YTTRIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(1), 2D (74333/743/74) Nuclear Charge = 39.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 1 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 = -3331.6131854783 Virial Ratio = -2.0000000936 Kinetic Energy = 3331.6128735823 Potential Energy = -6663.2260590606 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Exponents = 322188.8035649 48326.7067938 10997.7723551 3111.3454923 1015.1528957 Exponents = 363.2874065 134.6584537 Cntr.Coeff.= 0.0006120 0.0047299 0.0242808 0.0945241 0.2658885 Cntr.Coeff.= 0.4626085 0.2911259 CGTF# 2: Type = 1s Primitives = 4 Exponents = 762.5799286 237.5855750 38.9119898 16.3469968 Cntr.Coeff.= -0.0256735 -0.1222769 0.5810406 0.5113418 CGTF# 3: Type = 1s Primitives = 3 Exponents = 27.2605995 4.7963012 2.1676480 Cntr.Coeff.= -0.2512917 0.7628226 0.3784748 CGTF# 4: Type = 1s Primitives = 3 Exponents = 3.4131273 0.6839585 0.2991104 Cntr.Coeff.= -0.2819911 0.7748506 0.3922455 CGTF# 5: Type = 1s Primitives = 3 Exponents = 0.3883181 0.0611955 0.0247602 Cntr.Coeff.= -0.1775584 0.6865787 0.4256700 CGTF# 6: Type = 2p Primitives = 7 Exponents = 6916.2108054 1639.4395475 530.1843166 200.7141607 83.5975227 Exponents = 36.7068060 15.8365417 Cntr.Coeff.= 0.0009556 0.0081535 0.0424590 0.1512895 0.3425793 Cntr.Coeff.= 0.4378998 0.1960384 CGTF# 7: Type = 2p Primitives = 4 Exponents = 73.7272884 11.4614039 5.0615704 2.1956213 Cntr.Coeff.= -0.0201279 0.3025374 0.5538708 0.2381796 CGTF# 8: Type = 2p Primitives = 3 Exponents = 1.0788958 0.4566197 0.1841443 Cntr.Coeff.= 0.4299993 0.5253011 0.1355571 CGTF# 9: Type = 3d Primitives = 7 Exponents = 405.6295357 121.7377270 46.2224106 19.5161373 8.5781320 Exponents = 3.7683791 1.5602247 Cntr.Coeff.= 0.0027089 0.0223559 0.0965454 0.2544191 0.4020969 Cntr.Coeff.= 0.3629283 0.1243054 CGTF#10: Type = 3d Primitives = 4 Exponents = 2.0378452 0.7294143 0.2579768 0.0843563 Cntr.Coeff.= 0.1015048 0.3574197 0.4994251 0.3077230 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -616.7268015 -85.8050639 -14.7565168 -2.1677782 -0.1958027 CGTF# 1 0.9968800 -0.3298456 0.1352877 -0.0499637 0.0128933 CGTF# 2 0.0101490 1.0418942 -0.5160920 0.1929034 -0.0524410 CGTF# 3 -0.0019385 0.0199789 1.1038253 -0.5298915 0.1359131 CGTF# 4 0.0005802 -0.0027545 0.0076088 1.1054813 -0.3959760 CGTF# 5 -0.0001310 0.0005487 -0.0005171 0.0036151 1.0619762 P Symmetry 2P 3P 4P Orbital Energy = -78.1625452 -11.8527018 -1.3002697 CGTF# 6 -0.9957069 0.4397980 0.1489282 CGTF# 7 -0.0108398 -1.0857854 -0.4978061 CGTF# 8 0.0010077 -0.0070665 1.0979507 D Symmetry 3D 4D Orbital Energy = -6.5981767 -0.2495469 CGTF# 9 0.9992416 0.2144913 CGTF#10 0.0036439 -1.0219966 ===================================================================================== ZIRCONIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(2), 3F (74333/743/74) Nuclear Charge = 40.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 1 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 2 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 = -8.00000000000000D-01 K222 = -1.06122448979592D-01 K224 = 3.67346938775510D-02 ### Total Energy = -3538.9203745920 Virial Ratio = -1.9999999244 Kinetic Energy = 3538.9206422273 Potential Energy = -7077.8410168193 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 339772.6394303 50964.679328911598.21197703281.23359211070.6628940 Expnt.= 383.1659955 142.0511587 Coeff.