----------------------------------------------------------------------------------- POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S (3333/33) Nuclear Charge = 19.00 Symmetry Species S P D Number of CGTFs 4 2 0 Number of Closed Shells 3 2 0 Number of Open Shells 1 0 0 Open Shell Occupation Numbers 1 0 0 Maximum iteration in SCF = 999 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 1722.3228710 260.1595359 56.6575782 Coeff.= 0.0645997 0.3811533 0.6772172 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 74.9124236 6.6791277 2.6528356 Coeff.= -0.0983504 0.6795378 0.3865061 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 4.5829302 0.6929872 0.2723891 Coeff.= -0.2063316 0.7098396 0.4120308 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.2378605 0.0382503 0.0164445 Coeff.= -0.1422650 0.6789928 0.4166815 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 85.5124635 19.2067313 5.2596090 Coeff.= 0.0977014 0.4514381 0.6173427 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 1.7210338 0.6406492 0.2278864 Coeff.= 0.2274998 0.5779629 0.3193286 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -132.5569782 -14.4028542 -1.7335913 -0.1465217 CGTF# 1 0.9859843 -0.3086216 -0.1015126 -0.0203327 CGTF# 2 0.0509890 1.0283569 0.3979869 0.0702257 CGTF# 3 -0.0121644 0.0141091 -1.0654882 -0.2857755 CGTF# 4 0.0020929 -0.0014343 -0.0060478 1.0342623 P Symmetry 2P 3P Orbital Energy = -11.3894429 -0.9386269 CGTF# 5 0.9857322 0.3297995 CGTF# 6 0.0483282 -1.0383160 ----------------------------------------------------------------------------------- CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S (3333/33) Nuclear Charge = 20.00 Symmetry Species S P D Number of CGTFs 4 2 0 Number of Closed Shells 4 2 0 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 = -673.7398197684 Virial Ratio = -2.0000000145 Kinetic Energy = 673.7398099719 Potential Energy = -1347.4796297403 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 1918.0414193 289.7729098 63.1494298 Coeff.= 0.0642998 0.3801170 0.6782364 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 83.4692102 7.5045595 3.0035432 Coeff.= -0.0993665 0.6851331 0.3807182 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 5.2791059 0.8262620 0.3404417 Coeff.= -0.2162931 0.7300952 0.3945716 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4023433 0.0629859 0.0252076 Coeff.= -0.1645094 0.6669140 0.4407553 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 97.6439547 22.0068640 6.0823874 Coeff.= 0.0958982 0.4486165 0.6194816 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.0644429 0.7856668 0.2907934 Coeff.= 0.2333063 0.5905294 0.2916167 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -148.2885150 -16.7279004 -2.2291453 -0.1941888 CGTF# 1 0.9855366 -0.3118188 -0.1074947 -0.0260107 CGTF# 2 0.0521809 1.0285623 0.4189220 0.0936805 CGTF# 3 -0.0131707 0.0147593 -1.0724089 -0.3389653 CGTF# 4 0.0027336 -0.0017260 -0.0055295 1.0476012 P Symmetry 2P 3P Orbital Energy = -13.4911631 -1.3230620 CGTF# 5 0.9838943 0.3533215 CGTF# 6 0.0511387 -1.0441595 ----------------------------------------------------------------------------------- SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D (3333/33/3) Nuclear Charge = 21.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 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 Kinetic Energy = 756.3828774451 Potential Energy = -1512.7657574129 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 2123.3872663 320.8456018 69.9660105 Coeff.= 0.0640631 0.3793107 0.6790189 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 92.5429411 8.3762280 3.3663178 Coeff.= -0.1003134 0.6911733 0.3746624 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.0433430 0.9564741 0.3921824 Coeff.= -0.2202459 0.7367545 0.3904084 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4759922 0.0716995 0.0280582 Coeff.= -0.1562016 0.6517246 0.4524284 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 110.1298475 24.8919847 6.9299571 Coeff.= 0.0948775 0.4477323 0.6196820 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 0.3402421 2.4092437 0.9192715 Coeff.