------------------------------------------------------------------------------ POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S (4333/43) 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 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 = -598.5227443067 Virial Ratio = -1.9999999809 Kinetic Energy = 598.5227557325 Potential Energy = -1197.0455000392 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 5004.0681039 754.5040780 170.6393815 45.7141510 Coeff.= 0.0177713 0.1252750 0.4480018 0.5442792 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 68.2746424 7.1675807 2.8585839 Coeff.= -0.1007889 0.6176310 0.4537542 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 4.5637609 0.6980521 0.2750784 Coeff.= -0.2058312 0.7005057 0.4217007 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.2405105 0.0378627 0.0162978 Coeff.= -0.1469619 0.6855818 0.4109309 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 182.6213654 42.1887433 12.6410013 4.0931477 Coeff.= 0.0308499 0.1910742 0.5067862 0.4557642 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 1.5679651 0.5831833 0.2126007 Coeff.= 0.2837256 0.5637272 0.2790625 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -133.2957171 -14.4656733 -1.7440961 -0.1470624 CGTF# 1 0.9912218 -0.3135014 -0.1029328 -0.0202441 CGTF# 2 0.0306451 1.0352188 0.4000899 0.0702622 CGTF# 3 -0.0065769 0.0135365 -1.0658425 -0.2785137 CGTF# 4 0.0011135 -0.0012325 -0.0049402 1.0327539 P Symmetry 2P 3P Orbital Energy = -11.4914893 -0.9502470 CGTF# 5 0.9922016 0.3309220 CGTF# 6 0.0255865 -1.0456188 ------------------------------------------------------------------------------- CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S (4333/43) 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 = -676.0506332605 Virial Ratio = -1.9999999960 Kinetic Energy = 676.0506359892 Potential Energy = -1352.1012692497 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 5577.0447263 840.8964591 190.2491167 50.9970349 Coeff.= 0.0176625 0.1246214 0.4468189 0.5458830 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 76.0619262 8.0685967 3.2530897 Coeff.= -0.1018898 0.6198931 0.4513031 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 5.2565148 0.8335253 0.3448241 Coeff.= -0.2155711 0.7177789 0.4072005 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4053968 0.0628162 0.0251559 Coeff.= -0.1649583 0.6690530 0.4382263 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 208.5157531 48.2637051 14.5250310 4.7432507 Coeff.= 0.0300923 0.1880981 0.5053732 0.4582195 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 1.8668855 0.7119902 0.2691169 Coeff.= 0.2955318 0.5732918 0.2479151 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -149.1028732 -16.7965709 -2.2404899 -0.1950134 CGTF# 1 0.9909218 -0.3168580 -0.1090162 -0.0262409 CGTF# 2 0.0314205 1.0355188 0.4213720 0.0942671 CGTF# 3 -0.0071301 0.0143742 -1.0727997 -0.3370702 CGTF# 4 0.0014694 -0.0014886 -0.0043146 1.0473967 P Symmetry 2P 3P Orbital Energy = -13.6001874 -1.3362214 CGTF# 5 0.9911572 0.3545310 CGTF# 6 0.0272411 -1.0523036 ------------------------------------------------------------------------------- SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D (4333/43/4) 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 ### Total Energy = -758.9495089143 Virial Ratio = -1.9999999740 Kinetic Energy = 758.9495286245 Potential Energy = -1517.8990375388 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 6177.6285219 931.4524101 210.8059465 56.5416411 Coeff.= 0.0175779 0.1241161 0.4459150 0.5470931 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 84.3299787 9.0130802 3.6574136 Coeff.= -0.1028806 0.6240122 0.4472092 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.0131325 0.9649590 0.3977971 Coeff.= -0.2194286 0.7231521 0.4042799 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4790910 0.0717851 0.0281133 Coeff.