ALUMINUM [Ne]3s(2)3d(1) 2D (743/7/4) 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 = -241.7238740819 Virial Ratio = -1.9999999645 Kinetic Energy = 241.7238826633 Potential Energy = -483.4477567452 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 31594.9512882 4739.7552612 1078.6396787 304.9983979 98.9801642 Expnt.= 35.1601805 12.8394987 Coeff.= .0007019 .0054176 .0276668 .1059016 .2886738 Coeff.= .4656681 .2549470 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 81.7538697 24.5315716 3.1380917 1.1102348 Coeff.= -.0188666 -.0978622 .5544055 .5319103 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.2954698 .1732501 .0710780 Coeff.= -.1622144 .7187806 .3784392 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 405.8103568 95.9514896 30.5052635 11.2065726 4.3896215 Expnt.= 1.7412950 .6698770 Coeff.= .0019012 .0151101 .0697278 .2075980 .3817795 Coeff.= .4031807 .1489437 CGTF# 5: Type = 3d Primitives = 4 Expnt.= .3971239 .0885347 .0255429 .0091346 Coeff.= .0310684 .1442421 .5029285 .5277278 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.6881242 -5.0950165 -.5309453 CGTF# 1 .9981373 -.2699358 .0639362 CGTF# 2 .0072576 1.0310679 -.3052511 CGTF# 3 -.0008344 .0108159 1.0398064 P Symmetry 2P Orbital Energy = -3.4007082 CGTF# 4 1.0000000 D Symmetry 3D Orbital Energy = -.0578403 CGTF# 5 1.0000000 ========================================================================= Silicon [Ne]3s(2)3p(1)3d(1) 3F (743/74/4) 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 = -288.6294977739 Virial Ratio = -1.9999999158 Kinetic Energy = 288.6295220684 Potential Energy = -577.2590198423 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 37069.6326866 5560.9722013 1265.5283342 357.8658002 116.2067944 Expnt.= 41.3092152 15.0982203 Coeff.= .0006930 .0053499 .0273351 .1048063 .2865448 Coeff.= .4655258 .2582992 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 94.3860687 28.5182506 3.7680129 1.3714305 Coeff.= -.0197799 -.1002976 .5562514 .5297087 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.7437061 .2398006 .0950793 Coeff.= -.1742624 .7171081 .3878595 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 538.0538337 127.3495901 40.6503365 15.0249806 5.9629489 Expnt.= 2.4165440 .9624032 Coeff.= .0015910 .0128449 .0607238 .1883352 .3661720 Coeff.= .4145326 .1743756 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .4830712 .2004521 .0852364 .0282064 Coeff.= .2456232 .5074942 .3260575 .0480072 CGTF# 6: Type = 3d Primitives = 4 Expnt.= .8148932 .1950635 .0511770 .0149256 Coeff.= .0480321 .2015544 .4610307 .5786717 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -69.0130456 -6.3513282 -.6758345 CGTF# 1 .9980211 -.2765568 .0720545 CGTF# 2 .0075381 1.0323608 -.3289888 CGTF# 3 -.0009305 .0113454 1.0460380 P Symmetry 2P 3P Orbital Energy = -4.4491734 -.4343158 CGTF# 4 .9987452 .2518198 CGTF# 5 .0051842 -1.0299895 D Symmetry 3D Orbital Energy = -.0672020 CGTF# 6 1.0000000 ========================================================================= Phosphorus[Ne]3s(2)3p(2)3d(1) 4F (743/74/4) 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 = -340.4060240967 Virial Ratio = -2.0000001354 Kinetic Energy = 340.4059780181 Potential Energy = -680.8120021148 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 42983.9922794 6448.1388536 1467.4246680 414.9766493 134.8173820 Expnt.= 47.9551010 17.5427960 Coeff.= .0006854 .0052920 .0270514 .1038694 .2847248 Coeff.= .4653703 .2611826 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 108.2223869 32.8576260 4.4509021 1.6555353 Coeff.= -.0205158 -.1024419 .5593631 .5265506 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.2264061 .3140373 .1239509 Coeff.= -.1839922 .7136659 .3962608 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 657.3968843 155.6552645 49.7852662 18.4604697 7.3721343 Expnt.= 3.0208237 1.2182645 Coeff.= .0014896 .0121204 .0579956 .1830258 .3637804 Coeff.= .4185018 .1757423 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .6572149 .2781658 .1222623 .0458806 Coeff.= .2507443 .4972179 .3273246 .0433830 CGTF# 6: Type = 3d Primitives = 4 Expnt.= 1.0742209 .2523560 .0616328 .0167057 Coeff.= .0531322 .2004812 .4401902 .6178907 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -80.2092586 -7.7431886 -.8605486 CGTF# 1 .9979220 -.2821988 .0787336 CGTF# 2 .0077676 1.0334612 -.3475698 CGTF# 3 -.0010105 .0119226 1.0511329 P Symmetry 2P 3P Orbital Energy = -5.6315444 -.5545336 CGTF# 4 .9985055 .2786023 CGTF# 5 .0056155 -1.0366296 D Symmetry 3D Orbital Energy = -.0681668 CGTF# 6 1.0000000 ======================================================================== Sulfur [Ne]3s(2)3p(3)3d(1) 5D (743/74/4) 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 = -397.2236952520 Virial Ratio = -1.9999999495 Kinetic Energy = 397.2237153257 Potential Energy = -794.4474105777 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 49337.1758317 7401.1273948 1684.2911093 476.3179819 154.8066138 Expnt.