YTTRIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(1), 2D (63333/633/63) 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 = -3331.3468400502 Virial Ratio = -1.9999999434 Kinetic Energy = 3331.3470286511 Potential Energy = -6662.6938687013 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 141820.0666824 21293.6019944 4844.87631501368.4877322 446.6277960 Expnt.= 154.4761894 Coeff.= .0016903 .0129613 .0644661 .2261449 .4648674 Coeff.= .3708737 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 296.2211651 36.0135424 15.1188352 Coeff.= -.1123679 .6392962 .4362888 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 27.2816047 4.7594562 2.1395488 Coeff.= -.2494913 .7738816 .3664502 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.4114373 .6817345 .2979061 Coeff.= -.2808274 .7764361 .3900050 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .3847096 .0608704 .0245997 Coeff.= -.1758680 .6868724 .4250594 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 3885.1373800 920.5778893 296.2679568 111.3531080 44.8754749 Expnt.= 17.9694115 Coeff.= .0025973 .0213429 .1021537 .2967536 .4881645 Coeff.= .2665769 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 85.6387259 9.3091905 3.3722291 Coeff.= -.0223918 .5031267 .5747447 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.1623605 .4934271 .1973344 Coeff.= .3677243 .5615468 .1632537 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 256.3874440 76.4358358 28.3786839 11.5412329 4.7518413 Expnt.= 1.8703381 Coeff.= .0070299 .0516622 .1912753 .3905724 .4348243 Coeff.= .1872213 CGTF#10: Type = 3d Primitives = 3 Expnt.= 1.3575216 .4190991 .1208697 Coeff.= .2231814 .5397674 .4751454 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -616.6723735 -85.7670468 -14.7420065 -2.1627479 -.1947720 CGTF# 1 .9947810 -.3506436 .1455764 -.0537715 .0138736 CGTF# 2 .0161950 1.0487713 -.5210393 .1946001 -.0527774 CGTF# 3 -.0035759 .0151669 1.1068613 -.5312053 .1354619 CGTF# 4 .0010897 -.0018665 .0070711 1.1057660 -.3962639 CGTF# 5 -.0002462 .0003600 -.0004227 .0035248 1.0621058 P Symmetry 2P 3P 4P Orbital Energy = -78.1557777 -11.8388939 -1.2964003 CGTF# 6 .9943131 .4290228 .1443345 CGTF# 7 .0146063 -1.0705821 -.4935185 CGTF# 8 -.0012462 -.0318628 1.0875300 D Symmetry 3D 4D Orbital Energy = -6.5897094 -.2470864 CGTF# 9 .9986455 .2065965 CGTF#10 .0067955 -1.0197690 ==================================================================================== ZIRCONIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(2), 3F (63333/633/63) 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 = -3538.6407480919 Virial Ratio = -1.9999999957 Kinetic Energy = 3538.6407632765 Potential Energy = -7077.2815113684 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 149499.9237076 22446.7336343 5107.31648451442.6881306 470.9477603 Expnt.= 162.9311079 Coeff.= .0016862 .0129308 .0643253 .2257704 .4645453 Coeff.= .3716387 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 312.1301309 38.0422593 16.0085681 Coeff.= -.1126378 .6391775 .4364156 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 28.9005671 5.0656054 2.2888599 Coeff.= -.2520708 .7834379 .3580930 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 3.7217206 .7625088 .3330021 Coeff.= -.2906637 .7848337 .3882834 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .4439611 .0676752 .0268604 Coeff.= -.1689721 .6773826 .4311714 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 4124.7325705 977.3948811 314.6341709 118.3264971 47.7224264 Expnt.= 19.1417662 Coeff.= .0025682 .0211282 .1013427 .2954131 .4881259 Coeff.= .2684365 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 90.3257138 9.9640481 3.6508088 Coeff.= -.0224719 .5025599 .5739009 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.2924253 .5504054 .2203427 Coeff.