= 0.2855781 0.2386165 0.5910596 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 5.5262911 1.3141276 0.3103573 Coeff.= 0.1544399 0.4892323 0.6281305 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -164.7231557 -18.9791342 -2.5466262 -0.2066990 CGTF# 1 0.9852193 -0.3147008 -0.1110568 -0.0265663 CGTF# 2 0.0528839 1.0290687 0.4289219 0.0947343 CGTF# 3 -0.0135306 0.0147817 -1.0759086 -0.3367756 CGTF# 4 0.0027622 -0.0016757 -0.0054949 1.0467354 P Symmetry 2P 3P Orbital Energy = -15.5221670 -1.5519979 CGTF# 5 0.9831005 0.3650190 CGTF# 6 0.0520298 -1.0473864 D Symmetry 3D Orbital Energy = -0.3047218 CGTF# 7 1.0000000 ----------------------------------------------------------------------------------- TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F (3333/33/3) Nuclear Charge = 22.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 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 = -844.6921232589 Virial Ratio = -2.0000000112 Kinetic Energy = 844.6921137853 Potential Energy = -1689.3842370442 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 2339.0454270 353.4812974 77.1288557 Coeff.= 0.0638540 0.3786002 0.6797053 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 102.1058063 9.2975078 3.7466250 Coeff.= -0.1011602 0.6965436 0.3693495 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.8532536 1.0916146 0.4444234 Coeff.= -0.2223068 0.7381993 0.3905907 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.5392626 0.0785553 0.0302490 Coeff.= -0.1481295 0.6399278 0.4608542 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 123.2095965 27.9181021 7.8199579 Coeff.= 0.0941258 0.4473800 0.6194227 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 0.3913139 2.7735896 1.0583278 Coeff.= 0.2844422 0.2422551 0.5891762 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 6.9390029 1.6743226 0.4045703 Coeff.= 0.1535902 0.4945144 0.6184534 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -181.9883623 -21.3121084 -2.8466765 -0.2158191 CGTF# 1 0.9849521 -0.3172938 -0.1137943 -0.0265262 CGTF# 2 0.0534386 1.0295814 0.4361967 0.0935805 CGTF# 3 -0.0137560 0.0147320 -1.0785396 -0.3295182 CGTF# 4 0.0027266 -0.0016086 -0.0053990 1.0446002 P Symmetry 2P 3P Orbital Energy = -17.6342957 -1.7664425 CGTF# 5 0.9825589 0.3734289 CGTF# 6 0.0525521 -1.0498140 D Symmetry 3D Orbital Energy = -0.3926190 CGTF# 7 1.0000000 ---------------------------------------------------------------------------- VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F (3333/33/3) Nuclear Charge = 23.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 3 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 = -4.66666666666667d-01 K222 = -7.89115646258503d-02 K224 = -1.54195011337868d-02 ### Total Energy = -938.7811091530 Virial Ratio = -2.0000000191 Kinetic Energy = 938.7810911816 Potential Energy = -1877.5622003346 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 2565.1270049 387.6969141 84.6415768 Coeff.= 0.0636648 0.3779570 0.6803249 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 112.1523599 10.2685809 4.1457522 Coeff.= -0.1019223 0.7012520 0.3647343 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 7.7086965 1.2330681 0.4986284 Coeff.= -0.2235781 0.7381654 0.3917976 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6011194 0.0849779 0.0322687 Coeff.= -0.1411594 0.6303202 0.4676687 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 136.9397983 31.0985334 8.7568051 Coeff.= 0.0935205 0.4472546 0.6190043 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 0.4445853 3.1579581 1.2039588 Coeff.= 0.2841569 0.2453641 0.5871153 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 8.2566424 2.0098560 0.4886444 Coeff.= 0.1546898 0.4982439 0.6126232 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -200.1052314 -23.7526338 -3.1489982 -0.2240270 CGTF# 1 0.9847173 -0.3196382 -0.1160819 -0.0263297 CGTF# 2 0.0539088 1.0300680 0.4421110 0.0920153 CGTF# 3 -0.0139244 0.0146665 -1.0807111 -0.3216157 CGTF# 4 0.0026776 -0.0015453 -0.0053158 1.0423781 P Symmetry 2P 3P Orbital Energy = -19.8528569 -1.9832066 CGTF# 5 0.9821295 0.3802310 CGTF# 6 0.0529362 -1.0518326 D Symmetry 3D Orbital Energy = -0.4504641 CGTF# 7 1.0000000 ----------------------------------------------------------------------------- CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S (3333/33/3) Nuclear Charge = 24.