= -0.1575348 0.6563693 0.4479936 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 235.0699238 54.4967944 16.4597713 5.4083211 Coeff.= 0.0296527 0.1866176 0.5054946 0.4581441 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.1722215 0.8308213 0.3138053 Coeff.= 0.3025098 0.5725848 0.2412125 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 11.1338159 2.8169207 0.8179952 0.2209359 Coeff.= 0.0624114 0.2708108 0.5125915 0.4729818 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -165.6132376 -19.0506629 -2.5595925 -0.2085654 CGTF# 1 0.9907133 -0.3198543 -0.1125809 -0.0268894 CGTF# 2 0.0318738 1.0361227 0.4313203 0.0956573 CGTF# 3 -0.0073200 0.0144943 -1.0761681 -0.3362516 CGTF# 4 0.0014883 -0.0014462 -0.0043897 1.0468886 P Symmetry 2P 3P Orbital Energy = -15.6359209 -1.5673558 CGTF# 5 0.9907081 0.3660332 CGTF# 6 0.0278016 -1.0557983 D Symmetry 3D Orbital Energy = -0.3344992 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F (4333/43/4) 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 = -847.5353662326 Virial Ratio = -1.9999999461 Kinetic Energy = 847.5354118875 Potential Energy = -1695.0707781201 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 6808.4259626 1026.5647179 232.4007937 62.3698712 Coeff.= 0.0175035 0.1236714 0.4451203 0.5481513 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 93.0447516 10.0093597 4.0807939 Coeff.= -0.1037631 0.6279918 0.4433260 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.8166099 1.1008453 0.4508988 Coeff.= -0.2214694 0.7247499 0.4042653 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.5427364 0.0792644 0.0305015 Coeff.= -0.1501112 0.6438723 0.4578078 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 262.8849669 61.0294758 18.4901999 6.1058342 Coeff.= 0.0293183 0.1855832 0.5059250 0.4575712 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.4967893 0.9549737 0.3599687 Coeff.= 0.3067120 0.5707698 0.2392729 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 13.6797386 3.5094180 1.0388791 0.2864547 Coeff.= 0.0619352 0.2729317 0.5166555 0.4599497 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -182.9593325 -21.3891185 -2.8630727 -0.2185476 CGTF# 1 0.9905373 -0.3225453 -0.1153498 -0.0269595 CGTF# 2 0.0322342 1.0367225 0.4385915 0.0948417 CGTF# 3 -0.0074398 0.0145234 -1.0786974 -0.3306362 CGTF# 4 0.0014741 -0.0013916 -0.0043923 1.0451750 P Symmetry 2P 3P Orbital Energy = -17.7555713 -1.7854735 CGTF# 5 0.9903925 0.3743621 CGTF# 6 0.0281633 -1.0584098 D Symmetry 3D Orbital Energy = -0.4284733 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F (4333/43/4) 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 = -941.9227226394 Virial Ratio = -1.9999999768 Kinetic Energy = 941.9227444890 Potential Energy = -1883.8454671284 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 7469.8411465 1126.2918925 255.0467122 68.4848412 Coeff.= 0.0174362 0.1232703 0.4444028 0.5491032 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 102.2008872 11.0585519 4.5250345 Coeff.= -0.1045558 0.6316157 0.4398308 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 7.6661011 1.2427459 0.5057398 Coeff.= -0.2227471 0.7253563 0.4047916 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6059063 0.0864531 0.0327526 Coeff.= -0.1437446 0.6330063 0.4664674 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 292.0792819 67.8900979 20.6255636 6.8395904 Coeff.= 0.0290438 0.1847788 0.5064401 0.4568583 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.8409188 1.0857360 0.4082965 Coeff.= 0.3097897 0.5690360 0.2385474 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 16.0388271 4.1561404 1.2416261 0.3437570 Coeff.