= .0006103 .0047165 .0242138 .0942920 .2654028 Coeff.= .4625315 .2919062 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 802.5680074 250.1527381 41.1521757 17.3321190 Coeff.= -.0257713 -.1226434 .5797026 .5128194 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 28.8755830 5.1068012 2.3220741 Coeff.= -.2539155 .7714839 .3710418 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.7226833 .7649098 .3343483 Coeff.= -.2918332 .7831883 .3906070 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .4487990 .0680088 .0270510 Coeff.= -.1713609 .6777771 .4311732 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 7342.1574164 1740.4163199 562.8977156 213.1542160 88.8404032 Expnt.= 39.0415220 16.8664227 Coeff.= .0009448 .0080675 .0420773 .1503066 .3414010 Coeff.= .4384726 .1975859 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 78.0119646 12.2328873 5.4482188 2.3835713 Coeff.= -.0203821 .3020489 .5541877 .2366493 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.2042360 .5128987 .2072697 Coeff.= .4394347 .5194286 .1304755 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 445.0816449 133.6313598 50.8454949 21.5340446 9.5153462 Expnt.= 4.2120403 1.7644763 Coeff.= .0025633 .0213578 .0933515 .2496691 .4009623 Coeff.= .3667604 .1256575 CGTF#10: Type = 3d Primitives = 4 Expnt.= 2.4737717 .9083237 .3321984 .1120919 Coeff.= .0989872 .3675914 .5005644 .2821829 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -650.6812721 -91.3715180 -16.0524556 -2.4179367 -.2068859 CGTF# 1 .9968475 -.3306038 .1366867 -.0518043 .0133598 CGTF# 2 .0102361 1.0419275 -.5205256 .2005268 -.0544957 CGTF# 3 -.0019792 .0202863 1.1054567 -.5469307 .1406266 CGTF# 4 .0006046 -.0028403 .0075730 1.1118683 -.3993393 CGTF# 5 -.0001355 .0005562 -.0004668 .0036876 1.0623467 P Symmetry 2P 3P 4P Orbital Energy = -83.4765099 -13.0181634 -1.4865385 CGTF# 6 .9955821 -.4444715 .1556640 CGTF# 7 .0110668 1.0874193 -.5203880 CGTF# 8 -.0010575 .0072035 1.1064419 D Symmetry 3D 4D Orbital Energy = -7.5144534 -.3361730 CGTF# 9 .9990377 .2441653 CGTF#10 .0040865 -1.0284339 =========================================================================================== NIOBIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(4), 6D (74333/743/74) Nuclear Charge = 41.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 4 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 K022 = -2.00000000000000D-01 K220 = -3.00000000000000D-01 K222 = -5.00000000000000D-02 K224 = -5.00000000000000D-02 ### Total Energy = -3753.5181364331 Virial Ratio = -1.9999999664 Kinetic Energy = 3753.5182626423 Potential Energy = -7507.0363990753 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 357699.0464981 53652.908049512209.95650833454.34746841127.2556233 Expnt.= 403.4592803 149.6114868 Coeff.= .0006089 .0047060 .0241616 .0941102 .2650127 Coeff.= .4624487 .2925359 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 843.8024014 263.1002620 43.4411235 18.3367654 Coeff.= -.0258540 -.1229821 .5787912 .5138586 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 30.5389579 5.4219678 2.4747598 Coeff.= -.2564029 .7813500 .3623798 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.0503478 .8413491 .3576215 Coeff.= -.2977093 .7891646 .3897596 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .4915064 .0705776 .0282293 Coeff.= -.1551646 .6753521 .4247525 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 7770.9879573 1842.0828271 595.8771933 225.7253483 94.1498123 Expnt.