YTTRIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(1), 2D (53333/533/53) 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 = -3330.8589039496 Virial Ratio = -1.9999999441 Kinetic Energy = 3330.8590900314 Potential Energy = -6661.7179939810 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 58871.2408008 8853.3491382 2013.1703609 569.0168801 176.3299814 Coeff.= .0050495 .0379585 .1742005 .4633462 .4571072 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 297.6369303 36.1006405 15.2567779 Coeff.= -.1124293 .6324819 .4426114 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 27.2789695 4.7673858 2.1455674 Coeff.= -.2497095 .7717897 .3686892 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.4104696 .6822302 .2980069 Coeff.= -.2808074 .7751785 .3913482 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .3836984 .0606752 .0245233 Coeff.= -.1752629 .6863471 .4253187 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 1980.9800431 468.1716646 149.4570495 54.0028576 20.3791672 Coeff.= .0081949 .0625807 .2502339 .5140135 .3389848 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 85.1154085 9.3706978 3.3831212 Coeff.= -.0221518 .4989259 .5792920 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.1632874 .4935994 .1973935 Coeff.= .3668307 .5618456 .1639814 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 157.0100739 45.9274483 16.4977994 6.2456869 2.2963654 Coeff.= .0187015 .1181889 .3453680 .4965608 .2781967 CGTF#10: Type = 3d Primitives = 3 Expnt.= 1.3778878 .4276695 .1239599 Coeff.= .2199180 .5431233 .4721570 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -616.4930583 -85.7502138 -14.7346675 -2.1592729 -.1942115 CGTF# 1 .9924217 -.3493421 .1450315 -.0535673 .0137972 CGTF# 2 .0237911 1.0457751 -.5198415 .1941250 -.0525876 CGTF# 3 -.0058060 .0163614 1.1062705 -.5309663 .1351300 CGTF# 4 .0018060 -.0021401 .0074162 1.1055707 -.3958052 CGTF# 5 -.0004087 .0004191 -.0004849 .0036756 1.0619360 P Symmetry 2P 3P 4P Orbital Energy = -78.1371065 -11.8315750 -1.2934198 CGTF# 6 .9915722 .4286777 .1442547 CGTF# 7 .0218292 -1.0678360 -.4924401 CGTF# 8 -.0023924 -.0322346 1.0873473 D Symmetry 3D 4D Orbital Energy = -6.5796529 -.2477657 CGTF# 9 .9974696 .2091864 CGTF#10 .0127058 -1.0190894 =================================================================================== ZIRCONIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(2), 3F (53333/533/53) 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 = -3538.1310439867 Virial Ratio = -1.9999999801 Kinetic Energy = 3538.1311144846 Potential Energy = -7076.2621584713 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 62053.3485386 9331.8902161 2122.0367236 599.8793354 185.9281925 Coeff.= .0050382 .0378775 .1738983 .4629721 .4577668 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 313.6240587 38.1359661 16.1569838 Coeff.= -.1126991 .6322626 .4428330 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 28.8972305 5.0744336 2.2959810 Coeff.= -.2523007 .7811910 .3604929 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.7208637 .7630941 .3332058 Coeff.= -.2907154 .7837158 .3895074 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .4434491 .0675331 .0268092 Coeff.= -.1687229 .6772658 .4311344 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 2101.7389989 496.7919548 158.6646626 57.3825893 21.6921439 Coeff.= .0081163 .0620879 .2490428 .5134752 .3406960 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 89.7721186 10.0297284 3.6624197 Coeff.= -.0222346 .4983348 .5784759 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.2933467 .5505380 .2203716 Coeff.= .3798036 .5566804 .1548529 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 171.8045420 50.3769917 18.1709653 6.9331158 2.5824201 Coeff.= .0179368 .1148304 .3408524 .4974722 .2809454 CGTF#10: Type = 3d Primitives = 3 Expnt.= 1.6381094 .5262377 .1588279 Coeff.