= 0.0625045 0.2764340 0.5182373 0.4527340 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -201.1612246 -23.8364485 -3.1698403 -0.2276069 CGTF# 1 0.9903825 -0.3249766 -0.1176774 -0.0268748 CGTF# 2 0.0325408 1.0372875 0.4445023 0.0936416 CGTF# 3 -0.0075293 0.0145255 -1.0807827 -0.3241860 CGTF# 4 0.0014530 -0.0013409 -0.0043841 1.0433080 P Symmetry 2P 3P Orbital Energy = -19.9830543 -2.0068070 CGTF# 5 0.9901374 0.3811214 CGTF# 6 0.0284463 -1.0605736 D Symmetry 3D Orbital Energy = -0.4939127 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S (4333/43/4) 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 = -1042.2717406044 Virial Ratio = -1.9999999781 Kinetic Energy = 1042.2717634084 Potential Energy = -2084.5435040127 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 8158.9874884 1230.2020866 278.6432934 74.8634702 Coeff.= 0.0173834 0.1229571 0.4438492 0.5498241 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 111.8291684 12.1516225 4.9799142 Coeff.= -0.1052747 0.6361264 0.4355275 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 8.5783260 1.3790774 0.5413455 Coeff.= -0.2216849 0.7243425 0.4071482 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6323579 0.0831388 0.0309430 Coeff.= -0.1143218 0.5957813 0.4915108 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 321.9783637 74.9184797 22.8142778 7.5886831 Coeff.= 0.0289204 0.1847018 0.5076969 0.4549252 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.1849647 1.2008070 0.4376344 Coeff.= 0.3132427 0.5654770 0.2445233 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 16.3179590 4.2151315 1.2229647 0.3110832 Coeff.= 0.0696188 0.2925908 0.5112166 0.4645604 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -220.0084344 -26.1581627 -3.2574803 -0.2122564 CGTF# 1 0.9902773 -0.3271728 -0.1187511 -0.0251709 CGTF# 2 0.0326793 1.0379904 0.4444481 0.0844831 CGTF# 3 -0.0074759 0.0142033 -1.0807261 -0.3068545 CGTF# 4 0.0013364 -0.0010313 -0.0046583 1.0388813 P Symmetry 2P 3P Orbital Energy = -22.0878520 -2.0248157 CGTF# 5 0.9901996 0.3822122 CGTF# 6 0.0281854 -1.0610311 D Symmetry 3D Orbital Energy = -0.3437357 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S (4333/43/4) 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 = -1148.7025300427 Virial Ratio = -1.9999999588 Kinetic Energy = 1148.7025773242 Potential Energy = -2297.4051073669 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 8884.4508494 1339.5858343 303.4914381 81.5749286 Coeff.= 0.0173199 0.1225756 0.4431582 0.5507460 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 121.8354285 13.3157527 5.4765375 Coeff.= -0.1059186 0.6378851 0.4338702 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 9.5032182 1.5451589 0.6209864 Coeff.= -0.2238900 0.7248579 0.4066948 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.7322397 0.0999437 0.0368625 Coeff.= -0.1332309 0.6155560 0.4803634 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 354.6570028 82.6064472 25.2143270 8.4168334 Coeff.= 0.0286189 0.1836319 0.5075702 0.4552629 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.5880948 1.3675789 0.5116298 Coeff.= 0.3137677 0.5658765 0.2392111 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 20.9305034 5.5059562 1.6631705 0.4611662 Coeff.= 0.0637510 0.2824266 0.5196917 0.4432645 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -240.1320810 -29.0611486 -3.7963435 -0.2434807 CGTF# 1 0.9901232 -0.3291905 -0.1213658 -0.0263948 CGTF# 2 0.0330325 1.0383153 0.4534362 0.0905757 CGTF# 3 -0.0076463 0.0144813 -1.0839868 -0.3098644 CGTF# 4 0.0013987 -0.0012501 -0.0043459 1.0394020 P Symmetry 2P 3P Orbital Energy = -24.7643404 -2.4606699 CGTF# 5 0.9897532 0.3913655 CGTF# 6 0.0288557 -1.0639294 D Symmetry 3D Orbital Energy = -0.6150829 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D (4333/43/4) 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 = -1261.1648841547 Virial Ratio = -1.9999999350 Kinetic Energy = 1261.1649661734 Potential Energy = -2522.3298503281 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 9638.3266904 1453.2547986 329.3136393 88.5557867 Coeff.