= 41.4120146 17.9144584 Coeff.= .0009369 .0080039 .0417931 .1495684 .3405021 Coeff.= .4388437 .1987381 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 82.4519703 13.0226338 5.8434798 2.5754896 Coeff.= -.0206311 .3020652 .5546063 .2346986 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.3346061 .5660108 .2266390 Coeff.= .4419310 .5130783 .1372190 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 479.5828992 144.0438879 54.8830404 23.2896180 10.3214381 Expnt.= 4.5865548 1.9303389 Coeff.= .0025068 .0210056 .0924809 .2491701 .4027274 Coeff.= .3673348 .1211455 CGTF#10: Type = 3d Primitives = 4 Expnt.= 2.6300383 .9631699 .3417860 .1096827 Coeff.= .1111555 .3797450 .4857327 .2941093 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -685.4182544 -96.9674667 -17.2433131 -2.5350075 -.2145385 CGTF# 1 .9968201 -.3313183 .1380061 -.0530914 .0132526 CGTF# 2 .0103072 1.0420021 -.5246076 .2063102 -.0548808 CGTF# 3 -.0020090 .0204699 1.1070766 -.5572909 .1378432 CGTF# 4 .0006194 -.0028748 .0074208 1.1170646 -.3965132 CGTF# 5 -.0001366 .0005479 -.0004450 -.0003924 1.0625846 P Symmetry 2P 3P 4P Orbital Energy = -88.8200956 -14.0787142 -1.5547847 CGTF# 6 .9954879 -.4488752 -.1600755 CGTF# 7 .0112172 1.0890190 .5347683 CGTF# 8 -.0010880 .0073454 -1.1118851 D Symmetry 3D 4D Orbital Energy = -8.3268451 -.2989768 CGTF# 9 .9991534 .2441051 CGTF#10 .0035929 -1.0285339 ============================================================================================ MOLYBDENUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(5), 7S (74333/743/74) Nuclear Charge = 42.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 5 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 K022 = -2.00000000000000D-01 K220 = -2.00000000000000D-01 K222 = -5.71428571428571D-02 K224 = -5.71428571428571D-02 ### Total Energy = -3975.4658023066 Virial Ratio = -1.9999999666 Kinetic Energy = 3975.4659350465 Potential Energy = -7950.9317373531 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 376188.2918800 56426.599831612841.19507213632.94679801185.6232177 Expnt.= 424.3694286 157.3934703 Coeff.= .0006074 .0046943 .0241035 .0939087 .2645883 Coeff.= .4623756 .2932182 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 885.9424764 276.3432506 45.8042036 19.3785665 Coeff.= -.0259388 -.1233148 .5776403 .5151338 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 32.2475058 5.7525568 2.6344994 Coeff.= -.2587970 .7899576 .3550280 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.3843430 .9259160 .3924589 Coeff.= -.3038739 .7925882 .3908450 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .5590559 .0767247 .0300835 Coeff.= -.1507421 .6632650 .4345951 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 8225.1339161 1949.7338483 630.7511378 238.9814154 99.7337064 Expnt.= 43.8962835 19.0102365 Coeff.= .0009268 .0079230 .0414323 .1486398 .3394114 Coeff.= .4394133 .2001712 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 87.0103057 13.8373152 6.2548788 2.7751403 Coeff.= -.0208656 .3020872 .5547487 .2331676 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.4718883 .6261021 .2511465 Coeff.= .4458886 .5097352 .1361301 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 520.7024301 156.4615807 59.7168546 25.4033609 11.3044118 Expnt.= 5.0507345 2.1405167 Coeff.= .0024011 .0202651 .0900901 .2455813 .4019579 Coeff.