= .2284388 .5510756 .4449244 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -650.4370372 -91.3154533 -16.0309537 -2.4096708 -.2052561 CGTF# 1 -.9923511 -.3501270 .1465324 -.0555705 .0143082 CGTF# 2 -.0239739 1.0458749 -.5243484 .2018841 -.0547219 CGTF# 3 .0059259 .0165249 1.1080060 -.5481520 .1398033 CGTF# 4 -.0018826 -.0021956 .0073513 1.1120013 -.3997612 CGTF# 5 .0004231 .0004225 -.0004352 .0037440 1.0624994 P Symmetry 2P 3P 4P Orbital Energy = -83.4515965 -12.9980370 -1.4798482 CGTF# 6 .9912922 -.4336234 -.1509930 CGTF# 7 .0223561 1.0689171 .5148554 CGTF# 8 -.0025142 .0326856 -1.0953777 D Symmetry 3D 4D Orbital Energy = -7.4969455 -.3323114 CGTF# 9 .9969177 .2360825 CGTF#10 .0137662 -1.0243976 ============================================================================================ NIOBIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(4), 6D (53333/533/53) 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 = -3752.6850161760 Virial Ratio = -2.0000000117 Kinetic Energy = 3752.6849723444 Potential Energy = -7505.3699885203 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 65316.5454107 9822.5556653 2233.6385545 631.5077629 195.7676205 Coeff.= .0050279 .0378036 .1736246 .4626392 .4583568 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 330.0494364 40.2205720 17.0763989 Coeff.= -.1129505 .6322841 .4428213 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 30.5639824 5.3864819 2.4446736 Coeff.= -.2547576 .7916319 .3512334 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.0491813 .8396821 .3563501 Coeff.= -.2966756 .7896483 .3887828 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .4847146 .0696041 .0275329 Coeff.= -.1499505 .6821004 .4169026 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 2225.0850920 526.0259073 168.0722119 60.8363702 23.0327421 Coeff.= .0080488 .0616687 .2480412 .5130513 .3420822 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 94.6448879 10.6978796 3.9440618 Coeff.= -.0223581 .4988525 .5768116 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.4256994 .6015934 .2373747 Coeff.= .3889228 .5487043 .1568387 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 185.8608843 54.5982638 19.7557966 7.5816640 2.8465013 Coeff.= .0174928 .1130622 .3390643 .4986764 .2801448 CGTF#10: Type = 3d Primitives = 3 Expnt.= 1.7627395 .5553959 .1575858 Coeff.= .2450769 .5435928 .4546072 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -685.1604272 -96.9071476 -17.2188982 -2.5232884 -.2106448 CGTF# 1 -.9922885 -.3508711 .1479490 -.0569817 .0141917 CGTF# 2 -.0241325 1.0460063 -.5285068 .2077688 -.0551753 CGTF# 3 .0060169 .0165928 1.1097230 -.5586075 .1365350 CGTF# 4 -.0019310 -.0022117 .0071693 1.1172341 -.3983501 CGTF# 5 .0004269 .0004126 -.0004132 -.0003484 1.0632254 P Symmetry 2P 3P 4P Orbital Energy = -88.7927378 -14.0562269 -1.5446878 CGTF# 6 .9910661 -.4381949 -.1554026 CGTF# 7 .0227511 1.0703316 .5291899 CGTF# 8 -.0025920 .0325214 -1.1007737 D Symmetry 3D 4D Orbital Energy = -8.3069978 -.2909608 CGTF# 9 .9971807 .2345129 CGTF#10 .0126473 -1.0243074 ============================================================================================= MOLYBDENUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(5), 7S (53333/533/53) 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 = -3974.5930211041 Virial Ratio = -1.9999999625 Kinetic Energy = 3974.5931702695 Potential Energy = -7949.1861913735 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 68666.7133211 10326.3469300 2348.2426923 663.9993176 205.8753943 Coeff.= .0050177 .0377305 .1733524 .4623020 .4589503 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 346.8863294 42.3664771 18.0278171 Coeff.= -.1131948 .6321316 .4429757 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 32.2756941 5.7137559 2.6000193 Coeff.