ALUMINUM [Ne]3s(2)3d(1) 2D (743/7/2) 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 = -241.7224032048 Virial Ratio = -2.0000000276 Kinetic Energy = 241.7223965287 Potential Energy = -483.4447997336 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 31593.9351695 4739.5855808 1078.6074790 304.9903792 98.9779504 Expnt.= 35.1596375 12.8394261 Coeff.= .0007019 .0054179 .0276676 .1059045 .2886775 Coeff.= .4656655 .2549417 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 81.7463058 24.5301808 3.1383192 1.1103767 Coeff.= -.0188687 -.0978606 .5543411 .5319723 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.2948597 .1734368 .0714300 Coeff.= -.1625069 .7195177 .3776205 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 405.8753640 95.9667598 30.5098432 11.2080839 4.3901430 Expnt.= 1.7415009 .6699879 Coeff.= .0019006 .0151062 .0697135 .2075722 .3817630 Coeff.= .4031911 .1489932 CGTF# 5: Type = 3d Primitives = 2 Expnt.= .0497994 .0126076 Coeff.= .3135670 .8151474 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.6928255 -5.0998560 -.5354164 CGTF# 1 .9981370 -.2699411 .0640157 CGTF# 2 .0072586 1.0310601 -.3057041 CGTF# 3 -.0008356 .0108340 1.0399222 P Symmetry 2P Orbital Energy = -3.4055029 CGTF# 4 1.0000000 D Symmetry 3D Orbital Energy = -.0563551 CGTF# 5 1.000000 ======================================================================================== Silicon [Ne]3s(2)3p(1)3d(1) 3F (743/74/2) 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 = -288.6234900363 Virial Ratio = -2.0000000033 Kinetic Energy = 288.6234890793 Potential Energy = -577.2469791156 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 37069.7907690 5560.9657863 1265.5291564 357.8667142 116.2075622 Expnt.= 41.3096939 15.0984903 Coeff.= .0006930 .0053499 .0273349 .1048058 .2865415 Coeff.= .4655231 .2583053 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 94.3663160 28.5140788 3.7686730 1.3718701 Coeff.= -.0197851 -.1002933 .5560644 .5298890 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.7417334 .2405359 .0964499 Coeff.= -.1750063 .7176374 .3870503 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 539.2686950 127.6211112 40.7337438 15.0559933 5.9756749 Expnt.= 2.4219137 .9648253 Coeff.= .0015849 .0128021 .0605493 .1879194 .3657581 Coeff.= .4147536 .1751506 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .4858103 .2047666 .0901795 .0295999 Coeff.= .2448168 .4974536 .3314739 .0496947 CGTF# 6: Type = 3d Primitives = 2 Expnt.= .1186008 .0208441 Coeff.= .2919026 .8712227 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -69.0297462 -6.3689292 -.6925212 CGTF# 1 .9980201 -.2765655 .0722647 CGTF# 2 .0075419 1.0323381 -.3301521 CGTF# 3 -.0009339 .0113923 1.0463563 P Symmetry 2P 3P Orbital Energy = -4.4666196 -.4448014 CGTF# 4 .9987016 .2546136 CGTF# 5 .0053095 -1.0306332 D Symmetry 3D Orbital Energy = -.0606358 CGTF# 6 1.0000000 ======================================================================== Phosphorus[Ne]3s(2)3p(2)3d(1) 4F (743/74/2) 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 = -340.3982202146 Virial Ratio = -2.0000003688 Kinetic Energy = 340.3980946863 Potential Energy = -680.7963149009 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 42981.4283021 6447.6673968 1467.3305071 414.9606745 134.8145271 Expnt.= 47.9544241 17.5427020 Coeff.= .0006855 .0052925 .0270530 .1038716 .2847264 Coeff.= .4653672 .2611799 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 108.1967767 32.8519900 4.4516519 1.6560021 Coeff.= -.0205214 -.1024340 .5591577 .5267513 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.2230155 .3150404 .1261996 Coeff.= -.1847801 .7132420 .3962291 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 658.4946673 155.9166190 49.8699934 18.4928343 7.3859765 Expnt.= 3.0269525 1.2210730 Coeff.= .0014852 .0120867 .0578497 .1826558 .3633515 Coeff.= .4186813 .1764953 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .6588099 .2808456 .1246967 .0464563 Coeff.= .2518997 .4979509 .3276355 .0368042 CGTF# 6: Type = 3d Primitives = 2 Expnt.= .1160316 .0197422 Coeff.= .2675989 .8880043 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -80.2396356 -7.7752719 -.8925209 CGTF# 1 .9979211 -.2822036 .0789622 CGTF# 2 .0077717 1.0334313 -.3488743 CGTF# 3 -.0010145 .0119821 1.0515055 P Symmetry 2P 3P Orbital Energy = -5.6634151 -.5808590 CGTF# 4 .9984514 .2814588 CGTF# 5 .0057643 -1.0373481 D Symmetry 3D Orbital Energy = -.0596965 CGTF# 6 1.0000000 ===================================================================== Sulfur [Ne]3s(2)3p(3)3d(1) 5D (743/74/2) 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 = -397.2172821053 Virial Ratio = -2.0000000981 Kinetic Energy = 397.2172431202 Potential Energy = -794.4345252255 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 49333.1279934 7400.4697935 1684.1359590 476.2801336 154.7986230 Expnt.