= 0.0172677 0.1222632 0.4425953 0.5514872 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 132.3071717 14.5252640 5.9870462 Coeff.= -0.1065143 0.6404283 0.4314718 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 10.4907533 1.7086356 0.6836366 Coeff.= -0.2245809 0.7258092 0.4064043 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8097648 0.1079828 0.0392555 Coeff.= -0.1291473 0.6075546 0.4871538 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 388.2525698 90.5125342 27.6841505 9.2673632 Coeff.= 0.0284282 0.1830978 0.5079971 0.4546792 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.9920385 1.5204451 0.5673275 Coeff.= 0.3160254 0.5651780 0.2380570 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 23.1370389 6.1178106 1.8447081 0.5037933 Coeff.= 0.0656195 0.2880427 0.5185964 0.4419409 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -260.9383500 -31.8801632 -4.1436753 -0.2524936 CGTF# 1 0.9900066 -0.3310376 -0.1230497 -0.0263329 CGTF# 2 0.0332560 1.0387605 0.4576395 0.0899433 CGTF# 3 -0.0077068 0.0144789 -1.0854969 -0.3051778 CGTF# 4 0.0013842 -0.0012175 -0.0043551 1.0381248 P Symmetry 2P 3P Orbital Energy = -27.3592251 -2.7182447 CGTF# 5 0.9895615 0.3961713 CGTF# 6 0.0290760 -1.0655225 D Symmetry 3D Orbital Energy = -0.6165278 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F (4333/43/4) 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 = -1380.0133513616 Virial Ratio = -1.9999999955 Kinetic Energy = 1380.0133575118 Potential Energy = -2760.0267088735 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 10422.6963452 1571.5208531 356.1830764 95.8224493 Coeff.= 0.0172201 0.1219785 0.4420826 0.5521601 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 143.2197076 15.7875627 6.5184718 Coeff.= -0.1070575 0.6427670 0.4292854 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 11.5246950 1.8781410 0.7479544 Coeff.= -0.2249149 0.7260774 0.4065995 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8858692 0.1155334 0.0414632 Coeff.= -0.1253210 0.6004364 0.4931402 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 423.2251304 98.7457774 30.2585715 10.1539044 Coeff.= 0.0282675 0.1826786 0.5084594 0.4540308 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.4155646 1.6799587 0.6252119 Coeff.= 0.3176719 0.5643504 0.2377621 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 25.5804716 6.7964653 2.0497557 0.5551106 Coeff.= 0.0668594 0.2919478 0.5180662 0.4400692 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -282.5961049 -34.8057079 -4.4929609 -0.2605483 CGTF# 1 0.9899027 -0.3327306 -0.1244930 -0.0261497 CGTF# 2 0.0334482 1.0391825 0.4611030 0.0889227 CGTF# 3 -0.0077504 0.0144614 -1.0867548 -0.2996888 CGTF# 4 0.0013640 -0.0011850 -0.0043484 1.0366943 P Symmetry 2P 3P Orbital Energy = -30.0592498 -2.9771032 CGTF# 5 0.9894051 0.4001506 CGTF# 6 0.0292494 -1.0668586 D Symmetry 3D Orbital Energy = -0.6384528 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F (4333/43/4) 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 = -1505.3389469045 Virial Ratio = -1.9999999946 Kinetic Energy = 1505.3389549817 Potential Energy = -3010.6779018862 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 11237.7483598 1694.4139827 384.1065845 103.3765447 Coeff.= 0.0171762 0.1217157 0.4416089 0.5527804 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 154.5714787 17.1029574 7.0715779 Coeff.= -0.1075559 0.6448905 0.4273135 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 12.6051088 2.0543653 0.8144576 Coeff.= -0.2250897 0.7261618 0.4068741 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9637625 0.1229790 0.0436060 Coeff.= -0.1217823 0.5939308 0.4986271 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 459.6334100 107.3199355 32.9419369 11.0782304 Coeff.= 0.0281255 0.1823225 0.5089110 0.4533952 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.8589324 1.8465572 0.6854552 Coeff.