= .3805130 .5563099 .1544167 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 281.2888706 83.9621437 31.2637920 12.7766720 5.3058558 Expnt.= 2.1187505 Coeff.= .0066749 .0496526 .1864295 .3872130 .4370794 Coeff.= .1903835 CGTF#10: Type = 3d Primitives = 3 Expnt.= 1.6366485 .5267199 .1583514 Coeff.= .2274958 .5489642 .4487156 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -650.6243139 -91.3319572 -16.0374750 -2.4124180 -.2056079 CGTF# 1 -.9947277 -.3514373 .1470854 -.0557787 .0143734 CGTF# 2 -.0163332 1.0489019 -.5255678 .2023509 -.0548786 CGTF# 3 .0036530 .0152963 1.1086258 -.5483848 .1399717 CGTF# 4 -.0011364 -.0019101 .0069810 1.1122043 -.4001178 CGTF# 5 .0002547 .0003611 -.0003706 .0035904 1.0626437 P Symmetry 2P 3P 4P Orbital Energy = -83.4698833 -13.0045432 -1.4822067 CGTF# 6 .9941115 -.4340172 -.1510620 CGTF# 7 .0149875 1.0717549 .5159008 CGTF# 8 -.0013187 .0323018 -1.0955335 D Symmetry 3D 4D Orbital Energy = -7.5061381 -.3326326 CGTF# 9 .9982736 .2354717 CGTF#10 .0076407 -1.0256406 ============================================================================================ NIOBIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(4), 6D (63333/633/63) 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 = -3753.2183727536 Virial Ratio = -1.9999999319 Kinetic Energy = 3753.2186281824 Potential Energy = -7506.4370009360 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 157392.9346501 23631.5750067 5376.86444301518.8544603 495.8911988 Expnt.= 171.6006671 Coeff.= .0016823 .0129014 .0641911 .2254204 .4642673 Coeff.= .3723347 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 328.4753378 40.1206330 16.9176585 Coeff.= -.1128894 .6392723 .4363354 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 30.5675331 5.3770986 2.4367416 Coeff.= -.2545236 .7939255 .3487854 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.0496129 .8390740 .3561241 Coeff.= -.2965782 .7905302 .3877896 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .4825049 .0697771 .0275976 Coeff.= -.1499450 .6815604 .4177743 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 4370.1273787 1035.5865755 333.4471618 125.4694683 50.6384550 Expnt.= 20.3405865 Coeff.= .0025425 .0209386 .1006290 .2942433 .4881210 Coeff.= .2700223 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 95.2294939 10.6280986 3.9317510 Coeff.= -.0225935 .5030982 .5722115 CGTF# 8: Type = 2p Primitives = 3 Expoeff.= .3895779 .5483716 .1564308 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 304.8828044 91.0879774 33.9946918 13.9441018 5.8302796 Expnt.= 2.3503466 Coeff.= .0064636 .0485134 .1839464 .3861359 .4380269 Coeff.= .1903780 CGTF#10: Type = 3d Primitives = 3 Expnt.= 1.7662540 .5589242 .1581442 Coeff.= .2430568 .5423438 .4577399 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -685.3562362 -96.9237621 -17.2250149 -2.5256773 -.2110189 CGTF# 1 -.9946804 -.3521896 -.1485095 -.0571926 .0142351 CGTF# 2 -.0164540 1.0490599 .5297484 .2082226 -.0552995 CGTF# 3 .0037120 .0153381 -1.1103621 -.5588398 .1363638 CGTF# 4 -.0011660 -.0019189 -.0067906 1.1174468 -.3989102 CGTF# 5 .0002568 .0003505 .0003482 -.0005205 1.0634581 P Symmetry 2P 3P 4P Orbital Energy = -88.8110773 -14.0623291 -1.5467635 CGTF# 6 .9939483 -.4386297 -.1554681 CGTF# 7 .0152761 1.0732405 .5302132 CGTF# 8 -.0013697 .0321395 -1.1009045 D Symmetry 3D 4D Orbital Energy = Primitives = 6 Expnt.= 165487.2924023 24846.9449623 5653.43393921597.0316270 521.5112641 Expnt.= 180.5087269 Coeff.= .0016786 .0128732 .0640614 .2250782 .4639788 Coeff.= .3730294 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 345.2311458 42.2592283 17.8575973 Coeff.= -.1131333 .6392205 .4363943 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 32.2796172 5.7036859 2.5911077 Coeff.