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 3 2 0 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 = -1038.7502678666 Virial Ratio = -2.0000000069 Kinetic Energy = 1038.7502607090 Potential Energy = -2077.5005285756 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 2800.9018626 423.3811831 92.4818552 Coeff.= 0.0635129 0.3774464 0.6808080 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 122.7045342 11.2859531 4.5580838 Coeff.= -0.1026431 0.7061558 0.3599845 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 8.6385965 1.3687739 0.5322313 Coeff.= 0.2224388 -0.7375587 -0.3938508 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6649316 0.0794206 0.0296040 Coeff.= -0.1052461 0.5711238 0.5099100 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 151.0496073 34.3692742 9.7195331 Coeff.= 0.0932867 0.4480672 0.6176513 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 0.4769414 3.5441672 1.3352327 Coeff.= 0.2901016 0.2493304 0.5833294 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 8.4859377 2.0403611 0.4611961 Coeff.= 0.1663415 0.5015599 0.6174133 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -218.8633626 -26.0650715 -3.2226749 -0.2011397 CGTF# 1 0.9845521 0.3217816 -0.1172144 -0.0242588 CGTF# 2 0.0541246 -1.0306886 0.4421912 0.0822198 CGTF# 3 0.0138192 0.0143276 1.0808311 0.2973064 CGTF# 4 0.0024237 0.0012007 -0.0053158 1.0362978 P Symmetry 2P 3P Orbital Energy = -21.9460054 -1.9874579 CGTF# 5 0.9822446 0.3815795 CGTF# 6 0.0523868 -1.0524557 D Symmetry 3D Orbital Energy = -0.2815719 CGTF# 7 1.0000000 ---------------------------------------------------------------------------- MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S (3333/33/3) Nuclear Charge = 25.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 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 = -1144.8967597348 Virial Ratio = -2.0000000090 Kinetic Energy = 1144.8967494467 Potential Energy = -2289.7935091815 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 3048.5667651 460.8687108 100.7167369 Coeff.= 0.0633359 0.3768376 0.6813995 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 133.6943052 12.3599373 5.0011681 Coeff.= -0.1032361 0.7090157 0.3572154 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 9.5569817 1.5353217 0.6131612 Coeff.= 0.2246843 -0.7357727 -0.3956666 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.7211934 0.0967124 0.0358783 Coeff.= -0.1296828 0.6160734 0.4775465 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 166.3665563 37.9256735 10.7718242 Coeff.= 0.0926162 0.4474212 0.6179144 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.9878071 1.5156704 0.5579217 Coeff.= 0.2503820 0.5829912 0.2849690 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 10.9924930 2.7091197 0.6616393 Coeff.= 0.1572045 0.5035065 0.6045859 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -238.8942207 -28.9606209 -3.7642594 -0.2383602 CGTF# 1 0.9843246 0.3237034 -0.1196831 -0.0256463 CGTF# 2 0.0546590 -1.0309579 0.4510478 0.0882174 CGTF# 3 0.0141461 0.0145180 1.0840482 0.3050610 CGTF# 4 0.0025581 0.0014308 -0.0051771 1.0379809 P Symmetry 2P 3P Orbital Energy = -24.6129790 -2.4257883 CGTF# 5 0.9815010 0.3905094 CGTF# 6 0.0534399 -1.0549815 D Symmetry 3D Orbital Energy = -0.5535693 CGTF# 7 1.0000000 ---------------------------------------------------------------------------- IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D (3333/33/3) Nuclear Charge = 26.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 6 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 = -1.33333333333333d-01 K222 = -2.22222222222222d-02 K224 = -2.22222222222222d-02 ### Total Energy = -1256.9854630674 Virial Ratio = -1.9999999911 Kinetic Energy = 1256.9854742218 Potential Energy = -2513.9709372893 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 3306.1115312 499.8530999 109.2851382 Coeff.