= -.2571224 .8007805 .3433211 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.3840373 .9241023 .3910714 Coeff.= -.3028204 .7931432 .3897625 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .5493154 .0760383 .0294528 Coeff.= -.1445630 .6647764 .4322054 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 2352.6837897 556.2686607 177.8048335 64.4106509 24.4229015 Coeff.= .0079811 .0612444 .2470160 .5126002 .3435295 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 99.6121067 11.3917976 4.2387072 Coeff.= -.0224681 .4991699 .5753990 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.5673289 .6613792 .2612651 Coeff.= .3964972 .5446089 .1530147 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 201.6074903 59.3371300 21.5429462 8.3201507 3.1546936 Coeff.= .0168961 .1103952 .3353511 .4991804 .2827456 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.0240591 .6527387 .1892199 Coeff.= .2503035 .5489319 .4370648 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -720.9054329 -102.7802544 -18.5553415 -2.7479193 -.2173569 CGTF# 1 -.9922248 -.3515887 .1493105 -.0585705 .0144925 CGTF# 2 -.0242961 1.0461165 -.5326447 .2138555 -.0563948 CGTF# 3 .0061198 .0166976 1.1113832 -.5721620 .1394345 CGTF# 4 -.0019891 -.0022433 .0070661 1.1226007 -.3978427 CGTF# 5 .0004353 .0004088 -.0003647 -.0007680 1.0626803 P Symmetry 2P 3P 4P Orbital Energy = -94.4130917 -15.2610277 -1.7106244 CGTF# 6 .9908297 -.4425615 -.1605816 CGTF# 7 .0231766 1.0714628 .5461553 CGTF# 8 -.0026856 .0327497 -1.1071884 D Symmetry 3D 4D Orbital Energy = -9.2617345 -.3469818 CGTF# 9 .9968398 .2533701 CGTF#10 .0131600 -1.0284516 ============================================================================================ TECHNETIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(5), 6S (53333/533/53) 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 = -4203.7958570560 Virial Ratio = -1.9999999747 Kinetic Energy = 4203.7959634652 Potential Energy = -8407.5918205212 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 72110.1208825 10844.1253729 2466.0182047 697.3927985 216.2594127 Coeff.= .0050071 .0376550 .1730714 .4619539 .4595670 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 364.1371028 44.5731633 19.0112373 Coeff.= -.1134307 .6318444 .4432567 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 34.0325471 6.0566909 2.7628919 Coeff.= -.2593551 .8085903 .3367702 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.7244740 1.0187460 .4415190 Coeff.= -.3088872 .7946113 .3920681 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .5927872 .0849992 .0323798 Coeff.= -.1441294 .6460378 .4534733 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 2484.5098779 587.5188010 187.8654305 68.1088640 25.8656340 Coeff.= .0079137 .0608177 .2459682 .5121006 .3450479 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 104.6495948 12.1153053 4.5489862 Coeff.= -.0225581 .4990488 .5744371 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.7187646 .7321580 .2946040 Coeff.= .4038818 .5440346 .1419786 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 218.7330495 64.4973975 23.4951082 9.1325316 3.5027210 Coeff.= .0162435 .1073332 .3306308 .4991397 .2871811 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.4185303 .8199745 .2581384 Coeff.= .2449336 .5594115 .4071666 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -757.7363168 -109.0003360 -20.1056003 -3.1410838 -.2285773 CGTF# 1 .9921590 -.3522824 -.1506161 .0604160 .0148847 CGTF# 2 .0244674 1.0462051 .5367976 -.2201715 -.0579611 CGTF# 3 -.0062365 .0168402 -1.1130085 .5902613 .1432714 CGTF# 4 .0020578 -.0022931 -.0070148 -1.1284121 -.4009406 CGTF# 5 -.0004379 .0004078 .0003017 -.0037555 1.0615310 P Symmetry 2P 3P 4P Orbital Energy = -100.3780713 -16.6777755 -2.0320975 CGTF# 6 .9905740 -.4467663 -.1668623 CGTF# 7 .0236543 1.0722580 .5669255 CGTF# 8 -.0028019 .0334303 -1.1151498 D Symmetry 3D 4D Orbital Energy = -10.4260023 -.5361036 CGTF# 9 .9959090 .2868248 CGTF#10 .0151674 -1.0362785 ============================================================================================ RUTHENIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(7), 5F (53333/533/53) 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 = -4440.4870563080 Virial Ratio = -1.9999999861 Kinetic Energy = 4440.4871181055 Potential Energy = -8880.9741744136 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 75623.4037881 11372.4257655 2586.1846213 731.4540301 226.8599059 Coeff.