= 0.3190337 0.5635739 0.2377098 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 28.1509115 7.5113280 2.2662504 0.6096781 Coeff.= 0.0679009 0.2952225 0.5176801 0.4382728 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -305.1138963 -37.8473992 -4.8504921 -0.2681718 CGTF# 1 0.9898084 -0.3342897 -0.1257773 -0.0259263 CGTF# 2 0.0336196 1.0395781 0.4641206 0.0878165 CGTF# 3 -0.0077854 0.0144396 -1.0878584 -0.2941540 CGTF# 4 0.0013427 -0.0011544 -0.0043362 1.0352915 P Symmetry 2P 3P Orbital Energy = -32.8738892 -3.2429208 CGTF# 5 0.9892681 0.4036320 CGTF# 6 0.0293998 -1.0680383 D Symmetry 3D Orbital Energy = -0.6628759 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S (4333/43/4) 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 = -1637.2343417312 Virial Ratio = -1.9999999887 Kinetic Energy = 1637.2343603079 Potential Energy = -3274.4687020390 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 12078.1903950 1821.1357378 412.8989615 111.1729448 Coeff.= 0.0171451 0.1215330 0.4412908 0.5531845 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 166.4035238 18.4553392 7.6281248 Coeff.= -0.1080175 0.6482135 0.4242024 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 13.7620427 2.2171024 0.8515825 Coeff.= -0.2240073 0.7296613 0.4042763 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9018621 0.0968565 0.0346680 Coeff.= -0.0904398 0.5549610 0.5218669 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 496.7108479 116.0530385 35.6757025 12.0166978 Coeff.= 0.0280750 0.1824258 0.5098625 0.4519287 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.2961224 1.9906679 0.7192438 Coeff.= 0.3217776 0.5622968 0.2407648 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 28.5803283 7.5989038 2.2389034 0.5621586 Coeff.= 0.0738836 0.3080960 0.5122990 0.4471277 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -328.2366623 -40.7232378 -4.9472279 -0.2226934 CGTF# 1 0.9897622 -0.3357151 -0.1262708 -0.0211522 CGTF# 2 0.0336238 1.0401308 0.4625823 0.0693488 CGTF# 3 -0.0076286 0.0140720 -1.0874957 -0.2414706 CGTF# 4 0.0010665 -0.0009209 -0.0042550 1.0238540 P Symmetry 2P 3P Orbital Energy = -35.5260120 -3.2637849 CGTF# 5 0.9893512 0.4035012 CGTF# 6 0.0291748 -1.0680720 D Symmetry 3D Orbital Energy = -0.4192844 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S (4333/43/4) 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 = -1776.0292577690 Virial Ratio = -2.0000000135 Kinetic Energy = 1776.0292337152 Potential Energy = -3552.0584914841 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 12959.6895507 1954.0475653 443.1085337 119.3454166 Coeff.= 0.0170981 0.1212486 0.4407661 0.5538801 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 178.5924678 19.8928621 8.2425322 Coeff.= -0.1084374 0.6485998 0.4239024 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 14.9054714 2.4266525 0.9537633 Coeff.= -0.2250544 0.7258290 0.4076771 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.1228890 0.1373675 0.0476616 Coeff.= -0.1153795 0.5824106 0.5083569 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 536.7218466 125.4827142 38.6329133 13.0392425 Coeff.= 0.0278897 0.1817737 0.5097893 0.4521461 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.8049950 2.2008019 0.8129307 Coeff.= 0.3210407 0.5621026 0.2382721 CGTF# 7: Type = 3d Primitives = 4 Expnt.= 33.6932437 9.0558993 2.7362336 0.7296822 Coeff.