= 0.0631879 0.3763313 0.6818852 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 145.1829746 13.4802828 5.4594810 Coeff.= -0.1038104 0.7122154 0.3541346 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 10.5510774 1.6984615 0.6749747 Coeff.= 0.2253359 -0.7361826 -0.3959518 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.7946215 0.1035047 0.0379168 Coeff.= -0.1249556 0.6089158 0.4829859 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 182.1567120 41.5945315 11.8576686 Coeff.= 0.0922117 0.4474573 0.6174895 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.4372220 1.6853424 0.6193549 Coeff.= 0.2527766 0.5819381 0.2841687 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 12.2569692 3.0293410 0.7307569 Coeff.= 0.1606369 0.5059927 0.6024410 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -259.6031795 -31.7689510 -4.1035011 -0.2461243 CGTF# 1 0.9841489 0.3254854 -0.1213208 -0.0254459 CGTF# 2 0.0549972 -1.0313463 0.4552205 0.0871019 CGTF# 3 0.0142568 0.0144623 1.0856148 0.2988772 CGTF# 4 0.0025186 0.0013874 -0.0051216 1.0363779 P Symmetry 2P 3P Orbital Energy = -27.1950780 -2.6753926 CGTF# 5 0.9811913 0.3952982 CGTF# 6 0.0537206 -1.0564616 D Symmetry 3D Orbital Energy = -0.5417490 CGTF# 7 1.0000000 ------------------------------------------------------------------------------ COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F (3333/33/3) Nuclear Charge = 27.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 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 K220 = -8.57142857142857d-02 K222 = -1.44939608496460d-02 K224 = -2.83215326947105d-03 ### Total Energy = -1375.4354844493 Virial Ratio = -2.0000000077 Kinetic Energy = 1375.4354738312 Potential Energy = -2750.8709582805 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 3574.0584287 540.4141323 118.2027235 Coeff.= 0.0630525 0.3758685 0.6823281 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 157.1548704 14.6502312 5.9369183 Coeff.= -0.1043352 0.7150547 0.3514226 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 11.5912451 1.8679330 0.7387035 Coeff.= 0.2256358 -0.7357181 -0.3969134 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8651559 0.1097726 0.0397736 Coeff.= -0.1206123 0.6030099 0.4873751 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 198.5968188 45.4174787 12.9900476 Coeff.= 0.0918785 0.4475937 0.6169991 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.9069776 1.8617094 0.6830046 Coeff.= 0.2548180 0.5806699 0.2840289 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 13.6471963 3.3834043 0.8109291 Coeff.= 0.1629398 0.5079651 0.6002570 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -281.1598007 -34.6829866 -4.4441387 -0.2530862 CGTF# 1 0.9839924 0.3271187 -0.1227191 -0.0251424 CGTF# 2 0.0552878 -1.0317145 0.4586607 0.0856414 CGTF# 3 0.0143374 0.0144016 1.0869202 0.2921878 CGTF# 4 0.0024700 0.0013446 -0.0050657 1.0347080 P Symmetry 2P 3P Orbital Energy = -29.8814036 -2.9257546 CGTF# 5 0.9809429 0.3992609 CGTF# 6 0.0539265 -1.0577098 D Symmetry 3D Orbital Energy = -0.5500394 CGTF# 7 1.0000000 --------------------------------------------------------------------------- NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F (3333/33/3) Nuclear Charge = 28.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 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 K220 = -5.00000000000000d-02 K222 = -6.63265306122449d-03 K224 = 2.29591836734694d-03 ### Total Energy = -1500.3357827921 Virial Ratio = -2.0000000179 Kinetic Energy = 1500.3357559806 Potential Energy = -3000.6715387728 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 3852.4547773 582.5590002 127.4709792 Coeff.= 0.0629274 0.3754401 0.6827374 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 169.6082300 15.8697754 6.4339516 Coeff.= -0.1048173 0.7175842 0.3490215 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 12.6778190 2.0443062 0.8047087 Coeff.= 0.2257792 -0.7350334 -0.3979909 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9360275 0.1158605 0.0415531 Coeff.