------------------------------------------------------------------------------------ POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S (5333/53) 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 = -598.9848660117 Virial Ratio = -2.0000000328 Kinetic Energy = 598.9848463907 Potential Energy = -1197.9697124025 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 13102.2008256 1970.6612536 447.8210172 125.8848402 38.6987951 Coeff.= 0.0054136 0.0405458 0.1834998 0.4742028 0.4375708 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 65.9861972 7.3183680 2.8991708 Coeff.= -0.1015690 0.6047086 0.4688487 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 4.5562968 0.6990623 0.2755757 Coeff.= -0.2055736 0.6985329 0.4237446 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.2411702 0.0377489 0.0162537 Coeff.= -0.1483020 0.6875125 0.4092434 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 361.2720761 84.6800065 26.4713562 9.2662251 3.3424529 Coeff.= 0.0101959 0.0733702 0.2704184 0.5077565 0.3309119 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 1.5100478 0.5657751 0.2082110 Coeff.= 0.3044221 0.5548253 0.2669869 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -133.4702541 -14.4793510 -1.7466416 -0.1471958 CGTF# 1 0.9942482 -0.3162250 -0.1038218 -0.0203095 CGTF# 2 0.0196434 1.0390655 0.4014956 0.0704391 CGTF# 3 -0.0038075 0.0130708 -1.0660951 -0.2765157 CGTF# 4 0.0006358 -0.0011432 -0.0046144 1.0323417 P Symmetry 2P 3P Orbital Energy = -11.5134841 -0.9530442 CGTF# 5 0.9956689 0.3312383 CGTF# 6 0.0140010 -1.0492280 ------------------------------------------------------------------------------------ CALCIUM K(2)L(8)3S(2)3P(6)4S(2), 1S (5333/53) 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 = -676.5591787498 Virial Ratio = -2.0000000051 Kinetic Energy = 676.5591753294 Potential Energy = -1353.1183540792 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 14613.6897449 2197.9640331 499.5081683 140.4912776 43.2127546 Coeff.= 0.0053741 0.0402653 0.1824936 0.4730495 0.4397115 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 73.5056865 8.2425028 3.3016419 Coeff.= -0.1027074 0.6063029 0.4670995 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 5.2481718 0.8349646 0.3456446 Coeff.= -0.2152651 0.7151712 0.4098666 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4060759 0.0627656 0.0251400 Coeff.= -0.1651285 0.6695965 0.4376097 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 413.1916152 96.9523041 30.3762091 10.6856966 3.8823812 Coeff.= 0.0098811 0.0716094 0.2668639 0.5076891 0.3339068 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 1.7993764 0.6923169 0.2637794 Coeff.= 0.3165102 0.5629998 0.2367677 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -149.2948750 -16.8113954 -2.2431843 -0.1952230 CGTF# 1 0.9940386 -0.3196487 -0.1099684 -0.0264254 CGTF# 2 0.0201818 1.0394633 0.4229010 0.0946345 CGTF# 3 -0.0041360 0.0138944 -1.0730886 -0.3365707 CGTF# 4 0.0008414 -0.0013738 -0.0039433 1.0473440 P Symmetry 2P 3P Orbital Energy = -13.6234836 -1.3393423 CGTF# 5 0.9950573 0.3549661 CGTF# 6 0.0150097 -1.0563686 ------------------------------------------------------------------------------------ SCANDIUM K(2)L(8)3S(2)3P(6)4S(2)3D(1), 2D (5333/53/5) 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 = -759.5143124547 Virial Ratio = -1.9999999666 Kinetic Energy = 759.5143378145 Potential Energy = -1519.0286502692 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 16196.1610362 2435.9425936 553.6197880 155.7822515 47.9464552 Coeff.= 0.0053438 0.0400509 0.1817347 0.4721881 0.4412910 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 81.4992817 9.2088965 3.7134268 Coeff.= -0.1037165 0.6100651 0.4633873 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.0033270 0.9665221 0.3988471 Coeff.= -0.2191242 0.7205021 0.4069665 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.4812014 0.0717849 0.0281446 Coeff.