= -.2568820 .8031402 .3408044 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.3844765 .9233746 .3907500 Coeff.= -.3026715 .7939981 .3887743 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .5462201 .0762128 .0295073 Coeff.= -.1442477 .6637092 .4335366 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 4623.3691296 1095.6330598 352.8581442 132.8417196 53.6497884 Expnt.= 21.5816899 Coeff.= .0025176 .0207549 .0999360 .2930959 .4880955 Coeff.= .2715885 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 100.2281631 11.3177661 4.2256697 Coeff.= -.0227011 .5034355 .5707752 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.5663302 .6612305 .2612528 Coeff.= .3969960 .5442685 .1527861 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 330.6725181 98.8782972 36.9847207 15.2264015 6.4089158 Expnt.= 2.6130800 Coeff.= .0062212 .0471344 .1806526 .3839772 .4392196 Coeff.= .1923073 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.0365955 .6598706 .1906215 Coeff.= .2466127 .5480259 .4412977 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -721.1099452 -102.7969319 -18.5610025 -2.7498925 -.2175755 CGTF# 1 -.9946320 -.3529153 .1498784 -.0587862 .0145287 CGTF# 2 -.0165788 1.0491985 -.5339080 .2143108 -.0565093 CGTF# 3 .0037787 .0154114 1.1120469 -.5724021 .1391404 CGTF# 4 -.0012016 -.0019413 .0066725 1.1228224 -.3984608 CGTF# 5 .0002618 .0003454 -.0002989 -.0009440 1.0629375 P Symmetry 2P 3P 4P Orbital Energy = -94.4314273 -15.2666724 -1.7123357 CGTF# 6 .9937805 -.4430407 -.1606486 CGTF# 7 .0155785 1.0744497 .5471780 CGTF# 8 -.0014274 .0323643 -1.1073009 D Symmetry 3D 4D Orbital Energy = -9.2701033 -.3475804 CGTF# 9 .9981918 .2536651 CGTF#10 .0074476 -1.0298919 ============================================================================================ MOLYBDENUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(5), 7S (63333/633/63) 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 = -3975.1498509860 Virial Ratio = -1.9999999581 Kinetic Energy = 3975.1500175651 Potential Energy = -7950.2998685512 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 165487.2924023 24846.9449623 5653.43393921597.0316270 521.5112641 Expnt.= 180.5087269 Coeff.= .0016786 .0128732 .0640614 .2250782 .4639788 Coeff.= .3730294 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 345.2311458 42.2592283 17.8575973 Coeff.= -.1131333 .6392205 .4363943 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 32.2796172 5.7036859 2.5911077 Coeff.= -.2568820 .8031402 .3408044 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.3844765 .9233746 .3907500 Coeff.= -.3026715 .7939981 .3887743 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .5462201 .0762128 .0295073 Coeff.= -.1442477 .6637092 .4335366 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 4623.3691296 1095.6330598 352.8581442 132.8417196 53.6497884 Expnt.= 21.5816899 Coeff.= .0025176 .0207549 .0999360 .2930959 .4880955 Coeff.= .2715885 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 100.2281631 11.3177661 4.2256697 Coeff.= -.0227011 .5034355 .5707752 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.5663302 .6612305 .2612528 Coeff.= .3969960 .5442685 .1527861 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 330.6725181 98.8782972 36.9847207 15.2264015 6.4089158 Expnt.= 2.6130800 Coeff.= .0062212 .0471344 .1806526 .3839772 .4392196 Coeff.= .1923073 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.0365955 .6598706 .1906215 Coeff.