= .3705467 .1216798 CGTF#10: Type = 3d Primitives = 4 Expnt.= 3.0164582 1.1221002 .4057409 .1319768 Coeff.= .1119634 .3881706 .4841791 .2776996 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -721.1751478 -102.8428495 -18.5804886 -2.7602091 -.2215761 CGTF# 1 .9967910 -.3320106 -.1392741 .0545544 .0135447 CGTF# 2 .0103844 1.0420520 .5286749 -.2123055 -.0560232 CGTF# 3 -.0020436 .0207017 -1.1086388 .5707365 .1411230 CGTF# 4 .0006376 -.0029297 -.0073452 -1.1223964 -.3949239 CGTF# 5 -.0001392 .0005467 .0003959 .0008156 1.0616817 P Symmetry 2P 3P 4P Orbital Energy = -94.4408720 -15.2836284 -1.7212230 CGTF# 6 .9953836 -.4530619 -.1652593 CGTF# 7 .0113968 1.0905118 .5518758 CGTF# 8 -.0011276 .0075107 -1.1185634 D Symmetry 3D 4D Orbital Energy = -9.2815899 -.3560225 CGTF# 9 .9990927 .2634505 CGTF#10 .0035819 -1.0332374 ============================================================================================= TECHNETIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(5), 6S (74333/743/74) Nuclear Charge = 43.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 1 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 5 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 = -2.00000000000000D-01 K222 = -5.71428571428571D-02 K224 = -5.71428571428571D-02 ### Total Energy = -4204.7020561704 Virial Ratio = -1.9999999571 Kinetic Energy = 4204.7022366137 Potential Energy = -8409.4042927841 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 395174.3686534 59273.862481613489.19708963816.34684221245.5857292 Expnt.= 445.8527981 165.3875662 Coeff.= .0006059 .0046828 .0240462 .0937079 .2641584 Coeff.= .4622986 .2939101 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 928.9778578 289.8762571 48.2437652 20.4591418 Coeff.= -.0260253 -.1236430 .5762364 .5166592 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 34.0009490 6.0995043 2.8027457 Coeff.= -.2610674 .7971262 .3491389 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.7236400 1.0212585 .4431000 Coeff.= -.3100318 .7935048 .3938465 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6031273 .0852685 .0325830 Coeff.= -.1478087 .6505237 .4494575 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 8693.7709851 2060.7933173 666.7470723 252.6772898 105.5114713 Expnt.= 46.4703788 20.1480200 Coeff.= .0009170 .0078446 .0410782 .1477087 .3382695 Coeff.= .4399697 .2016650 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 91.6814467 14.6789162 6.6845230 2.9842913 Coeff.= -.0210844 .3019948 .5545615 .2321894 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.6171682 .6956007 .2833684 Coeff.= .4518408 .5091664 .1265006 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 570.2895712 171.4325586 65.5575049 27.9658360 12.5077167 Expnt.= 5.6287616 2.4085148 Coeff.= .0022477 .0191426 .0861791 .2388150 .3984467 Coeff.= .3762772 .1275830 CGTF#10: Type = 3d Primitives = 4 Expnt.= 3.6297400 1.3876551 .5286192 .1840434 Coeff.= .1035903 .3898092 .4922218 .2464498 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -758.0156406 -109.0626192 -20.1285843 -3.1503994 -.2306725 CGTF# 1 .9967610 -.3326846 -.1404901 .0562700 .0138877 CGTF# 2 .0104648 1.0420762 .5327623 -.2185205 -.0576303 CGTF# 3 -.0020825 .0209880 -1.1101568 .5886935 .1444818 CGTF# 4 .0006597 -.0030097 -.0073328 -1.1281564 -.3995495 CGTF# 5 -.0001399 .0005466 .0003323 -.0037348 1.0610371 P Symmetry 2P 3P 4P Orbital Energy = -100.4036552 -16.6975070 -2.0397148 CGTF# 6 .9952702 -.4570629 -.1715429 CGTF# 7 .0116028 1.0919056 .5729291 CGTF# 8 -.0011769 .0076947 -1.1270729 D Symmetry 3D 4D Orbital Energy = -10.4428810 -.5428398 CGTF# 9 .9987583 .2969800 CGTF#10 .0043877 -1.0419674 ========================================================================================== RUTHENIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(7), 5F (74333/743/74) Nuclear Charge = 44.