= 55.0958529 20.1724847 Coeff.= .0006789 .0052421 .0268069 .1030626 .2831604 Coeff.= .4652123 .2636740 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 123.2203619 37.5442861 5.1869901 1.9622907 Coeff.= -.0211171 -.1043276 .5631399 .5229066 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.7470754 .3963627 .1568340 Coeff.= -.1916784 .7097416 .4038898 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 787.1663889 186.4378952 59.7276540 22.2061871 8.9130390 Expnt.= 3.6854685 1.4998617 Coeff.= .0014121 .0115613 .0558696 .1788127 .3618477 Coeff.= .4215782 .1768992 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .8506043 .3648192 .1637239 .0669814 Coeff.= .2547876 .4897686 .3256698 .0447803 CGTF# 6: Type = 3d Primitives = 4 Expnt.= 1.1585247 .2650322 .0576190 .0151564 Coeff.= .0544011 .1763500 .4095045 .6713170 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -92.2723883 -9.2674049 -1.0788733 CGTF# 1 .9978374 -.2870660 .0843383 CGTF# 2 .0079566 1.0344066 -.3629296 CGTF# 3 -.0010787 .0124986 1.0554836 P Symmetry 2P 3P Orbital Energy = -6.9444071 -.7038403 CGTF# 4 .9984293 .2985833 CGTF# 5 .0055310 -1.0421048 D Symmetry 3D Orbital Energy = -.0635863 CGTF# 6 1.0000000 =========================================================================== Chlorine [Ne]3s(2)3p(4)3d(1) 4F (743/74/4) 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 = -459.0930206865 Virial Ratio = -2.0000001291 Kinetic Energy = 459.0929614014 Potential Energy = -918.1859820878 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 56126.9010252 8419.5667290 1916.0748412 541.8956055 176.1883593 Expnt.= 62.7396862 22.9909410 Coeff.= .0006733 .0051989 .0265944 .1023554 .2817667 Coeff.= .4650395 .2658992 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 139.3247633 42.5689277 5.9791893 2.2933121 Coeff.= -.0216267 -.1060148 .5669191 .5193621 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.3115353 .4882869 .1929220 Coeff.= -.1982843 .7081112 .4091248 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 925.2448632 219.1778426 70.3055285 26.1962747 10.5575705 Expnt.= 4.3986646 1.8017137 Coeff.= .0013565 .0111609 .0543644 .1759133 .3609146 Coeff.= .4236550 .1768915 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.0856748 .4644949 .2084345 .0913368 Coeff.= .2517153 .4705329 .3382990 .0600633 CGTF# 6: Type = 3d Primitives = 4 Expnt.= 1.0969743 .2295563 .0443576 .0124457 Coeff.= .0447292 .1259759 .3988832 .6972816 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -105.2209390 -10.9390718 -1.3328831 CGTF# 1 .9977626 -.2913433 -.0892957 CGTF# 2 .0081195 1.0352291 .3766571 CGTF# 3 -.0011393 .0130513 -1.0594915 P Symmetry 2P 3P Orbital Energy = -8.4026022 -.8022862 CGTF# 4 .9981124 .3132100 CGTF# 5 .0063660 -1.0460824 D Symmetry 3D Orbital Energy = -.0591709 CGTF# 6 1.0000000 ======================================================================== ARGON [Ne]3s(2)3p(5)3d(1) 3F (743/74/4) 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 = -526.3169206441 Virial Ratio = -2.0000000086 Kinetic Energy = 526.3169161385 Potential Energy = -1052.6338367826 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 63363.9634306 9505.0636292 2163.0581751 611.7513753 198.9617239 Expnt.= 70.8823027 25.9954996 Coeff.= .0006682 .0051601 .0264050 .1017284 .2805362 Coeff.= .4648800 .2678694 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 156.5687101 47.9398253 6.8247057 2.6465992 Coeff.= -.0220507 -.1075130 .5709254 .5156504 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.9203329 .5873524 .2304400 Coeff.= -.2031179 .7072154 .4130975 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 1075.2137275 254.7416939 81.7982594 30.5342053 12.3486193 Expnt.= 5.1788459 2.1325179 Coeff.= .0013076 .0108047 .0530066 .1732290 .3598664 Coeff.= .4254129 .1774935 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.3329761 .5699360 .2547231 .1130303 Coeff.= .2523660 .4618704 .3410203 .0693589 CGTF# 6: Type = 3d Primitives = 4 Expnt.= 1.2522235 .2499423 .0457539 .0126805 Coeff.= .0425259 .1144058 .3913268 .7117831 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -118.9939847 -12.6998147 -1.5747155 CGTF# 1 .9976983 -.2951008 -.0934389 CGTF# 2 .0082546 1.0359682 .3878750 CGTF# 3 -.0011904 .0135359 -1.0628355 P Symmetry 2P 3P Orbital Energy = -9.9479574 -.9095636 CGTF# 4 .9978057 .3251172 CGTF# 5 .0071577 -1.0494123 D Symmetry 3D Orbital Energy = -.0593603 CGTF# 6 1.0000000