratio = -1.9999998675 Kinetic Energy = 241.7181857178 Potential Energy = -483.4363394076 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 31593.5425898 4739.5690876 1078.6070104 304.9903391 98.9779288 Expnt.= 35.1596206 12.8394682 Coeff.= .0007019 .0054179 .0276676 .1059046 .2886777 Coeff.= .4656655 .2549412 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 81.7417668 24.5291548 3.1385132 1.1105028 Coeff.= -.0188700 -.0978591 .5542878 .5320229 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.2940333 .1737127 .0723945 Coeff.= -.1627742 .7174403 .3791616 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 405.8713050 95.9652844 30.5095894 11.2081193 4.3901932 Expnt.= 1.7415187 .6699548 Coeff.= .0019006 .0151063 .0697126 .2075661 .3817543 Coeff.= .4031936 .1490137 CGTF# 5: Type = 3d Primitives = 1 Expnt.= .0154208 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.7038483 -5.1110038 -.5466502 CGTF# 1 .9981367 -.2699461 .0640964 CGTF# 2 .0072598 1.0310497 -.3061889 CGTF# 3 -.0008368 .0108600 1.0400447 P Symmetry 2P Orbital Energy = -3.4166078 CGTF# 4 1.0000000 D Symmetry 3D Orbital Energy = -.0520938 CGTF# 5 1.0000000 --------------------------------------------------------------------- Silicon [Ne]3s(2)3p(1)3d(1) 3F (743/74/1) Nuclear Charge = 14.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 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 = -288.6156752197 Virial Ratio = -1.9999999334 Kinetic Energy = 288.6156944501 Potential Energy = -577.2313696699 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 37068.9127643 5560.8960231 1265.5113287 357.8610523 116.2066274 Expnt.= 41.3098747 15.0986119 Coeff.= .0006930 .0053500 .0273354 .1048073 .2865397 Coeff.= .4655170 .2583114 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 94.3542751 28.5119406 3.7686573 1.3718051 Coeff.= -.0197861 -.1002798 .5560341 .5299199 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.7381539 .2410595 .0989465 Coeff.= -.1753478 .7127270 .3907986 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 539.4173509 127.6781582 40.7614969 15.0714710 5.9855510 Expnt.= 2.4280283 .9683728 Coeff.= .0015839 .0127907 .0604745 .1876226 .3651538 Coeff.= .4146269 .1761739 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .4870110 .2064651 .0925280 .0312765 Coeff.= .2491896 .5104379 .3209079 .0298820 CGTF# 6: Type = 3d Primitives = 1 Expnt.= .0162313 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -69.0636354 -6.4039722 -.7304767 CGTF# 1 .9980196 -.2765641 .0723658 CGTF# 2 .0075442 1.0323126 -.3309579 CGTF# 3 -.0009363 .0114516 1.0465703 P Symmetry 2P 3P Orbital Energy = -4.5015927 -.4775817 CGTF# 4 .9986054 .2603932 CGTF# 5 .0055852 -1.0319816 D Symmetry 3D Orbital Energy = -.0521954 CGTF# 6 1.0000000 ---------------------------------------------------------------------- Phosphorus[Ne]3s(2)3p(2)3d(1) 4F (743/74/1) Nuclear Charge = 15.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 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 = -340.3915670332 Virial Ratio = -2.0000001375 Kinetic Energy = 340.3915202308 Potential Energy = -680.7830872640 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 42985.1319197 6448.2931477 1467.4298791 414.9710065 134.8154396 Expnt.= 47.9544569 17.5425639 Coeff.= .0006854 .0052919 .0270517 .1038714 .2847266 Coeff.= .4653690 .2611807 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 108.1943984 32.8513803 4.4515227 1.6558680 Coeff.= -.0205203 -.1024263 .5591614 .5267488 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.2207296 .3155880 .1280687 Coeff.= -.1849011 .7089603 .3998599 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 657.1278140 155.5898869 49.7687500 18.4597769 7.3759826 Expnt.= 3.0248380 1.2211052 Coeff.= .0014904 .0121269 .0580064 .1829309 .3633752 Coeff.= .4182725 .1763911 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .6603359 .2836837 .1294629 .0550273 Coeff.= .2514951 .4939111 .3253304 .0385061 CGTF# 6: Type = 3d Primitives = 1 Expnt.= .0164160 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -80.2692369 -7.8057291 -.9252093 CGTF# 1 .9979210 -.2822007 .0789971 CGTF# 2 .0077722 1.0334182 -.3492186 CGTF# 3 -.0010155 .0120113 1.0516004 P Symmetry 2P 3P Orbital Energy = -5.6938281 -.6114517 CGTF# 4 .9984189 .2833396 CGTF# 5 .0058497 -1.0378282 D Symmetry 3D Orbital Energy = -.0528422 CGTF# 6 1.0000000 ----------------------------------------------------------------------- Sulfur [Ne]3s(2)3p(3)3d(1) 5D (743/74/1) Nuclear Charge = 16.