= .2466127 .5480259 .4412977 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -721.1099452 -102.7969319 -18.5610025 -2.7498925 -.2175755 CGTF# 1 -.9946320 -.3529153 .1498784 -.0587862 .0145287 CGTF# 2 -.0165788 1.0491985 -.5339080 .2143108 -.0565093 CGTF# 3 .0037787 .0154114 1.1120469 -.5724021 .1391404 CGTF# 4 -.0012016 -.0019413 .0066725 1.1228224 -.3984608 CGTF# 5 .0002618 .0003454 -.0002989 -.0009440 1.0629375 P Symmetry 2P 3P 4P Orbital Energy = -94.4314273 -15.2666724 -1.7123357 CGTF# 6 .9937805 -.4430407 -.1606486 CGTF# 7 .0155785 1.0744497 .5471780 CGTF# 8 -.0014274 .0323643 -1.1073009 D Symmetry 3D 4D Orbital Energy = -9.2701033 -.3475804 CGTF# 9 .9981918 .2536651 CGTF#10 .0074476 -1.0298919 ============================================================================================ TECHNETIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(5), 6S (63333/633/63) 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 = -4204.3763574889 Virial Ratio = -1.9999999294 Kinetic Energy = 4204.3766544876 Potential Energy = -8408.7530119765 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 173816.9094202 26097.4173129 5937.91081031677.4284946 547.8649928 Expnt.= 189.6684555 Coeff.= .0016746 .0128435 .0639261 .2247208 .4636746 Coeff.= .3737628 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 362.3935188 44.4595185 18.8300316 Coeff.= -.1133703 .6389982 .4366160 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 34.0373022 6.0457359 2.7527858 Coeff.= -.2591062 .8110414 .3341566 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 4.7255084 1.0177361 .4410113 Coeff.= -.3086746 .7956344 .3908594 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .5921509 .0850725 .0323961 Coeff.= -.1439061 .6455940 .4539452 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 4885.0859355 1157.7030126 372.9322445 140.4713671 56.7673464 Expnt.= 22.8701523 Coeff.= .0024929 .0205719 .0992358 .2919179 .4880501 Coeff.= .2732118 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 105.2985008 12.0368357 4.5351875 Coeff.= -.0227877 .5033359 .5697892 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.7177889 .7321384 .2946954 Coeff.= .4042446 .5436508 .1419400 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 357.1595473 106.8808752 40.0592901 16.5461888 7.0040650 Expnt.= 2.8907292 Coeff.= .0060119 .0459321 .1777660 .3821349 .4404022 Coeff.= .1934418 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.4555585 .8355203 .2615191 Coeff.= .2376183 .5589040 .4145978 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -757.9498054 -109.0171508 -20.1108902 -3.1427427 -.2286568 CGTF# 1 .9945814 -.3536172 -.1511918 .0606384 .0149347 CGTF# 2 .0167111 1.0493137 .5380778 -.2206415 -.0580773 CGTF# 3 -.0038546 .0155255 -1.1136975 .5905035 .1432091 CGTF# 4 .0012440 -.0019812 -.0066001 -1.1286365 -.4012190 CGTF# 5 -.0002636 .0003445 .0002366 -.0035928 1.0616622 P Symmetry 2P 3P 4P Orbital Energy = -100.3964650 -16.6830468 -2.0335323 CGTF# 6 .9935985 -.4472942 -.1669355 CGTF# 7 .0159170 1.0753298 .5679638 CGTF# 8 -.0014964 .0330369 -1.1152474 D Symmetry 3D 4D Orbital Energy = -10.4338834 -.5367230 CGTF# 9 .9976553 .2876436 CGTF#10 .0085868 -1.0382587 =========================================================================================== RUTHENIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(7), 5F (63333/633/63) 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 = -4441.0932926507 Virial Ratio = -2.0000000056 Kinetic Energy = 4441.0932678015 Potential Energy = -8882.1865604522 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 182288.0726045 27369.1526291 6227.2883777 1759.2291212 574.6740649 Expnt.= 198.9989345 Coeff.= 0.0016716 0.0128211 0.0638227 0.2244493 0.4634438 Coeff.= 0.3743090 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 380.0081743 46.7016057 19.8134725 Coeff.= -0.1135867 0.6391944 0.4364333 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 35.8443155 6.3897752 2.9091756 Coeff.