= .0049984 .0375924 .1728397 .4616721 .4600647 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 381.8364547 46.8225732 20.0064167 Coeff.= -.1136477 .6319641 .4431469 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 35.8394632 6.4011629 2.9200397 Coeff.= -.2615356 .8179707 .3286077 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.0910215 1.0985460 .4622453 Coeff.= -.3116590 .8015529 .3880839 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6145349 .0815755 .0307352 Coeff.= -.1156406 .6191046 .4681886 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 2618.3319264 619.2388446 198.0782465 71.8616021 27.3256389 Coeff.= .0078586 .0604746 .2451467 .5117624 .3461607 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 109.9627652 12.8397540 4.8556040 Coeff.= -.0226975 .5003730 .5723060 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.8676558 .7879867 .3118832 Coeff.= .4089933 .5385940 .1456314 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 234.2855634 69.1732249 25.2586779 9.8609764 3.7984826 Coeff.= .0159443 .1061397 .3294515 .4999032 .2867175 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.5395801 .8368690 .2431804 Coeff.= .2640660 .5516184 .4188919 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -795.1877793 -115.0811059 -21.3805185 -3.2386146 -.2159613 CGTF# 1 .9921063 -.3529361 .1518484 -.0613867 .0139793 CGTF# 2 .0245986 1.0463520 -.5404622 .2243773 -.0556229 CGTF# 3 -.0063019 .0168270 1.1146044 -.5966973 .1318296 CGTF# 4 .0020739 -.0022728 .0068097 1.1313618 -.3831230 CGTF# 5 -.0004130 .0003733 -.0002525 .0022278 1.0568642 P Symmetry 2P 3P 4P Orbital Energy = -106.2053461 -17.8204665 -2.0851032 CGTF# 6 .9903957 -.4506169 -.1699512 CGTF# 7 .0239431 1.0736030 .5766348 CGTF# 8 -.0028547 .0331985 -1.1190661 D Symmetry 3D 4D Orbital Energy = -11.3184271 -.3976793 CGTF# 9 .9961798 .2815992 CGTF#10 .0143982 -1.0351159 ============================================================================================ RHODIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(8), 4F (53333/533/53) 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 = -4684.7787909179 Virial Ratio = -1.9999999628 Kinetic Energy = 4684.7789650363 Potential Energy = -9369.5577559541 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 79224.3556491 11913.9223086 2709.3738846 766.3896892 237.7325664 Coeff.= .0049897 .0375299 .1726062 .4613796 .4605751 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 399.9470841 49.1339762 21.0346936 Coeff.= -.1138594 .6319050 .4432073 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 37.6914546 6.7616906 3.0854168 Coeff.= -.2636058 .8258203 .3219852 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.4633258 1.1889699 .4986103 Coeff.= -.3147830 .8044434 .3877089 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6323385 .0834787 .0311480 Coeff.= -.1038926 .6000815 .4835698 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 2756.3081684 651.9486263 208.6127491 75.7353948 28.8364404 Coeff.= .0078033 .0601269 .2443004 .5113828 .3473431 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 115.3553849 13.5921546 5.1765137 Coeff.= -.0228170 .5012767 .5706006 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.0265414 .8546970 .3388165 Coeff.