RUBIDIUM K(2)L(8)M(18)4S(2)4P(6)5S(1), 2S (63333/633/6) 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 = -2938.0471872050 Virial Ratio = -1.9999999317 Kinetic Energy = 2938.0473877440 Potential Energy = -5876.0945749490 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 127011.9527243 19070.3869717 4339.02594491225.5219312 399.7902655 Expnt.= 138.2079015 Coeff.= .0017000 .0130344 .0648015 .2270302 .4656043 Coeff.= .3690699 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 265.6895008 32.1143618 13.4071422 Coeff.= -.1117774 .6399686 .4356130 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 24.1885676 4.1683531 1.8426672 Coeff.= -.2440019 .7573409 .3806366 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.8397755 .5232456 .2159511 Coeff.= -.2504708 .7390530 .4106247 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .1892317 .0331775 .0146182 Coeff.= -.1577353 .6966976 .4081281 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 3424.1407029 811.2732630 260.9427590 97.9433103 39.4039746 Expnt.= 15.7161445 Coeff.= .0026666 .0218540 .1040919 .2999719 .4882832 Coeff.= .2620199 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 76.8069182 8.0418317 2.8329512 Coeff.= -.0223513 .5070771 .5743841 CGTF# 8: Type = 2p Primitives = 3 Expnt.= .9166578 .3761381 .1473439 Coeff.= .3282775 .5594653 .2172917 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 205.6121030 61.0678357 22.4916048 9.0189681 3.6247816 Expnt.= 1.3655329 Coeff.= .0082317 .0584821 .2079216 .4029939 .4264688 Coeff.= .1722413 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -551.3883278 -75.0096934 -12.1180452 -1.5193588 -.1374964 CGTF# 1 -.9949045 -.3489335 -.1423248 -.0482232 .0097753 CGTF# 2 -.0158676 1.0485749 .5110434 .1737444 -.0380246 CGTF# 3 .0033755 .0146897 -1.1033237 -.4807614 .0926763 CGTF# 4 -.0009326 -.0016575 -.0067403 1.0876336 -.3180315 CGTF# 5 .0001709 .0002697 .0004367 .0040853 1.0415592 P Symmetry 2P 3P 4P Orbital Energy = -67.8982304 -9.4725044 -.8071811 CGTF# 6 .9948032 .4179057 .1249363 CGTF# 7 .0136290 -1.0689111 -.4281873 CGTF# 8 -.0010493 -.0294219 1.0661597 D Symmetry 3D Orbital Energy = -4.7228762 CGTF# 9 1.0000000 ========================================================================================== STRONTIUM K(2)L(8)M(18)4S(2)4P(6)5S(2), 1S (63333/633/6) 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 = -3131.2232327744 Virial Ratio = -1.9999999562 Kinetic Energy = 3131.2233698781 Potential Energy = -6262.4466026525 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 134320.2508093 20167.6706498 4588.70645431296.0929813 422.9131836 Expnt.= 146.2380221 Coeff.= .0016949 .0129959 .0646246 .2265617 .4652110 Coeff.= .3700289 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 280.7380246 34.0388583 14.2532151 Coeff.= -.1120821 .6394994 .4360786 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 25.7101737 4.4617431 1.9916348 Coeff.= -.2467688 .7647728 .3743727 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.1145149 .6028388 .2620013 Coeff.= -.2675742 .7615293 .3965975 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .3123798 .0522870 .0215911 Coeff.= -.1772676 .6890861 .4251698 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 3652.0126169 865.2993149 278.3996329 104.5691281 42.1066484 Expnt.= 16.8295155 Coeff.= .0026294 .0215795 .1030498 .2982386 .4882150 Coeff.= .2644938 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 81.1187530 8.6702215 3.1006213 Coeff.= -.0223400 .5044189 .5750813 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.0385189 .4374061 .1749252 Coeff.= .3500832 .5657909 .1793289 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 225.9544973 67.2107510 24.8325420 10.0100288 4.0607351 Expnt.= 1.5518687 Coeff.= .0078763 .0566460 .2041301 .4017293 .4285708 Coeff.= .1714572 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -583.6158860 -80.3500265 -13.4600810 -1.8928536 -.1780918 CGTF# 1 .9948386 -.3498119 .1439889 -.0514213 .0128868 CGTF# 2 .0160440 1.0486527 -.5162881 .1854370 -.0491165 CGTF# 3 -.0034888 .0149895 1.1050832 -.5110676 .1254001 CGTF# 4 .0010312 -.0018004 .0070748 1.0984635 -.3851903 CGTF# 5 -.0002290 .0003463 -.0004695 .0033298 1.0595979 P Symmetry 2P 3P 4P Orbital Energy = -72.9886573 -10.6858742 -1.0953869 CGTF# 6 .9945379 .4236767 .1362389 CGTF# 7 .0141687 -1.0695217 -.4663749 CGTF# 8 -.0011618 -.0311273 1.0782631 D Symmetry 3D Orbital Energy = -5.6857940 CGTF# 9 1.0000000