= -0.2612798 0.8204027 0.3260109 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.0915210 1.0976121 0.4617856 Coeff.= -0.3114538 0.8023133 0.3871606 CGTF# 5: Type = 1s Primitives = 3 Expnt.= 0.6106769 0.0817053 0.0307661 Coeff.= -0.1155072 0.6172442 0.4702980 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 5151.1837739 1220.7941975 393.3284453 148.2190270 59.9335569 Expnt.= 24.1749685 Coeff.= 0.0024722 0.0204197 0.0986650 0.2909802 0.4880438 Coeff.= 0.2744607 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 110.6437684 12.7570668 4.8411082 Coeff.= -0.0229257 0.5046699 0.5676436 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 1.8669501 0.7882170 0.3121158 Coeff.= 0.4091228 0.5382613 0.1457816 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 382.9486851 114.6684898 43.0514727 17.8315766 7.5899515 Expnt.= 3.1542362 Coeff.= 0.0058755 0.0451909 0.1761833 0.3815172 0.4402729 Coeff.= 0.1939230 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.5677046 0.8503621 0.2460694 Coeff.= 0.2581943 0.5514666 0.4242963 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -795.4105277 -115.0981874 -21.3855236 -3.2399654 -0.2159240 CGTF# 1 0.9945424 -0.3542784 0.1524304 -0.0616109 0.0140061 CGTF# 2 0.0168083 1.0494846 -0.5417693 0.2248448 -0.0556732 CGTF# 3 -0.0038965 0.0154905 1.1153103 -0.5969310 0.1315203 CGTF# 4 0.0012536 -0.0019581 0.0063956 1.1315789 -0.3830999 CGTF# 5 -0.0002483 0.0003132 -0.0001912 0.0020682 1.0569120 P Symmetry 2P 3P 4P Orbital Energy = -106.2239360 -17.8254471 -2.0862716 CGTF# 6 0.9934731 -0.4511811 -0.1700296 CGTF# 7 0.0161205 1.0767328 0.5776784 CGTF# 8 -0.0015332 0.0328121 -1.1191482 D Symmetry 3D 4D Orbital Energy = -11.3261269 -0.3980989 CGTF# 9 0.9977120 0.2823129 CGTF#10 0.0085272 -1.0368496 =========================================================================================== RHODIUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(8), 4F (63333/633/63) 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 = -4685.4107869716 Virial Ratio = -2.0000000084 Kinetic Energy = 4685.4107476378 Potential Energy = -9370.8215346093 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 190992.4989931 28676.2566978 6524.76022961843.3231414 602.2401714 Expnt.= 208.5868906 Coeff.= .0016684 .0127966 .0637098 .2241502 .4631921 Coeff.= .3749146 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 398.0310077 49.0054467 20.8295565 Coeff.= -.1137986 .6392112 .4364220 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 37.6971827 6.7493317 3.0731419 Coeff.= -.2633492 .8283547 .3192841 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.4640720 1.1878550 .4980371 Coeff.= -.3145773 .8052431 .3867345 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6295404 .0834773 .0311286 Coeff.= -.1040938 .5990454 .4848453 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 5424.1862038 1285.5453140 414.2803918 156.1899098 63.1955013 Expnt.= 25.5232651 Coeff.= .0024528 .0202753 .0981141 .2900462 .4880015 Coeff.= .2757159 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 116.0698768 13.5050849 5.1612878 Coeff.= -.0230428 .5055848 .5659235 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.0258151 .8549847 .3391045 Coeff.= .4135229 .5355599 .1439058 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 409.6555978 122.7355052 46.1529583 19.1643920 8.1961950 Expnt.= 3.4358660 Coeff.= .0057471 .0444798 .1746347 .3809150 .4403553 Coeff.= .1940277 CGTF#10: Type = 3d Primitives = 3 Expnt.= 2.8495628 .9526377 .2769769 Coeff.