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 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-07 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 = -397.2125703042 Virial Ratio = -2.0000003943 Kinetic Energy = 397.2124136799 Potential Energy = -794.4249839840 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 49333.2282221 7400.4683287 1684.1338016 476.2792447 154.7986486 Expnt.= 55.0943638 20.1721158 Coeff.= .0006790 .0052427 .0268098 .1030696 .2831634 Coeff.= .4652048 .2636685 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 123.1997430 37.5396791 5.1873964 1.9624715 Coeff.= -.0211203 -.1043174 .5630164 .5230298 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.7430735 .3976705 .1598679 Coeff.= -.1921836 .7059583 .4070605 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 784.5411690 185.8455596 59.5504068 22.1459777 8.8915189 Expnt.= 3.6789247 1.4985518 Coeff.= .0014200 .0116180 .0560893 .1792767 .3621333 Coeff.= .4210021 .1764378 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .8526093 .3687796 .1697780 .0775752 Coeff.= .2545258 .4858565 .3227453 .0469921 CGTF# 6: Type = 3d Primitives = 1 Expnt.= .0154845 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -92.3241909 -9.3211926 -1.1343209 CGTF# 1 .9978368 -.2870650 .0844825 CGTF# 2 .0079590 1.0343811 -.3638425 CGTF# 3 -.0010817 .0125488 1.0557516 P Symmetry 2P 3P Orbital Energy = -6.9980081 -.7558279 CGTF# 4 .9983963 .3007624 CGTF# 5 .0056099 -1.0426993 D Symmetry 3D Orbital Energy = -.0521101 CGTF# 6 1.0000000 ----------------------------------------------------------------------- Chlorine [Ne]3s(2)3p(4)3d(1) 4F (743/74/1) Nuclear Charge = 17.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 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 = -459.0855859828 Virial Ratio = -1.9999999756 Kinetic Energy = 459.0855972072 Potential Energy = -918.1711831900 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 56128.1545873 8419.7376807 1916.1023141 541.9019764 176.1907487 Expnt.= 62.7405467 22.9911491 Coeff.= .0006732 .0051988 .0265941 .1023540 .2817627 Coeff.= .4650388 .2659059 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 139.3206803 42.5675280 5.9793220 2.2933497 Coeff.= -.0216269 -.1060115 .5668780 .5194035 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.3097290 .4890197 .1943913 Coeff.= -.1984525 .7060185 .4109839 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 925.0064328 219.1312861 70.2951276 26.1942914 10.5578039 Expnt.= 4.3993198 1.8022179 Coeff.= .0013570 .0111638 .0543705 .1759066 .3608550 Coeff.= .4236152 .1769813 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.0870552 .4672499 .2128524 .0982750 Coeff.= .2510476 .4666660 .3360592 .0649378 CGTF# 6: Type = 3d Primitives = 1 Expnt.= .0149580 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -105.2522130 -10.9712204 -1.3659059 CGTF# 1 .9977623 -.2913420 -.0893404 CGTF# 2 .0081208 1.0352198 .3769581 CGTF# 3 -.0011404 .0130687 -1.0595825 P Symmetry 2P 3P Orbital Energy = -8.4346721 -.8344141 CGTF# 4 .9980981 .3138638 CGTF# 5 .0064023 -1.0462645 D Symmetry 3D Orbital Energy = -.0516732 CGTF# 6 1.0000000 ---------------------------------------------------------------------- ARGON [Ne]3s(2)3p(5)3d(1) 3F (743/74/1) Nuclear Charge = 18.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 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 = -526.3097530979 Virial Ratio = -2.0000005179 Kinetic Energy = 526.3094805229 Potential Energy = -1052.6192336208 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 63342.8360410 9502.1591508 2162.4760867 611.6084791 198.9201998 Expnt.= 70.8702202 25.9923171 Coeff.= .0006684 .0051620 .0264128 .1017522 .2805773 Coeff.= .4648689 .2678076 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 156.5682652 47.9394058 6.8247379 2.6465901 Coeff.= -.0220497 -.1075105 .5709039 .5156716 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.9188729 .5879828 .2316441 Coeff.= -.2032339 .7056898 .4144658 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 1071.1606660 253.7920713 81.5068721 30.4424571 12.3191553 Expnt.= 5.1693223 2.1295594 Coeff.= .0013162 .0108700 .0532619 .1736884 .3601285 Coeff.= .4249526 .1769193 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.3338330 .5720618 .2582773 .1182045 Coeff.= .2520143 .4592429 .3392725 .0728426 CGTF# 6: Type = 3d Primitives = 1 Expnt.= .0153098 Coeff.= 1.0000000 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -119.0235656 -12.7301564 -1.6058306 CGTF# 1 .9976991 -.2950999 -.0934691 CGTF# 2 .0082519 1.0359628 .3880764 CGTF# 3 -.0011905 .0135472 -1.0628978 P Symmetry 2P 3P Orbital Energy = -9.9782304 -.9398669 CGTF# 4 .9978023 .3255502 CGTF# 5 .0071602 -1.0495433 D Symmetry 3D Orbital Energy = -.0521528 CGTF# 6 1.0000000