= -0.1166204 0.5977985 0.4912528 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 215.7085282 49.3996235 14.1707463 Coeff.= 0.0915904 0.4477699 0.6165001 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.3979792 2.0455894 0.7491851 Coeff.= 0.2566406 0.5794383 0.2840676 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 15.1100481 3.7564411 0.8959199 Coeff.= 0.1648612 0.5096580 0.5982738 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -303.5725411 -37.7121912 -4.7921884 -0.2596511 CGTF# 1 0.9838504 0.3286232 -0.1239599 -0.0248064 CGTF# 2 0.0555460 -1.0320602 0.4616562 0.0841109 CGTF# 3 0.0144022 0.0143420 1.0880649 0.2855921 CGTF# 4 0.0024199 0.0013043 -0.0050113 1.0331091 P Symmetry 2P 3P Orbital Energy = -32.6813299 -3.1822796 CGTF# 5 0.9807286 0.4027232 CGTF# 6 0.0540964 -1.0588145 D Symmetry 3D Orbital Energy = -0.5598306 CGTF# 7 1.0000000 ---------------------------------------------------------------------------- COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S (3333/33/3) Nuclear Charge = 29.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 3 2 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 = -1631.6480273468 Virial Ratio = -1.9999999851 Kinetic Energy = 1631.6480516556 Potential Energy = -3263.2960790025 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 4139.9084175 626.0763980 137.0454043 Coeff.= 0.0628357 0.3751368 0.6830186 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 182.5753280 17.1330103 6.9408061 Coeff.= -0.1052919 0.7206768 0.3460947 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 13.8524979 2.2075923 0.8389739 Coeff.= 0.2244528 -0.7386375 -0.3954229 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8219945 0.0844387 0.0311555 Coeff.= -0.0784869 0.5708312 0.4992352 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 233.1959569 53.4709407 15.3768468 Coeff.= 0.0915243 0.4485478 0.6153836 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.8944811 2.2146479 0.7881174 Coeff.= 0.2588088 0.5775205 0.2886448 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 15.4618496 3.8028434 0.8560265 Coeff.= 0.1743133 0.5124048 0.6017106 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -326.5785069 -40.5634722 -4.8569478 -0.2091830 CGTF# 1 0.9837745 0.3300341 -0.1244733 -0.0195571 CGTF# 2 0.0555535 -1.0325498 0.4604124 0.0631346 CGTF# 3 0.0141147 0.0140025 1.0879261 0.2295030 CGTF# 4 0.0018509 0.0010019 -0.0044892 1.0215392 P Symmetry 2P 3P Orbital Energy = -35.3068744 -3.1720517 CGTF# 5 0.9808932 0.4027016 CGTF# 6 0.0536129 -1.0589833 D Symmetry 3D Orbital Energy = -0.2766250 CGTF# 7 1.0000000 -------------------------------------------------------------------------- ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S (3333/33/3) Nuclear Charge = 30.00 Symmetry Species S P D Number of CGTFs 4 2 1 Number of Closed Shells 4 2 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 = -1770.0927037115 Virial Ratio = -2.0000000165 Kinetic Energy = 1770.0926745559 Potential Energy = -3540.1853782675 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 4440.5589179 671.5946748 147.0584017 Coeff.= 0.0627039 0.3746751 0.6834667 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 195.9596988 18.4574666 7.4867273 Coeff.= -0.1056720 0.7218771 0.3449839 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 14.9903214 2.4174928 0.9433872 Coeff.= 0.2256945 -0.7330816 -0.4004779 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.0764608 0.1274240 0.0448795 Coeff.= -0.1095617 0.5890523 0.4977882 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 251.9386894 57.8395278 16.6762722 Coeff.= 0.0911256 0.4482134 0.6154891 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 6.4432619 2.4354752 0.8889619 Coeff.= 0.2597317 0.5770490 0.2846214 CGTF# 7: Type = 3d Primitives = 3 Expnt.= 18.2632494 4.5626737 1.0815963 Coeff.