= -0.1581733 0.6586650 0.4456529 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 466.3802869 109.5256260 34.3790218 12.1427080 4.4338319 Coeff.= 0.0096905 0.0706111 0.2652260 0.5082559 0.3342094 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.0971437 0.8101605 0.3084596 Coeff.= 0.3223106 0.5618363 0.2315604 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 19.2463432 5.1196123 1.6560288 0.5405462 0.1621908 Coeff.= 0.0270353 0.1380298 0.3487859 0.4859437 0.3436049 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -165.8238342 -19.0672914 -2.5638456 -0.2093898 CGTF# 1 0.9938946 -0.3226943 -0.1135670 -0.0271240 CGTF# 2 0.0204964 1.0401433 0.4328796 0.0962776 CGTF# 3 -0.0042480 0.0140093 -1.0764448 -0.3360591 CGTF# 4 0.0008536 -0.0013309 -0.0040358 1.0469116 P Symmetry 2P 3P Orbital Energy = -15.6613317 -1.5720599 CGTF# 5 0.9947628 0.3665026 CGTF# 6 0.0154548 -1.0600180 D Symmetry 3D Orbital Energy = -0.3416813 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ TITANIUM K(2)L(8)3S(2)3P(6)4S(2)3D(2), 3F (5333/53/5) 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 = -848.1607288225 Virial Ratio = -1.9999999956 Kinetic Energy = 848.1607325132 Potential Energy = -1696.3214613357 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 17857.5475064 2685.7952987 610.4363408 171.8423293 52.9226734 Coeff.= 0.0053175 0.0398646 0.1810754 0.4714366 0.4426560 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 89.9277906 10.2276230 4.1444872 Coeff.= -0.1046117 0.6137997 0.4597685 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 6.8049378 1.1026788 0.4522498 Coeff.= -0.2211655 0.7220016 0.4070411 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.5457193 0.0793560 0.0305728 Coeff.= -0.1509036 0.6473492 0.4543577 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 522.1129736 122.7017912 38.5762738 13.6727984 5.0119993 Coeff.= 0.0095426 0.0698593 0.2641351 0.5088774 0.3339859 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.4131938 0.9328864 0.3543972 Coeff.= 0.3255795 0.5600593 0.2304259 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 23.4713427 6.3350324 2.0772636 0.6906615 0.2109615 Coeff.= 0.0265303 0.1379447 0.3531694 0.4865150 0.3301470 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -183.1893456 -21.4076937 -2.8688484 -0.2197966 CGTF# 1 0.9937735 -0.3254290 -0.1163638 -0.0272354 CGTF# 2 0.0207464 1.0408095 0.4402086 0.0956144 CGTF# 3 -0.0043185 0.0140346 -1.0789687 -0.3309734 CGTF# 4 0.0008466 -0.0012778 -0.0040715 1.0453318 P Symmetry 2P 3P Orbital Energy = -17.7832855 -1.7916873 CGTF# 5 0.9945414 0.3748508 CGTF# 6 0.0157884 -1.0627212 D Symmetry 3D Orbital Energy = -0.4376901 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ VANADIUM K(2)L(8)3S(2)3P(6)4S(2)3D(3), 4F (5333/53/5) 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 = -942.6134507443 Virial Ratio = -1.9999999503 Kinetic Energy = 942.6134975722 Potential Energy = -1885.2269483165 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 19599.8815190 2947.8058949 670.0168873 188.6868308 58.1451492 Coeff.= 0.0052938 0.0396970 0.1804827 0.4707607 0.4438787 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 98.7849428 11.3001100 4.5967428 Coeff.= -0.1054142 0.6172408 0.4564720 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 7.6523269 1.2449344 0.5074622 Coeff.= -0.2224476 0.7224918 0.4076779 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6096824 0.0866980 0.0328787 Coeff.= -0.1446560 0.6373283 0.4622812 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 580.6276338 136.5391336 42.9874416 15.2834602 5.6204120 Coeff.= 0.0094199 0.0692446 0.2633108 0.5094574 0.3336162 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 2.7485665 1.0622263 0.4024615 Coeff.= 0.3277914 0.5585185 0.2303025 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 27.3629369 7.4553619 2.4638567 0.8251435 0.2526322 Coeff.