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 7 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 K022 = -8.57142857142857D-02 K220 = -8.57142857142857D-02 K222 = -1.44939608496460D-02 K224 = -2.83215326947105D-03 ### Total Energy = -4441.4466448520 Virial Ratio = -1.9999999039 Kinetic Energy = 4441.4470717070 Potential Energy = -8882.8937165590 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 414397.8908361 62157.439385014145.40348434002.08121531306.3465841 Expnt.= 467.6651233 173.5253708 Coeff.= .0006049 .0046751 .0240080 .0935729 .2638561 Coeff.= .4622156 .2944006 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 973.4483146 303.8419209 50.7143530 21.5471935 Coeff.= -.0260909 -.1239344 .5756008 .5174013 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 35.8047991 6.4467343 2.9640838 Coeff.= -.2632655 .8062359 .3412625 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.0890242 1.1011099 .4642222 Coeff.= -.3127572 .8004956 .3897623 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6345237 .0819723 .0312328 Coeff.= -.1227564 .6295218 .4584842 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 9168.0091849 2173.1793225 703.1502236 266.5284812 111.3569427 Expnt.= 49.0774617 21.3009167 Coeff.= .0009091 .0077818 .0408001 .1469890 .3374006 Coeff.= .4403675 .2027930 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 96.5240100 15.5346321 7.1182849 3.1952455 Coeff.= -.0213047 .3025598 .5546030 .2304584 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.7650683 .7550354 .3036139 Coeff.= .4511959 .5057971 .1336515 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 605.5319328 182.0769526 69.6849247 29.7637060 13.3323209 Expnt.= 6.0068160 2.5699258 Coeff.= .0022380 .0191174 .0864132 .2401722 .4012197 Coeff.= .3756280 .1213146 CGTF#10: Type = 3d Primitives = 4 Expnt.= 3.7150436 1.4116395 .5158814 .1668970 Coeff.= .1210014 .4041647 .4745721 .2602881 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -795.4834110 -115.1498669 -21.4088141 -3.2535474 -.2209537 CGTF# 1 .9967384 -.3333103 -.1416353 .0571569 .0131120 CGTF# 2 .0105218 1.0421755 .5363572 -.2226560 -.0554212 CGTF# 3 -.0021034 .0210656 -1.1116715 .5951678 .1344224 CGTF# 4 .0006643 -.0029970 -.0071430 -1.1311273 -.3811210 CGTF# 5 -.0001325 .0005068 .0002818 -.0022329 1.0561059 P Symmetry 2P 3P 4P Orbital Energy = -106.2354159 -17.8449504 -2.0980597 CGTF# 6 .9951946 -.4608208 -.1746554 CGTF# 7 .0117139 1.0932776 .5827173 CGTF# 8 -.0012000 .0079072 -1.1309158 D Symmetry 3D 4D Orbital Energy = -11.3399288 -.4100551 CGTF# 9 .9988264 .2924383 CGTF#10 .0042059 -1.0407481 ========================================================================================= RHODIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(8), 4F (74333/743/74) Nuclear Charge = 45.