= 0.1677635 0.5123872 0.5947756 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -350.9608473 -44.1114926 -5.5079169 -0.2716475 CGTF# 1 0.9836033 0.3312991 -0.1260425 -0.0240535 CGTF# 2 0.0559798 -1.0326914 0.4665172 0.0808698 CGTF# 3 0.0144926 0.0142273 1.0899398 0.2726442 CGTF# 4 0.0023164 0.0012298 -0.0049073 1.0301017 P Symmetry 2P 3P Orbital Energy = -38.6171681 -3.7110337 CGTF# 5 0.9803868 0.4083921 CGTF# 6 0.0543454 -1.0606549 D Symmetry 3D Orbital Energy = -0.5883069 CGTF# 7 1.0000000 ----------------------------------------------------------------------------- GALLIUM K(2)L(8)M(18)4S(2)4P(1), 2P (3333/333/3) Nuclear Charge = 31.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 1 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 K110 = -1.66666666666667d+00 K112 = 1.33333333333333d-01 ### Total Energy = -1915.0573379468 Virial Ratio = -2.0000000037 Kinetic Energy = 1915.0573307707 Potential Energy = -3830.1146687175 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 4752.2493546 718.7845120 157.4420990 Coeff.= 0.0625744 0.3742148 0.6839136 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 209.8072669 19.8298849 8.0540317 Coeff.= -0.1060334 0.7230486 0.3438865 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 16.1818261 2.6365741 1.0559329 Coeff.= 0.2277771 -0.7310194 -0.4023181 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.3009671 0.1769415 0.0638959 Coeff.= -0.1385921 0.6390168 0.4603871 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 272.2894748 62.5907345 18.0991902 Coeff.= 0.0903725 0.4467623 0.6167943 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 7.0666531 2.7099266 1.0268389 Coeff.= 0.2563190 0.5727618 0.2872580 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3541923 0.1231178 0.0428830 Coeff.= 0.2027412 0.5490008 0.3845956 CGTF# 8: Type = 3d Primitives = 3 Expnt.= 21.1894528 5.3619827 1.3238150 Coeff.= 0.1624426 0.5120300 0.5896558 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -376.3248308 -47.9076166 -6.2704265 -0.4013291 CGTF# 1 0.9834240 0.3324654 -0.1277540 -0.0291207 CGTF# 2 0.0564397 -1.0327978 0.4723859 0.0995775 CGTF# 3 0.0149606 0.0144862 1.0916844 0.3245120 CGTF# 4 0.0028390 0.0014872 -0.0058500 1.0421661 P Symmetry 2P 3P 4P Orbital Energy = -42.1755409 -4.3584343 -0.2002714 CGTF# 5 0.9791527 0.4143071 0.0719588 CGTF# 6 0.0572094 -1.0603994 -0.2237293 CGTF# 7 -0.0063425 -0.0090679 1.0201524 D Symmetry 3D Orbital Energy = -1.0007307 CGTF# 8 1.0000000 ---------------------------------------------------------------------------- GERMANIUM K(2)L(8)M(18)4S(2)4P(2), 3P (3333/333/3) Nuclear Charge = 32.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 2 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 K110 = -6.66666666666667d-01 K112 = -6.66666666666667d-02 ### Total Energy = -2066.6762158828 Virial Ratio = -2.0000000027 Kinetic Energy = 2066.6762103186 Potential Energy = -4133.3524262015 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 5074.6836913 767.6030342 168.1856701 Coeff.= 0.0624511 0.3737749 0.6843413 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 224.1244748 21.2507677 8.6427193 Coeff.= -0.1063780 0.7241734 0.3428250 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 17.4244382 2.8630249 1.1727978 Coeff.= -0.2303865 0.7331399 0.4003399 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.5407808 0.2259842 0.0829783 Coeff.= -0.1623904 0.6680615 0.4417344 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 293.1155659 67.4541773 19.5564102 Coeff.= 0.0897864 0.4457653 0.6176312 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 7.6854435 2.9709873 1.1544541 Coeff.= 0.2568349 0.5735905 0.2819914 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.0551361 0.3917481 0.1483730 Coeff.= 0.3057347 0.2663211 0.5524739 CGTF# 8: Type = 3d Primitives = 3 Expnt.= 24.2073006 6.1908219 1.5783353 Coeff.= 0.1582627 0.5118112 0.5854681 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -402.6015145 -51.8834509 -7.0763899 -0.5326808 CGTF# 1 0.9832504 -0.3335542 -0.1295488 -0.0329584 CGTF# 2 0.0568883 1.0329043 0.4781021 0.1146658 CGTF# 3 -0.0153938 0.0146869 -1.0935104 -0.3602893 CGTF# 4 0.0032448 -0.0016761 -0.0065078 1.0514480 P Symmetry 2P 3P 4P Orbital Energy = -45.9108211 -5.0461317 -0.2772684 CGTF# 5 0.9782949 0.4206093 0.0849739 CGTF# 6 0.0588549 -1.0616910 -0.2634291 CGTF# 7 -0.0074648 -0.0099394 1.0279355 D Symmetry 3D Orbital Energy = -1.4484416 CGTF# 8 1.0000000 ----------------------------------------------------------------------------- ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S (3333/333/3) Nuclear Charge = 33.