= .2618889 .5525119 .4176766 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -833.9312369 -121.4996776 -22.8489400 -3.4848983 -.2147691 CGTF# 1 .9945002 -.3549180 -.1536194 .0628590 .0136325 CGTF# 2 .0169161 1.0496283 .5454389 -.2294660 -.0547224 CGTF# 3 -.0039505 .0155065 -1.1168603 .6077155 .1268841 CGTF# 4 .0012751 -.0019598 -.0062641 -1.1356845 -.3725531 CGTF# 5 -.0002400 .0002970 .0001534 -.0028835 1.0534596 P Symmetry 2P 3P 4P Orbital Energy = -112.3695071 -19.1546901 -2.2745848 CGTF# 6 .9933380 -.4549195 -.1741074 CGTF# 7 .0163506 1.0778410 .5908022 CGTF# 8 -.0015792 .0329802 -1.1243843 D Symmetry 3D 4D Orbital Energy = -12.4026748 -.4336438 CGTF# 9 .9974766 .2943313 CGTF#10 .0090497 -1.0399561 =========================================================================================== PALLADIUM K(2)L(8)M(18)4S(2)4P(6)5S(0)4D(10), 1S (6333/633/63) 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 = -4937.4050710651 Virial Ratio = -2.0000000475 Kinetic Energy = 4937.4048366764 Potential Energy = -9874.8099077414 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 199826.0865760 30002.5029543 6826.56607251928.6487850 630.2132446 Expnt.= 218.3277240 Coeff.= .0016661 .0127793 .0636305 .2239451 .4630079 Coeff.= .3753312 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 416.4966435 51.3516553 21.8536499 Coeff.= -.1139931 .6396076 .4360541 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 39.6001768 7.1119069 3.2299136 Coeff.= -.2654553 .8378051 .3110843 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 5.8747108 1.2577940 .5037678 Coeff.= -.3160808 .8268320 .3670404 CGTF# 5: Type = 2p Primitives = 6 Expnt.= 5703.7257185 1351.8511473 435.7303577 164.3445263 66.5302911 Expnt.= 26.8994085 Coeff.= .0024348 .0201422 .0976110 .2892127 .4879984 Coeff.= .2768089 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 121.7017837 14.2635752 5.4838098 Coeff.= -.0231813 .5071926 .5636595 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 2.1838926 .9125610 .3536343 Coeff.= .4182142 .5318760 .1463337 CGTF# 8: Type = 3d Primitives = 6 Expnt.= 439.4036752 131.7241347 49.6167116 20.6623216 8.8873559 Expnt.= 3.7480338 Coeff.= .0055722 .0434362 .1719828 .3787098 .4404395 Coeff.= .1976201 CGTF# 9: Type = 3d Primitives = 3 Expnt.= 2.9874834 .9771662 .2660696 Coeff.= .2773814 .5486122 .4241175 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -873.1911937 -127.8879223 -24.1638505 -3.5529731 CGTF# 1 .9944730 -.3555285 .1547664 .0636476 CGTF# 2 .0169757 1.0498525 -.5487285 -.2333843 CGTF# 3 -.0039564 .0153331 1.1184255 .6115974 CGTF# 4 .0012037 -.0018237 .0059195 -1.1379638 P Symmetry 2P 3P 4P Orbital Energy = -118.5019996 -20.3354411 -2.2986185 CGTF# 5 .9932316 -.4584172 -.1767169 CGTF# 6 .0165144 1.0791611 .5988436 CGTF# 7 -.0016097 .0327565 -1.1276933 D Symmetry 3D 4D Orbital Energy = -13.3313045 -.3049160 CGTF# 8 .9978023 .2894417 CGTF# 9 .0079945 -1.0389042 ======================================================================================== SILVER K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(10), 2S (63333/633/63) 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 = -5197.1752207666 Virial Ratio = -2.0000000376 Kinetic Energy = 5197.1750254796 Potential Energy = -10394.3502462462 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 209016.8444761 31382.2880444 7140.47099382017.3602015 659.2981046 Expnt.= 228.4395654 Coeff.= .0016623 .0127510 .0635007 .2235982 .4627210 Coeff.= .3760371 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 435.3422462 53.7790064 22.9386579 Coeff.= -.1141954 .6392778 .4363641 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 41.5430327 7.5029199 3.4130819 Coeff.= -.2672453 .8425943 .3074526 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.2463396 1.3754415 .5728667 Coeff.= -.3192869 .8090657 .3868063 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .6532739 .0854511 .0315046 Coeff.= -.0892832 .5747298 .5042252 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 5993.5518520 1420.5658028 457.9529126 172.7948616 69.9860541 Expnt.