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 1 Number of Open Shells 1 0 1 Open Shell Occupation Numbers 1 0 8 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 K022 = -5.00000000000000D-02 K220 = -5.00000000000000D-02 K222 = -6.63265306122449D-03 K224 = 2.29591836734694D-03 ### Total Energy = -4685.7841413147 Virial Ratio = -1.9999999993 Kinetic Energy = 4685.7841446285 Potential Energy = -9371.5682859432 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 434258.1127947 65136.319494714823.45124324193.96634141369.0686749 Expnt.= 490.1422406 181.8961560 Coeff.= .0006036 .0046653 .0239591 .0934028 .2634970 Coeff.= .4621497 .2949786 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1018.7981680 318.0909384 53.2638442 22.6754860 Coeff.= -.0261604 -.1242259 .5746448 .5184635 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 37.6534920 6.8106785 3.1345466 Coeff.= -.2653604 .8137201 .3350217 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.4600644 1.1919702 .5008791 Coeff.= -.3158709 .8031871 .3896236 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6561955 .0839262 .0316255 Coeff.= -.1103830 .6137934 .4704728 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 9656.5290669 2289.0159806 740.7236466 280.8361650 117.3972785 Expnt.= 51.7718149 22.4936989 Coeff.= .0009014 .0077194 .0405170 .1462464 .3364933 Coeff.= .4407862 .2039707 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 101.4805441 16.4162276 7.5690533 3.4147943 Coeff.= -.0215105 .3030119 .5543802 .2291984 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.9208290 .8234008 .3315936 Coeff.= .4522366 .5044460 .1337165 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 649.8305090 195.4655747 74.9034392 32.0532373 14.4018711 Expnt.= 6.5130115 2.7968713 Coeff.= .0021701 .0186320 .0848287 .2377454 .4007066 Coeff.= .3779651 .1212942 CGTF#10: Type = 3d Primitives = 4 Expnt.= 4.0841311 1.5659916 .5757449 .1868201 Coeff.= .1242466 .4093935 .4709964 .2531291 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -834.0079514 -121.5542113 -22.8741061 -3.4999638 -.2200587 CGTF# 1 .9967133 -.3339201 -.1427335 .0583084 .0127778 CGTF# 2 .0105875 1.0422414 .5399541 -.2271813 -.0546654 CGTF# 3 -.0021309 .0212162 -1.1131133 .6059785 .1298286 CGTF# 4 .0006755 -.0030208 -.0070525 -1.1352394 -.3726470 CGTF# 5 -.0001284 .0004857 .0002410 -.0030802 1.0532708 P Symmetry 2P 3P 4P Orbital Energy = -112.3819080 -19.1754416 -2.2876616 CGTF# 6 .9951124 -.4644034 -.1787387 CGTF# 7 .0118458 1.0945646 .5959939 CGTF# 8 -.0012314 .0081162 -1.1363382 D Symmetry 3D 4D Orbital Energy = -12.4175698 -.4471543 CGTF# 9 .9986863 .3045539 CGTF#10 .0045361 -1.0440818 ============================================================================================ PALLADIUM K(2)L(8)M(18)4S(2)4P(6)5S(0)4D(10), 1S (7433/743/74) Nuclear Charge = 46.00 Symmetry Species S P D Number of CGTFs 4 3 2 Number of Closed Shells 4 3 2 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 = -4937.8151881573 Virial Ratio = -2.0000000084 Kinetic Energy = 4937.8151464354 Potential Energy = -9875.6303345927 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 454415.1326114 68159.792639215511.49688584388.62836701432.6761356 Expnt.= 512.9516301 190.3999149 Coeff.= .0006027 .0046581 .0239237 .0932823 .2632468 Coeff.= .4621009 .2953757 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1065.6950102 332.7978827 55.8363759 23.8017705 Coeff.= -.0262042 -.1244804 .5745552 .5186554 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 39.5524009 7.1758098 3.2950204 Coeff.