= 55.0944165 20.1721981 Coeff.= .0006790 .0052427 .0268097 .1030696 .2831639 Coeff.= .4652038 .2636690 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 123.2043449 37.5402826 5.1874559 1.9625426 Coeff.= -.0211197 -.1043209 .5630080 .5230370 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.7440301 .3972346 .1590917 Coeff.= -.1921641 .7081981 .4049832 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 787.3650918 186.4777126 59.7401911 22.2126879 8.9171937 Expnt.= 3.6880613 1.5013537 Coeff.= .0014114 .0115566 .0558465 .1787177 .3616525 Coeff.= .4215544 .1772176 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .8520856 .3676149 .1676699 .0733347 Coeff.= .2549133 .4883697 .3231550 .0450399 CGTF# 6: Type = 3d Primitives = 2 Expnt.= .0666979 .0144230 Coeff.= .2743423 .8603269 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -92.3083834 -9.3051456 -1.1175533 CGTF# 1 .9978368 -.2870649 .0844834 CGTF# 2 .0079590 1.0343834 -.3637751 CGTF# 3 -.0010815 .0125437 1.0557321 P Symmetry 2P 3P Orbital Energy = -6.9819710 -.7392954 CGTF# 4 .9983924 .3004449 CGTF# 5 .0056294 -1.0426038 D Symmetry 3D Orbital Energy = -.0568436 CGTF# 6 1.0000000 ======================================================================= Chlorine [Ne]3s(2)3p(4)3d(1) 4F (743/74/2) 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 = -459.0895084418 Virial Ratio = -1.9999999721 Kinetic Energy = 459.0895212287 Potential Energy = -918.1790296705 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 56128.2451586 8419.7497107 1916.1033213 541.9020034 176.1907455 Expnt.= 62.7405467 22.9911624 Coeff.= .0006732 .0051988 .0265941 .1023540 .2817628 Coeff.= .4650388 .2659058 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 139.3198097 42.5675681 5.9793246 2.2933682 Coeff.= -.0216272 -.1060120 .5668782 .5194029 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.3101502 .4887831 .1940565 Coeff.= -.1984436 .7069082 .4101402 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 925.1716040 219.1643175 70.3024969 26.1960020 10.5580456 Expnt.= 4.3992410 1.8021342 Coeff.= .0013566 .0111615 .0543647 .1759017 .3608692 Coeff.= .4236294 .1769673 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.0866464 .4663870 .2115052 .0959154 Coeff.= .2513615 .4682414 .3366268 .0629604 CGTF# 6: Type = 3d Primitives = 2 Expnt.= .0477638 .0122020 Coeff.= .3078211 .8181230 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -105.2417284 -10.9606544 -1.3550923 CGTF# 1 .9977623 -.2913419 -.0893418 CGTF# 2 .0081207 1.0352205 .3769368 CGTF# 3 -.0011404 .0130672 -1.0595761 P Symmetry 2P 3P Orbital Energy = -8.4241099 -.8236237 CGTF# 4 .9980999 .3137937 CGTF# 5 .0063975 -1.0462452 D Symmetry 3D Orbital Energy = -.0555992 CGTF# 6 1.0000000 ======================================================================== ARGON [Ne]3s(2)3p(5)3d(1) 3F (743/74/2) 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 = -526.3137420093 Virial Ratio = -1.9999999212 Kinetic Energy = 526.3137834968 Potential Energy = -1052.6275255062 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 63344.0384429 9502.3695686 2162.4845521 611.6088658 198.9216424 Expnt.= 70.8707766 25.9924750 Coeff.= .0006684 .0051619 .0264130 .1017516 .2805746 Coeff.= .4648694 .2678102 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 156.5691121 47.9394347 6.8247644 2.6466229 Coeff.= -.0220499 -.1075114 .5708995 .5156757 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.9192089 .5877984 .2314021 Coeff.= -.2032273 .7062573 .4139235 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 1072.5237051 254.0816250 81.5703518 30.4517576 12.3204376 Expnt.= 5.1703982 2.1303385 Coeff.= .0013132 .0108517 .0532267 .1737000 .3601167 Coeff.= .4248920 .1770292 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.3343066 .5722786 .2581480 .1172381 Coeff.= .2517915 .4592868 .3398207 .0727645 CGTF# 6: Type = 3d Primitives = 2 Expnt.= .0468392 .0122257 Coeff.= .3172827 .8084792 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -119.0134548 -12.7199935 -1.5954733 CGTF# 1 .9976990 -.2950994 -.0934707 CGTF# 2 .0082522 1.0359627 .3880673 CGTF# 3 -.0011906 .0135470 -1.0628949 P Symmetry 2P 3P Orbital Energy = -9.9680696 -.9295743 CGTF# 4 .9978000 .3255148 CGTF# 5 .0071686 -1.0495300 D Symmetry 3D Orbital Energy = -.0561438 CGTF# 6 1.0000000