= 28.3307442 Coeff.= .0024155 .0199985 .0970615 .2882858 .4879614 Coeff.= .2780707 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 127.3507208 15.0589274 5.8268106 Coeff.= -.0232791 .5077924 .5623327 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.3603442 .9950719 .3960617 Coeff.= .4202375 .5308101 .1418707 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 464.2296578 139.2163583 52.4900299 21.8872743 9.4363234 Expnt.= 4.0188662 Coeff.= .0055528 .0434338 .1725653 .3807572 .4399610 Coeff.= .1930274 CGTF#10: Type = 3d Primitives = 3 Expnt.= 3.4413180 1.1689107 .3434481 Coeff.= .2674489 .5539275 .4068943 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -913.7166261 -134.8076703 -25.8825070 -3.9790146 -.2128711 CGTF# 1 .9944209 -.3561228 -.1558380 .0650942 .0128202 CGTF# 2 .0171178 1.0499140 .5523169 -.2377449 -.0521228 CGTF# 3 -.0040498 .0155061 -1.1197956 .6268458 .1179836 CGTF# 4 .0013114 -.0019550 -.0060423 -1.1432888 -.3465459 CGTF# 5 -.0002227 .0002666 .0001053 -.0036692 1.0457904 P Symmetry 2P 3P 4P Orbital Energy = -125.1625903 -21.9173304 -2.6572665 CGTF# 6 .9930934 -.4618140 -.1813379 CGTF# 7 .0167580 1.0799619 .6138579 CGTF# 8 -.0016626 .0332527 -1.1337688 D Symmetry 3D 4D Orbital Energy = -14.6568372 -.5173531 CGTF# 9 .9974620 .3134505 CGTF#10 .0085776 -1.0455181 ============================================================================================ CADMIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(10), 1S (63333/633/63) 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 = -5464.5975965327 Virial Ratio = -2.0000000304 Kinetic Energy = 5464.5974303851 Potential Energy = -10929.1950269178 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 6 Expnt.= 218374.3338402 32787.2508230 7460.19538202107.7659949 688.9613584 Expnt.= 238.7587196 Coeff.= .0016591 .0127266 .0633876 .2232927 .4624509 Coeff.= .3766703 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 454.6081402 56.2611538 24.0468145 Coeff.= -.1143897 .6390246 .4366055 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 43.5341904 7.9041867 3.5982253 Coeff.= -.2690311 .8475951 .3036259 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 6.6420207 1.4909869 .6375361 Coeff.= -.3223536 .8034742 .3943927 CGTF# 5: Type = 1s Primitives = 3 Expnt.= .8208287 .1130840 .0408228 Coeff.= -.1167807 .6067366 .4854167 CGTF# 6: Type = 2p Primitives = 6 Expnt.= 6290.5846677 1491.0024152 480.7405970 181.4647794 73.5335413 Expnt.= 29.8024629 Coeff.= .0023971 .0198617 .0965346 .2873889 .4879158 Coeff.= .2792910 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 133.1139737 15.8778855 6.1813336 Coeff.= -.0233725 .5083476 .5610891 CGTF# 8: Type = 2p Primitives = 3 Expnt.= 2.5394479 1.0782166 .4356402 Coeff.= .4248737 .5308174 .1339177 CGTF# 9: Type = 3d Primitives = 6 Expnt.= 489.7715411 146.9218367 55.4439209 23.1448725 9.9940505 Expnt.= 4.2867845 Coeff.= .0055326 .0434202 .1731015 .3827927 .4400857 Coeff.= .1881877 CGTF#10: Type = 3d Primitives = 3 Expnt.= 3.8950047 1.3606062 .4210250 Coeff.= .2602602 .5589941 .3936107 * SCF Results S Symmetry 1S 2S 3S 4S 5S Orbital Energy = -955.1959389 -141.9378824 -27.6769565 -4.4329554 -.2598998 CGTF# 1 .9943747 -.3566984 -.1568807 .0666072 .0151340 CGTF# 2 .0172404 1.0500025 .5557417 -.2424766 -.0600761 CGTF# 3 -.0041265 .0156154 -1.1211767 .6425436 .1427995 CGTF# 4 .0013703 -.0020154 -.0060247 -1.1499363 -.3911607 CGTF# 5 -.0002644 .0003082 .0000932 -.0035443 1.0571964 P Symmetry 2P 3P 4P Orbital Energy = -132.0320624 -23.5735856 -3.0388661 CGTF# 6 .9929555 -.4650882 -.1860540 CGTF# 7 .0170025 1.0806995 .6292433 CGTF# 8 -.0017158 .0337693 -1.1401181 D Symmetry 3D 4D Orbital Energy = -16.0550741 -.7481303 CGTF# 9 .9972081 .3343255 CGTF#10 .0088952 -1.0517217