= 0.0694705 0.3002407 0.5172299 0.4348734 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -352.7239178 -44.2743484 -5.5873843 -0.2820875 CGTF# 1 0.9896442 -0.3370633 -0.1279418 -0.0253684 CGTF# 2 0.0339085 1.0403001 0.4690255 0.0853383 CGTF# 3 -0.0078335 0.0143846 -1.0896697 -0.2829039 CGTF# 4 0.0012967 -0.0010977 -0.0042946 1.0325547 P Symmetry 2P 3P Orbital Energy = -38.8419657 -3.7923823 CGTF# 5 0.9890448 0.4093399 CGTF# 6 0.0296391 -1.0699955 D Symmetry 3D Orbital Energy = -0.7231940 CGTF# 7 1.0000000 ------------------------------------------------------------------------------- GALLIUM K(2)L(8)M(18)4S(2)4P(1), 2P (4333/433/4) 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 = -1921.3487768775 Virial Ratio = -2.0000000026 Kinetic Energy = 1921.3487718862 Potential Energy = -3842.6975487637 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 13873.7152725 2091.8605100 474.4328328 127.8218288 Coeff.= 0.0170524 0.1209708 0.4402475 0.5545663 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 191.2104273 21.3854828 8.8846922 Coeff.= -0.1088390 0.6487942 0.4237704 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 16.0946012 2.6465789 1.0654112 Coeff.= -0.2270616 0.7241617 0.4092141 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.3321329 0.1852617 0.0664362 Coeff.= -0.1438728 0.6380156 0.4646309 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 580.2530095 135.7488814 41.8614613 14.1658353 Coeff.= 0.0275748 0.1804032 0.5086974 0.4539823 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 6.3717438 2.4573433 0.9435534 Coeff.= 0.3168138 0.5577745 0.2419042 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3066165 0.1092111 0.0393044 Coeff.= 0.2446515 0.5461263 0.3443677 CGTF# 8: Type = 3d Primitives = 4 Expnt.= 39.0860642 10.6029827 3.2695227 0.9145774 Coeff.= 0.0658388 0.2932378 0.5208035 0.4262084 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -378.2066439 -48.0836080 -6.3513335 -0.4154402 CGTF# 1 0.9895218 -0.3383067 -0.1297137 -0.0302280 CGTF# 2 0.0342113 1.0404223 0.4750058 0.1031736 CGTF# 3 -0.0080825 0.0147532 -1.0915119 -0.3316975 CGTF# 4 0.0015631 -0.0013075 -0.0048602 1.0443235 P Symmetry 2P 3P 4P Orbital Energy = -42.4147536 -4.4420411 -0.2041889 CGTF# 5 0.9883034 0.4155802 0.0689910 CGTF# 6 0.0313207 -1.0708940 -0.2148797 CGTF# 7 -0.0029107 -0.0052784 1.0189362 D Symmetry 3D Orbital Energy = -1.1400498 CGTF# 8 1.0000000 ------------------------------------------------------------------------------- GERMANIUM K(2)L(8)M(18)4S(2)4P(2), 3P (4333/433/4) 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 = -2073.3436141204 Virial Ratio = -1.9999999756 Kinetic Energy = 2073.3436647288 Potential Energy = -4146.6872788492 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 14819.4153869 2234.4489610 506.8452400 136.5934822 Coeff.= 0.0170090 0.1207066 0.4397520 0.5552217 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 204.2601972 22.9316802 9.5522001 Coeff.= -0.1092211 0.6489635 0.4236529 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 17.3324344 2.8746694 1.1819082 Coeff.= -0.2296391 0.7262815 0.4073408 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.5637845 0.2330466 0.0851765 Coeff.= -0.1667477 0.6667743 0.4456839 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 624.9447188 146.2908999 45.1776500 15.3224106 Coeff.= 0.0273162 0.1793084 0.5079594 0.4552642 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 6.9383716 2.7045856 1.0646397 Coeff.= 0.3166874 0.5577910 0.2380348 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3760393 0.1423290 0.0535105 Coeff.= 0.2899401 0.5475440 0.2870527 CGTF# 8: Type = 3d Primitives = 4 Expnt.= 44.5970149 12.1909958 3.8194467 1.1076228 Coeff.= 0.0631177 0.2879893 0.5239196 0.4190045 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -404.5991676 -52.0663563 -7.1527571 -0.5456253 CGTF# 1 0.9894037 -0.3394669 -0.1315626 -0.0338864 CGTF# 2 0.0345049 1.0405399 0.4808162 0.1175070 CGTF# 3 -0.0083103 0.0150658 -1.0934045 -0.3647679 CGTF# 4 0.0017676 -0.0014614 -0.0052621 1.0531096 P Symmetry 2P 3P 4P Orbital Energy = -46.1587754 -5.1260799 -0.2828502 CGTF# 5 0.9877480 0.4220514 0.0846790 CGTF# 6 0.0324247 -1.0726383 -0.2638904 CGTF# 7 -0.0035521 -0.0058331 1.0284945 D Symmetry 3D Orbital Energy = -1.5861076 CGTF# 8 1.0000000 ------------------------------------------------------------------------------- ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S (4333/433/4) 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 = -2232.1118062348 Virial Ratio = -1.9999999771 Kinetic Energy = 2232.1118572852 Potential Energy = -4464.2236635200 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 15796.8864995 2381.8267089 540.3497411 145.6614860 Coeff.