= -.2674691 .8232417 .3267763 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.8708534 1.2605148 .5057457 Coeff.= -.3169633 .8263328 .3681161 CGTF# 5: Type = 2p Primitives = 7 Expnt.= 10149.8118935 2405.9109804 778.6071169 295.2633694 123.4944269 Expnt.= 54.4983594 23.7038887 Coeff.= .0008953 .0076713 .0403046 .1457014 .3358193 Coeff.= .4410439 .2048281 CGTF# 6: Type = 2p Primitives = 4 Expnt.= 106.5815773 17.3170683 8.0288591 3.6383941 Coeff.= -.0217140 .3037559 .5542260 .2276791 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 2.0789324 .8854882 .3495316 Coeff.= .4520111 .5025662 .1390223 CGTF# 8: Type = 3d Primitives = 7 Expnt.= 686.2934545 206.4845588 79.1764157 33.9153483 15.2551103 Expnt.= 6.9002710 2.9602878 Coeff.= .0021698 .0186722 .0852802 .2394732 .4036741 Coeff.= .3768915 .1150368 CGTF# 9: Type = 3d Primitives = 4 Expnt.= 4.2204577 1.6023754 .5702067 .1727863 Coeff.= .1387094 .4202723 .4582807 .2635446 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -873.2799850 -127.9536339 -24.1999133 -3.5796334 CGTF# 1 .9966981 -.3344928 .1437911 .0590169 CGTF# 2 .0106210 1.0424275 -.5431800 -.2309968 CGTF# 3 -.0021319 .0210677 1.1146552 .6100801 CGTF# 4 .0006366 -.0028185 .0066333 -1.1377090 P Symmetry 2P 3P 4P Orbital Energy = -118.5235725 -20.3665457 -2.3229933 CGTF# 5 .9950545 -.4678027 -.1813757 CGTF# 6 .0119189 1.0958260 .6041298 CGTF# 7 -.0012487 .0083255 -1.1395712 D Symmetry 3D 4D Orbital Energy = -13.3562387 -.3295857 CGTF# 8 .9990964 .3004345 CGTF# 9 .0031536 -1.0432855 =========================================================================================== SILVER K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(10), 2S (74333/743/74) Nuclear Charge = 47.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 4 3 2 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 = -5197.5911589780 Virial Ratio = -2.0000000539 Kinetic Energy = 5197.5908786190 Potential Energy = -10395.1820375970 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 475385.2472327 71304.833885416227.26933664591.18021041498.9138295 Expnt.= 536.6809971 199.2327593 Coeff.= .0006012 .0046470 .0238682 .0930872 .2628272 Coeff.= .4620207 .2960589 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1112.6906266 347.5953902 58.5491678 25.0189410 Coeff.= -.0262875 -.1247728 .5728924 .5204119 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 41.4911452 7.5727549 3.4875791 Coeff.= -.2693101 .8273131 .3238725 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.2394366 1.3806703 .5764028 Coeff.= -.3205370 .8067899 .3899798 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6772652 .0867205 .0321498 Coeff.= -.0930719 .5893074 .4901407 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 10656.1731169 2526.0278788 817.6131031 310.1556790 129.8072111 Expnt.= 57.3279532 24.9628491 Coeff.= .0008894 .0076235 .0400843 .1451012 .3350027 Coeff.= .4413179 .2058647 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 111.7823758 18.2466812 8.5088307 3.8727742 Coeff.= -.0218967 .3041949 .5537390 .2268577 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.2506434 .9680961 .3909786 Coeff.= .4524123 .5026254 .1352099 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 744.6534744 224.1100519 86.0642362 36.9503948 16.6909743 Expnt.= 7.5952949 3.2803088 Coeff.= .0020408 .0176924 .0816971 .2327816 .3994009 Coeff.= .3829400 .1219513 CGTF#10: Type = 3d Primitives = 4 Expnt.