= .4134534 .5358915 .1436912 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 251.4724512 74.3491690 27.2179476 10.6769577 4.1410834 Coeff.= .0155302 .1042577 .3267570 .5000478 .2887816 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.8128758 .9356679 .2732808 Coeff.= .2686968 .5523212 .4117470 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -833.6989929 -121.4823012 -22.8441866 -3.4838020 -.2148872 CGTF# 1 .9920512 -.3535692 -.1530299 .0626310 .0136084 CGTF# 2 .0247384 1.0464722 .5441228 -.2289881 -.0547209 CGTF# 3 -.0063843 .0168674 -1.1161364 .6075146 .1271268 CGTF# 4 .0021087 -.0022799 -.0066932 -1.1354767 -.3731743 CGTF# 5 -.0003993 .0003551 .0002127 -.0030411 1.0535958 P Symmetry 2P 3P 4P Orbital Energy = -112.3507054 -19.1499682 -2.2736421 CGTF# 6 .9902011 -.4543143 -.1740212 CGTF# 7 .0242775 1.0746444 .5897470 CGTF# 8 -.0029278 .0333650 -1.1243174 D Symmetry 3D 4D Orbital Energy = -12.3952300 -.4333351 CGTF# 9 .9958542 .2934465 CGTF#10 .0150373 -1.0380801 ============================================================================================= PALLADIUM K(2)L(8)M(18)4S(2)4P(6)5S(0)4D(10), 1S (5333/533/53) 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 = -4936.7464204753 Virial Ratio = -2.0000000037 Kinetic Energy = 4936.7464023154 Potential Energy = -9873.4928227907 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 82891.9711148 12465.3622548 2834.7934553 801.9484914 248.8016668 Coeff.= .0049827 .0374801 .1724247 .4611578 .4609628 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 418.4981939 51.4880678 22.0706708 Coeff.= -.1140546 .6322376 .4429023 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 39.5936453 7.1248657 3.2430172 Coeff.= -.2657178 .8352867 .3137765 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.8736273 1.2588292 .5042678 Coeff.= -.3163293 .8262739 .3677958 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 2896.9833560 685.2930442 219.3515674 79.6840830 30.3751941 Coeff.= .0077549 .0598266 .2435820 .5110893 .3483018 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 120.9542181 14.3549369 5.4997532 Coeff.= -.0229572 .5028792 .5683459 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 2.1844745 .9121707 .3533495 Coeff.= .4182454 .5321384 .1460762 CGTF# 8: Type = 3d Primitives = 5 Expnt.= 268.7207361 79.5416548 29.1834388 11.4944987 4.4724127 Coeff.= .0152077 .1028420 .3249148 .5005147 .2898429 CGTF# 9: Type = 3d Primitives = 3 Expnt.= 2.9599346 .9628562 .2630105 Coeff.= .2827220 .5484065 .4197473 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -872.9493305 -127.8703613 -24.1594896 -3.5523682 CGTF# 1 .9920144 -.3541743 .1541714 .0634159 CGTF# 2 .0248182 1.0466812 -.5473981 -.2329096 CGTF# 3 -.0063923 .0167000 1.1177012 .6113769 CGTF# 4 .0019905 -.0021250 .0063236 -1.1377992 P Symmetry 2P 3P 4P Orbital Energy = -118.4831013 -20.3311231 -2.2981485 CGTF# 5 .9900479 -.4577781 -.1766236 CGTF# 6 .0245135 1.0759125 .5977787 CGTF# 7 -.0029700 .0331356 -1.1276383 D Symmetry 3D 4D Orbital Energy = -13.3241674 -.3050855 CGTF# 8 .9963684 .2887091 CGTF# 9 .0133450 -1.0372680 ========================================================================================== SILVER K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(10), 2S (53333/533/53) 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 = -5196.4896386233 Virial Ratio = -1.9999999980 Kinetic Energy = 5196.4896489014 Potential Energy = -10392.9792875248 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 86685.3184933 13035.7658785 2964.5497210 838.7467418 260.2509627 Coeff.= .0049729 .0374101 .1721609 .4608283 .4615446 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 437.4422625 53.9228991 23.1691039 Coeff.= -.1142559 .6318367 .4432763 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 41.5362527 7.5166899 3.4275311 Coeff.= -.2675098 .8400290 .3101900 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.2453621 1.3767939 .5735803 Coeff.