= 0.0169676 0.1204543 0.4392765 0.5558505 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 217.7419968 24.5315662 10.2452608 Coeff.= -0.1095839 0.6491130 0.4235451 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 18.6186073 3.1110980 1.3025031 Coeff.= -0.2325219 0.7312509 0.4029160 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.8072132 0.2821469 0.1045856 Coeff.= -0.1863846 0.6860191 0.4349603 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 671.5059177 157.2772021 48.6366943 16.5313811 Coeff.= 0.0270612 0.1782101 0.5071888 0.4565992 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 7.5241788 2.9600121 1.1887267 Coeff.= 0.3175684 0.5590471 0.2323144 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.4509998 0.1763460 0.0680817 Coeff.= 0.3224569 0.5433330 0.2516502 CGTF# 8: Type = 3d Primitives = 4 Expnt.= 50.2618405 13.8291361 4.3890637 1.3094535 Coeff.= 0.0609824 0.2839009 0.5266782 0.4128509 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -431.9047017 -56.2247974 -7.9943282 -0.6789733 CGTF# 1 0.9892893 -0.3405554 -0.1334267 -0.0369204 CGTF# 2 0.0347911 1.0406527 0.4864487 0.1299235 CGTF# 3 -0.0085244 0.0153372 -1.0952911 -0.3899518 CGTF# 4 0.0019387 -0.0015856 -0.0056250 1.0601669 P Symmetry 2P 3P 4P Orbital Energy = -50.0764793 -5.8479567 -0.3650212 CGTF# 5 0.9871993 0.4285155 0.0973665 CGTF# 6 0.0334921 -1.0745740 -0.3034052 CGTF# 7 -0.0040655 -0.0058056 1.0376259 D Symmetry 3D Orbital Energy = -2.0664999 CGTF# 8 1.0000000 ------------------------------------------------------------------------------- SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P (4333/433/4) 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 = -2397.6247692156 Virial Ratio = -1.9999999677 Kinetic Energy = 2397.6248467354 Potential Energy = -4795.2496159511 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 16806.4668816 2534.0472045 574.9563949 155.0285234 Coeff.= 0.0169277 0.1202107 0.4388162 0.5564597 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 231.6557250 26.1858850 10.9646982 Coeff.= -0.1099284 0.6492188 0.4234705 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 19.9526967 3.3567451 1.4273567 Coeff.= -0.2355377 0.7380670 0.3968655 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.0594106 0.3343568 0.1247000 Coeff.= -0.2045272 0.7062052 0.4233501 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 719.7883965 168.6723538 52.2270380 17.7881908 Coeff.= 0.0268198 0.1771649 0.5064596 0.4578658 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 8.1286952 3.2227841 1.3133232 Coeff.= 0.3192431 0.5613760 0.2251942 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.5411869 0.2094105 0.0789487 Coeff.= 0.3399608 0.5343873 0.2481361 CGTF# 8: Type = 3d Primitives = 4 Expnt.= 56.1425684 15.5349499 4.9848930 1.5225277 Coeff.= 0.0591917 0.2804414 0.5290497 0.4077013 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -460.1478520 -60.5818823 -8.8986917 -0.8309560 CGTF# 1 0.9891773 -0.3415828 -0.1352705 -0.0397061 CGTF# 2 0.0350740 1.0407573 0.4919340 0.1414952 CGTF# 3 -0.0087351 0.0155852 -1.0971545 -0.4123213 CGTF# 4 0.0020970 -0.0016963 -0.0059754 1.0667118 P Symmetry 2P 3P 4P Orbital Energy = -54.1909120 -6.6305711 -0.3986921 CGTF# 5 0.9866868 0.4347613 0.1073689 CGTF# 6 0.0344500 -1.0763718 -0.3344295 CGTF# 7 -0.0044428 -0.0063273 1.0454220 D Symmetry 3D Orbital Energy = -2.6051850 CGTF# 8 1.0000000 ------------------------------------------------------------------------------- BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P (4333/433/4) 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 = -2570.0772703111 Virial Ratio = -1.9999999458 Kinetic Energy = 2570.0774096903 Potential Energy = -5140.1546800014 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 17847.6978153 2691.0385422 610.6512346 164.6911814 Coeff.