= 4.8545503 1.8905373 .7030023 .2301769 Coeff.= .1295340 .4171013 .4649787 .2413950 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -913.8011660 -134.8680286 -25.9115295 -3.9969739 -.2183505 CGTF# 1 .9966659 -.3350678 -.1447828 .0603700 .0120403 CGTF# 2 .0107112 1.0423804 .5466823 -.2352755 -.0524738 CGTF# 3 -.0021814 .0214648 -1.1158434 .6251485 .1206931 CGTF# 4 .0006943 -.0030535 -.0068974 -1.1428520 -.3510616 CGTF# 5 -.0001196 .0004441 .0001858 -.0039295 1.0468390 P Symmetry 2P 3P 4P Orbital Energy = -125.1768112 -21.9406701 -2.6728311 CGTF# 6 .9949752 -.4710440 -.1859824 CGTF# 7 .0120503 1.0969720 .6193440 CGTF# 8 -.0012844 .0085425 -1.1460123 D Symmetry 3D 4D Orbital Energy = -14.6739582 -.5338315 CGTF# 9 .9988452 .3237904 CGTF#10 .0037658 -1.0500084 ============================================================================================= CADMIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10), 1S (74333/743/74) Nuclear Charge = 48.00 Symmetry Species S P D Number of CGTFs 5 3 2 Number of Closed Shells 5 3 2 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 = -5465.0229811055 Virial Ratio = -1.9999999674 Kinetic Energy = 5465.0231595268 Potential Energy = -10930.0461406323 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 496798.3727433 74515.985758716958.09096094798.03657131566.5662605 Expnt.= 560.9160566 208.2517186 Coeff.= .0005999 .0046367 .0238168 .0929059 .2624372 Coeff.= .4619503 .2966892 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 1160.8555969 362.7538614 61.3178101 26.2583121 Coeff.= -.0263601 -.1250503 .5714888 .5219098 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 43.4780087 7.9793968 3.6810714 Coeff.= -.2711597 .8318531 .3205318 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.6340130 1.4974962 .6415530 Coeff.= -.3240563 .8005880 .3984549 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .8438728 .1135255 .0411937 Coeff.= -.1211760 .6159503 .4765966 CGTF# 6: Type = 2p Primitives = 7 Expnt.= 11187.6074595 2651.8957500 858.4445632 325.7336529 136.3954724 Expnt.= 60.2676957 26.2666205 Coeff.= .0008821 .0075650 .0398129 .1443567 .3340741 Coeff.= .4417580 .2070595 CGTF# 7: Type = 2p Primitives = 4 Expnt.= 117.1124750 19.1986656 9.0028519 4.1148724 Coeff.= -.0220702 .3047392 .5530998 .2261422 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.4274097 1.0534019 .4310554 Coeff.= .4547147 .5034892 .1288073 CGTF# 9: Type = 3d Primitives = 7 Expnt.= 802.2855197 241.5238869 92.8678954 39.9491826 18.1097112 Expnt.= 8.2840893 3.6007404 Coeff.= .0019424 .0169414 .0789490 .2276290 .3960976 Coeff.= .3872345 .1272401 CGTF#10: Type = 3d Primitives = 4 Expnt.= 5.4608275 2.1675617 .8326292 .2867822 Coeff.= .1242483 .4163867 .4689187 .2243411 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -955.2807372 -141.9973161 -27.7034811 -4.4472713 -.2637539 CGTF# 1 .9966375 -.3356224 -.1457498 .0617711 .0141050 CGTF# 2 .0107888 1.0423800 .5500078 -.2399850 -.0597982 CGTF# 3 -.0022211 .0217487 -1.1170735 .6403636 .1447516 CGTF# 4 .0007240 -.0031654 -.0069613 -1.1492876 -.3910305 CGTF# 5 -.0001403 .0005126 .0001856 -.0037769 1.0569872 P Symmetry 2P 3P 4P Orbital Energy = -132.0433350 -23.5937008 -3.0507466 CGTF# 6 .9948913 -.4741558 -.1906894 CGTF# 7 .0121949 1.0980821 .6350144 CGTF# 8 -.0013221 .0087168 -1.1528014 D Symmetry 3D 4D Orbital Energy = -16.0689530 -.7612267 CGTF# 9 .9986080 .3441339 CGTF#10 .0042978 -1.0562327