RUBIDIUM K(2)L(8)M(18)4S(2)4P(6)5S(1), 2S (84333/843/8) Nuclear Charge = 37.00 Symmetry Species S P D Number of CGTFs 5 3 1 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 0 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 K000 = -1.00000000000000d+00 ### Total Energy = -2938.3284162557 Virial Ratio = -1.9999999369 Kinetic Energy = 2938.3286017106 Potential Energy = -5876.6570179664 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Exponents = 610194.9462714 91468.0297203 20815.7009413 5891.7543123 1918.4674490 Exponents = 688.6162422 268.0721603 106.8078955 Cntr.Coeff.= 0.0002415 0.0018730 0.0097421 0.0396280 0.1291964 Cntr.Coeff.= 0.3069631 0.4340219 0.2238393 CGTF# 2: Type = 1s Primitives = 4 Exponents = 698.6707783 215.8151405 34.2748262 14.3099530 Cntr.Coeff.= -0.0246980 -0.1215110 0.5937412 0.4976177 CGTF# 3: Type = 1s Primitives = 3 Exponents = 24.1825844 4.1900013 1.8566095 Cntr.Coeff.= -0.2455700 0.7505859 0.3881871 CGTF# 4: Type = 1s Primitives = 3 Exponents = 2.8430952 0.5248761 0.2165986 Cntr.Coeff.= -0.2515198 0.7385168 0.4117156 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.1905703 0.0332720 0.0146546 Cntr.Coeff.= -0.1570213 0.6968247 0.4075009 CGTF# 6: Type = 2p Primitives = 8 Exponents = 10431.3057103 2471.7561025 801.3339104 304.6900332 127.9471588 Exponents = 56.9044385 26.5613060 12.1096476 Cntr.Coeff.= 0.0003860 0.0033621 0.0183515 0.0722768 0.2046646 Cntr.Coeff.= 0.3764779 0.3723897 0.1342391 CGTF# 7: Type = 2p Primitives = 4 Exponents = 65.1818569 10.0648261 4.3617005 1.8468296 Cntr.Coeff.= -0.0196200 0.2987803 0.5559603 0.2439124 CGTF# 8: Type = 2p Primitives = 3 Exponents = 0.8462487 0.3441962 0.1371144 Cntr.Coeff.= 0.3900078 0.5320322 0.1821196 CGTF# 9: Type = 3d Primitives = 8 Exponents = 498.2248234 149.6737261 57.4867349 24.6154536 11.1643121 Exponents = 5.1058855 2.3001527 0.9461495 Cntr.Coeff.= 0.0013000 0.0113767 0.0535100 0.1618011 0.3135601 Cntr.Coeff.= 0.3895645 0.2765431 0.0719192 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -551.4507367 -75.0458979 -12.1317977 -1.5231264 -0.1377805 CGTF# 1 0.9979779 -0.3283114 -0.1322990 -0.0448668 0.0090583 CGTF# 2 0.0065706 1.0431405 0.5067878 0.1725256 -0.0378725 CGTF# 3 -0.0010769 0.0183705 -1.1009302 -0.4799775 0.0926940 CGTF# 4 0.0002835 -0.0022758 -0.0070081 1.0875522 -0.3188254 CGTF# 5 -0.0000517 0.0003780 0.0004871 0.0041383 1.0417581 P Symmetry 2P 3P 4P Orbital Energy = -67.9057628 -9.4870198 -0.8097754 CGTF# 6 0.9972312 0.4304092 0.1296635 CGTF# 7 0.0070734 -1.0838003 -0.4321210 CGTF# 8 -0.0004726 -0.0067670 1.0745933 D Symmetry 3D Orbital Energy = -4.7319091 CGTF# 9 1.0000000 ======================================================================================= STRONTIUM K(2)L(8)M(18)4S(2)4P(6)5S(2), 1S (84333/843/8) Nuclear Charge = 38.00 Symmetry Species S P D Number of CGTFs 5 3 1 Number of Closed Shells 5 3 1 Number of Open Shells 0 0 0 Open Shell Occupation Numbers 0 0 0 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 ### Total Energy = -3131.5151275972 Virial Ratio = -1.9999999297 Kinetic Energy = 3131.5153478229 Potential Energy = -6263.0304754201 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 8 Exponents = 645613.1101292 96780.5532424 22025.5105923 6234.3630713 2030.0687760 Exponents = 728.7791802 283.7825011 113.0956311 Cntr.Coeff.= 0.0002407 0.0018662 0.0097070 0.0394909 0.1288154 Cntr.Coeff.= 0.3062790 0.4340784 0.2249214 CGTF# 2: Type = 1s Primitives = 4 Exponents = 736.9492212 227.7938776 36.3786641 15.2366239 Cntr.Coeff.= -0.0248208 -0.1219151 0.5919030 0.4996055 CGTF# 3: Type = 1s Primitives = 3 Exponents = 25.7003147 4.4876695 2.0098166 Cntr.Coeff.= -0.2483973 0.7568428 0.3831344 CGTF# 4: Type = 1s Primitives = 3 Exponents = 3.1170886 0.6047817 0.2628736 Cntr.Coeff.= -0.2686588 0.7602546 0.3984822 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.3149394 0.0523457 0.0216131 Cntr.Coeff.= -0.1775804 0.6899692 0.4240168 CGTF# 6: Type = 2p Primitives = 8 Exponents = 11119.3605387 2635.2956128 854.4023608 324.9537669 136.5287393 Exponents = 60.7827397 28.4128703 12.9741259 Cntr.Coeff.= 0.0003808 0.0033174 0.0181313 0.0715428 0.2032352 Cntr.Coeff.= 0.3751456 0.3736504 0.1361782 CGTF# 7: Type = 2p Primitives = 4 Exponents = 69.1367435 10.8048499 4.7310511 2.0253997 Cntr.Coeff.= -0.0198946 0.2970733 0.5562903 0.2431580 CGTF# 8: Type = 2p Primitives = 3 Exponents = 0.9600290 0.4017452 0.1620715 Cntr.Coeff.= 0.4147146 0.5321341 0.1470540 CGTF# 9: Type = 3d Primitives = 8 Exponents = 551.1934850 165.6734516 63.7492948 27.3736309 12.4682462 Exponents = 5.7416038 2.6129856 1.0936807 Cntr.Coeff.= 0.0012197 0.0107571 0.0512383 0.1571392 0.3099991 Cntr.Coeff.= 0.3910856 0.2794639 0.0724156 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -583.6810135 -80.3872841 -13.4736578 -1.8964177 -0.1783706 CGTF# 1 0.9979476 -0.3291619 -0.1338426 -0.0478163 -0.0119522 CGTF# 2 0.0066551 1.0431223 0.5119376 0.1840432 0.0488035 CGTF# 3 -0.0011147 0.0188794 -1.1025472 -0.5100309 -0.1254785 CGTF# 4 0.0003138 -0.0024909 -0.0074074 1.0983000 0.3848417 CGTF# 5 -0.0000691 0.0004905 0.0005343 0.0033802 -1.0594718 P Symmetry 2P 3P 4P Orbital Energy = -72.9956368 -10.6993703 -1.0978822 CGTF# 6 0.9971263 0.4356509 0.1410769 CGTF# 7 0.0072748 -1.0855160 -0.4707980 CGTF# 8 -0.0005175 -0.0070437 1.0878967 D Symmetry 3D Orbital Energy = -5.6940902 CGTF# 9 1.0000000