= 0.0168898 0.1199789 0.4383762 0.5570414 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 246.0022687 27.8936015 11.7093318 Coeff.= -0.1102541 0.6493378 0.4233761 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 21.3346110 3.6111084 1.5550663 Coeff.= -0.2385631 0.7465068 0.3893637 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.3180103 0.3889876 0.1459031 Coeff.= -0.2197572 0.7198707 0.4171197 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 769.9310467 180.5099444 55.9598769 19.0973915 Coeff.= 0.0265836 0.1761278 0.5057133 0.4591566 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 8.7566030 3.4978717 1.4423863 Coeff.= 0.3210263 0.5638186 0.2181588 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.6343449 0.2461032 0.0923241 Coeff.= 0.3540348 0.5289709 0.2398144 CGTF# 8: Type = 3d Primitives = 4 Expnt.= 62.2141560 17.3003834 5.6036432 1.7452275 Coeff.= 0.0577056 0.2776102 0.5312063 0.4031263 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -489.3010917 -65.1102907 -9.8395931 -0.9865750 CGTF# 1 0.9890695 -0.3425540 -0.1370671 -0.0421462 CGTF# 2 0.0353473 1.0408617 0.4972571 0.1516769 CGTF# 3 -0.0089351 0.0157979 -1.0989997 -0.4314249 CGTF# 4 0.0022357 -0.0017907 -0.0062979 1.0724853 P Symmetry 2P 3P 4P Orbital Energy = -58.4748841 -7.4483264 -0.4530331 CGTF# 5 0.9861811 0.4407753 0.1167010 CGTF# 6 0.0353879 -1.0780763 -0.3630348 CGTF# 7 -0.0047950 -0.0069495 1.0531396 D Symmetry 3D Orbital Energy = -3.1767543 CGTF# 8 1.0000000 ------------------------------------------------------------------------------- KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S (4333/433/4) 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 = -2749.5648472069 Virial Ratio = -1.9999999796 Kinetic Energy = 2749.5649033500 Potential Energy = -5499.1297505569 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 4 Expnt.= 18920.6161747 2852.8079309 647.4349294 174.6495092 Coeff.= 0.0168537 0.1197579 0.4379555 0.5575974 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 260.7815542 29.6546870 12.4790617 Coeff.= -0.1105622 0.6494728 0.4232608 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 22.7639385 3.8747510 1.6854564 Coeff.= -0.2415326 0.7559824 0.3809551 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.5833331 0.4463203 0.1683150 Coeff.= -0.2325376 0.7294539 0.4140328 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 821.9000068 192.7814682 59.8322564 20.4578152 Coeff.= 0.0263547 0.1751138 0.5049735 0.4604351 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 9.4077977 3.7854260 1.5757864 Coeff.= 0.3228558 0.5662049 0.2114193 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.7314707 0.2857413 0.1074785 Coeff.= 0.3652557 0.5251182 0.2310022 CGTF# 8: Type = 3d Primitives = 4 Expnt.= 68.4909252 19.1291900 6.2466104 1.9779392 Coeff.= 0.0564421 0.2752345 0.5331742 0.3990361 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -519.3650956 -69.8102584 -10.8177850 -1.1470401 CGTF# 1 0.9889658 -0.3434746 -0.1388032 -0.0443353 CGTF# 2 0.0356110 1.0409666 0.5024265 0.1607408 CGTF# 3 -0.0091264 0.0159796 -1.1008236 -0.4485104 CGTF# 4 0.0023600 -0.0018732 -0.0065948 1.0777970 P Symmetry 2P 3P 4P Orbital Energy = -62.9286937 -8.3022386 -0.5201638 CGTF# 5 0.9856945 0.4467618 0.1243718 CGTF# 6 0.0362743 -1.0804186 -0.3869079 CGTF# 7 -0.0050764 -0.0056350 1.0605511 D Symmetry 3D Orbital Energy = -3.7823942 CGTF# 8 1.0000000 -------------------------------------------------------------------------------