= -.3195279 .8083183 .3877513 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6546702 .0855962 .0315581 Coeff.= -.0888641 .5755259 .5032774 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 3042.8011687 719.8616846 230.4868965 83.7819516 31.9777290 Coeff.= .0077019 .0594900 .2427515 .5106908 .3494944 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 126.5671417 15.1550312 5.8435664 Coeff.= -.0230574 .5034626 .5670378 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.3606847 .9942839 .3954398 Coeff.= .4204562 .5311253 .1413772 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 287.5337100 85.2128327 31.3373133 12.3992608 4.8671791 Coeff.= .0148019 .1009029 .3218298 .5000270 .2929227 CGTF#10: Type = 3d Primitives = 3 Expnt.= 3.3861916 1.1444249 .3380195 Coeff.= .2758748 .5530895 .4000716 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -913.4647106 -134.7895986 -25.8781682 -3.9783670 -.2130925 CGTF# 1 .9919473 -.3547608 -.1552358 .0648579 .0128034 CGTF# 2 .0250016 1.0467132 .5509676 -.2372521 -.0521811 CGTF# 3 -.0065366 .0169119 -1.1190375 .6266437 .1182023 CGTF# 4 .0021674 -.0022840 -.0064854 -1.1430803 -.3477138 CGTF# 5 -.0003707 .0003205 .0001594 -.0038193 1.0460729 P Symmetry 2P 3P 4P Orbital Energy = -125.1432704 -21.9130414 -2.6567298 CGTF# 6 .9898495 -.4611344 -.1812336 CGTF# 7 .0248673 1.0766461 .6127679 CGTF# 8 -.0030565 .0336332 -1.1337250 D Symmetry 3D 4D Orbital Energy = -14.6498050 -.5172877 CGTF# 9 .9956634 .3122384 CGTF#10 .0148286 -1.0433688 ============================================================================================ CADMIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10), 1S (53333/533/53) 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 = -5463.8842724208 Virial Ratio = -1.9999999762 Kinetic Energy = 5463.8844022686 Potential Energy = -10927.7686746894 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 90560.0852888 13618.4437387 3097.0999000 876.3422404 271.9451834 Coeff.= .0049638 .0373444 .1719144 .4605205 .4620889 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 456.8061558 56.4134990 24.2912901 Coeff.= -.1144500 .6315013 .4435944 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 43.5268705 7.9188438 3.6139894 Coeff.= -.2693059 .8449929 .3064049 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.6404762 1.4926580 .6384192 Coeff.= -.3227047 .8026155 .3955170 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .8227687 .1131062 .0408454 Coeff.= -.1170862 .6075404 .4846273 CGTF# 6: Type = 2p Primitives = 5 Expnt.= 3192.2507284 755.2983102 241.9059062 87.9871557 33.6251073 Coeff.= .0076513 .0591679 .2419513 .5102931 .3506492 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 132.2946324 15.9786845 6.1988544 Coeff.= -.0231540 .5040093 .5658052 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.5397403 1.0772070 .4347541 Coeff.= .4251672 .5311757 .1333095 CGTF# 9: Type = 3d Primitives = 5 Expnt.= 306.6187907 90.9654821 33.5227299 13.3172540 5.2681830 Coeff.= .0144597 .0992810 .3193253 .4997469 .2951177 CGTF#10: Type = 3d Primitives = 3 Expnt.= 3.8094379 1.3255015 .4130848 Coeff.= .2713994 .5574047 .3847496 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -954.9337874 -141.9193239 -27.6726588 -4.4323412 -.2600590 CGTF# 1 .9918872 -.3553290 -.1562723 .0663627 .0150951 CGTF# 2 .0251607 1.0467752 .5543699 -.2419781 -.0600109 CGTF# 3 -.0066548 .0170537 -1.1203892 .6422570 .1429749 CGTF# 4 .0022628 -.0023588 -.0064897 -1.1496787 -.3912234 CGTF# 5 -.0004390 .0003714 .0001561 -.0037091 1.0571678 P Symmetry 2P 3P 4P Orbital Energy = -132.0123554 -23.5693459 -3.0383566 CGTF# 6 .9896519 -.4643659 -.1859355 CGTF# 7 .0252225 1.0773165 .6281239 CGTF# 8 -.0031450 .0341507 -1.1400852 D Symmetry 3D 4D Orbital Energy = -16.0481732 -.7479527 CGTF# 9 .9950295 .3326565 CGTF#10 .0160433 -1.0490408