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 3 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 K110 = -3.33333333333333d-01 K112 = -1.33333333333333d-01 ### Total Energy = -2225.0529474388 Virial Ratio = -2.0000000266 Kinetic Energy = 2225.0528882742 Potential Energy = -4450.1058357130 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 5407.8624178 818.0499166 179.2890464 Coeff.= 0.0623335 0.3733543 0.6847504 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 238.9131297 22.7197425 9.2521313 Coeff.= -0.1067050 0.7252912 0.3417626 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 18.7170522 3.0970239 1.2929960 Coeff.= -0.2332994 0.7385218 0.3954132 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.7904901 0.2758395 0.1025932 Coeff.= -0.1827828 0.6875996 0.4311031 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 314.8430923 72.5316220 21.0816459 Coeff.= 0.0891843 0.4446761 0.6185775 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 8.3284483 3.2424990 1.2866598 Coeff.= 0.2578294 0.5757869 0.2752531 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.1796950 0.4576108 0.0690081 Coeff.= 0.5477027 0.3071629 0.2623300 CGTF# 8: Type = 3d Primitives = 3 Expnt.= 27.3221329 7.0503072 1.8450109 Coeff.= 0.1549149 0.5117682 0.5818600 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -429.7862947 -56.0333939 -7.9205229 -0.6667667 CGTF# 1 0.9830827 -0.3345759 -0.1313662 -0.0360857 CGTF# 2 0.0573244 1.0330135 0.4836335 0.1275848 CGTF# 3 -0.0157981 0.0148361 -1.0953523 -0.3869805 CGTF# 4 0.0035797 -0.0018252 -0.0070628 1.0587914 P Symmetry 2P 3P 4P Orbital Energy = -49.8184499 -5.7697411 -0.3586516 CGTF# 5 0.9774149 0.4268912 0.0969818 CGTF# 6 0.0605479 -1.0631097 -0.3003874 CGTF# 7 -0.0084980 -0.0102511 1.0363735 D Symmetry 3D Orbital Energy = -1.9285636 CGTF# 8 1.0000000 ----------------------------------------------------------------------------- SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P (3333/333/3) Nuclear Charge = 34.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 4 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 K110 = -1.66666666666667d-01 K112 = -1.66666666666667d-02 ### Total Energy = -2390.1601904207 Virial Ratio = -2.0000000146 Kinetic Energy = 2390.1601555385 Potential Energy = -4780.3203459592 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 5751.8777509 870.1387073 190.7552718 Coeff.= 0.0622204 0.3729478 0.6851463 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 254.1723595 24.2375417 9.8831409 Coeff.= -0.1070148 0.7263668 0.3407335 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 20.0588069 3.3394810 1.4166249 Coeff.= -0.2363410 0.7461016 0.3885227 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.0477163 0.3285863 0.1228527 Coeff.= -0.2016027 0.7079622 0.4196220 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 337.3892104 77.8033927 22.6683938 Coeff.= 0.0886031 0.4436072 0.6195126 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 8.9923770 3.5213087 1.4195410 Coeff.= 0.2594260 0.5794292 0.2669494 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.5429915 0.2108528 0.0792891 Coeff.= 0.3307343 0.5376724 0.2537345 CGTF# 8: Type = 3d Primitives = 3 Expnt.= 30.5533199 7.9458314 2.1254988 Coeff.= 0.1521129 0.5117874 0.5787408 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -457.9044939 -60.3811156 -8.8263199 -0.8191593 CGTF# 1 0.9829189 -0.3355408 -0.1331678 -0.0389202 CGTF# 2 0.0577551 1.0331207 0.4890187 0.1395286 CGTF# 3 -0.0161936 0.0149551 -1.0971880 -0.4102437 CGTF# 4 0.0038860 -0.0019560 -0.0075608 1.0654919 P Symmetry 2P 3P 4P Orbital Energy = -53.9220296 -6.5529846 -0.3921148 CGTF# 5 0.9765804 0.4329659 0.1067168 CGTF# 6 0.0621010 -1.0644418 -0.3303009 CGTF# 7 -0.0092869 -0.0109637 1.0437975 D Symmetry 3D Orbital Energy = -2.4658826 CGTF# 8 1.0000000 ---------------------------------------------------------------------------- BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P (3333/333/3) Nuclear Charge = 35.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 2 1 Number of Open Shells 0 1 0 Open Shell Occupation Numbers 0 5 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 K110 = -6.66666666666667d-02 K112 = 5.33333333333333d-03 ### Total Energy = -2562.1928502937 Virial Ratio = -2.0000000371 Kinetic Energy = 2562.1927551166 Potential Energy = -5124.3856054103 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 6106.6200875 923.8536335 202.5809405 Coeff.= 0.0621126 0.3725598 0.6855243 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 269.9034837 25.8036148 10.5348589 Coeff.= -0.1073073 0.7274294 0.3397119 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 21.4490332 3.5902181 1.5424609 Coeff.= -0.2393852 0.7554574 0.3800396 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.3101837 0.3835467 0.1441379 Coeff.= -0.2174099 0.7218858 0.4133799 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 360.8051729 83.2817814 24.3208443 Coeff.= 0.0880255 0.4425106 0.6204865 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 9.6836355 3.8133591 1.5571211 Coeff.= 0.2609535 0.5833715 0.2587233 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.6328204 0.2461274 0.0922384 Coeff.= 0.3483666 0.5315287 0.2425509 CGTF# 8: Type = 3d Primitives = 3 Expnt.= 33.8961386 8.8757546 2.4189920 Coeff.= 0.1497630 0.5119070 0.5759475 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -486.9287550 -64.8994497 -9.7678617 -0.9751009 CGTF# 1 -0.9827614 -0.3364540 -0.1349246 -0.0413850 CGTF# 2 -0.0581708 1.0332326 0.4942522 0.1499930 CGTF# 3 0.0165682 0.0150355 -1.0990230 -0.4299132 CGTF# 4 -0.0041530 -0.0020658 -0.0079964 1.0713534 P Symmetry 2P 3P 4P Orbital Energy = -58.1945948 -7.3706124 -0.4462132 CGTF# 5 0.9757550 0.4388059 0.1158920 CGTF# 6 0.0636322 -1.0656879 -0.3581923 CGTF# 7 -0.0100279 -0.0117604 1.0512337 D Symmetry 3D Orbital Energy = -3.0352807 CGTF# 8 1.0000000 -------------------------------------------------------------------------------- KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S (3333/333/3) Nuclear Charge = 36.00 Symmetry Species S P D Number of CGTFs 4 3 1 Number of Closed Shells 4 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 = -2741.2467361180 Virial Ratio = -2.0000000021 Kinetic Energy = 2741.2467303641 Potential Energy = -5482.4934664821 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 3 Expnt.= 6472.1059920 979.1963633 214.7662414 Coeff.= 0.0620097 0.3721888 0.6858859 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 286.1064993 27.4180968 11.2073309 Coeff.= -0.1075834 0.7284722 0.3387055 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 22.8871031 3.8499466 1.6703832 Coeff.= -0.2423648 0.7659142 0.3705934 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.5784625 0.4411017 0.1666075 Coeff.= -0.2306438 0.7316678 0.4102910 CGTF# 5: Type = 2p Primitives = 3 Expnt.= 385.0755328 88.9631621 26.0378450 Coeff.= 0.0874590 0.4414117 0.6214712 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 10.4019346 4.1187978 1.6991836 Coeff.= 0.2623969 0.5873890 0.2507926 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.7272387 0.2845522 0.1070264 Coeff.= 0.3619967 0.5270610 0.2319245 CGTF# 8: Type = 3d Primitives = 3 Expnt.= 37.3554498 9.8413167 2.7257935 Coeff.= 0.1477555 0.5120930 0.5734237 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -516.8598984 -69.5887838 -10.7461251 -1.1358053 CGTF# 1 -0.9826099 -0.3373205 -0.1366223 -0.0435857 CGTF# 2 -0.0585722 1.0333486 0.4993472 0.1592706 CGTF# 3 0.0169260 0.0150840 -1.1008520 -0.4474189 CGTF# 4 -0.0043915 -0.0021607 -0.0083806 1.0767282 P Symmetry 2P 3P 4P Orbital Energy = -62.6365576 -8.2238604 -0.5130841 CGTF# 5 0.9749577 0.4446247 0.1234187 CGTF# 6 0.0650915 -1.0676008 -0.3814963 CGTF# 7 -0.0106527 -0.0105402 1.0584275 D Symmetry 3D Orbital Energy = -3.6381572 CGTF# 8 1.0000000 -------------------------------------------------------------------------------