= 0.0266380 0.1399399 0.3575426 0.4849421 0.3232052 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -201.4116621 -23.8573283 -3.1774249 -0.2292938 CGTF# 1 0.9936669 -0.3278994 -0.1187167 -0.0271938 CGTF# 2 0.0209598 1.0414334 0.4461820 0.0945555 CGTF# 3 -0.0043712 0.0140347 -1.0810512 -0.3251216 CGTF# 4 0.0008357 -0.0012293 -0.0040992 1.0436114 P Symmetry 2P 3P Orbital Energy = -20.0134421 -2.0147877 CGTF# 5 0.9943543 0.3816310 CGTF# 6 0.0160722 -1.0649528 D Symmetry 3D Orbital Energy = -0.5055648 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ CHROMIUM K(2)L(8)3S(2)3P(6)4S(1)3D(5), 7S (5333/53/5) 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 = -1043.0509337597 Virial Ratio = -1.9999999619 Kinetic Energy = 1043.0509734722 Potential Energy = -2086.1019072318 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 21412.5576330 3220.4112085 732.0075465 206.2122853 63.5876123 Coeff.= 0.0052758 0.0395700 0.1800402 0.4702625 0.4447612 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 108.1056381 12.4154831 5.0591635 Coeff.= -0.1061325 0.6217102 0.4522208 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 8.5613599 1.3810924 0.5435972 Coeff.= -0.2214567 0.7217141 0.4097454 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.6463263 0.0826245 0.0311478 Coeff.= -0.1181654 0.6199369 0.4669406 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 640.5863834 150.7176046 47.5084209 16.9350760 6.2411948 Coeff.= 0.0093529 0.0689788 0.2633877 0.5103404 0.3320014 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.0885004 1.1792741 0.4337440 Coeff.= 0.3291432 0.5549412 0.2381683 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 27.5566747 7.4678038 2.4341608 0.7823971 0.2198781 Coeff.= 0.0306139 0.1559404 0.3698802 0.4706025 0.3395492 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -220.2838212 -26.1861300 -3.2735148 -0.2181213 CGTF# 1 0.9935966 -0.3301199 -0.1198026 -0.0256027 CGTF# 2 0.0210547 1.0421802 0.4460964 0.0863496 CGTF# 3 -0.0043382 0.0137167 -1.0809650 -0.3075930 CGTF# 4 0.0007736 -0.0009333 -0.0044107 1.0390755 P Symmetry 2P 3P Orbital Energy = -22.1257140 -2.0409170 CGTF# 5 0.9943400 0.3827375 CGTF# 6 0.0160710 -1.0653365 D Symmetry 3D Orbital Energy = -0.3641865 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ MANGANESE K(2)L(8)3S(2)3P(6)4S(2)3D(5), 6S (5333/53/5) 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 = -1149.5387815844 Virial Ratio = -1.9999999911 Kinetic Energy = 1149.5387917822 Potential Energy = -2299.0775733666 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 23325.8553227 3508.1366250 797.4404397 224.7233998 69.3278140 Coeff.= 0.0052532 0.0394095 0.1794660 0.4695961 0.4459680 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 117.7831529 13.6065125 5.5652797 Coeff.= -0.1067904 0.6232790 0.4507659 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 9.4849633 1.5481107 0.6235140 Coeff.= -0.2236024 0.7218722 0.4096919 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.7370241 0.1007227 0.0371589 Coeff.= -0.1343164 0.6201245 0.4762386 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 706.0906432 166.2139618 52.4555182 18.7475240 6.9284183 Coeff.= 0.0092280 0.0683058 0.2622099 0.5104962 0.3326435 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.4771492 1.3409667 0.5050502 Coeff.= 0.3303179 0.5559806 0.2316964 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 35.4252893 9.7819952 3.2675612 1.1028769 0.3374459 Coeff.= 0.0269842 0.1438313 0.3642169 0.4816012 0.3144480 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -240.4262048 -29.0874432 -3.8081709 -0.2459989 CGTF# 1 0.9934884 -0.3321803 -0.1224494 -0.0267982 CGTF# 2 0.0213024 1.0425609 0.4552297 0.0917228 CGTF# 3 -0.0044399 0.0139894 -1.0842514 -0.3120465 CGTF# 4 0.0008067 -0.0011440 -0.0041285 1.0399948 P Symmetry 2P 3P Orbital Energy = -24.8009164 -2.4727572 CGTF# 5 0.9940573 0.3919124 CGTF# 6 0.0165267 -1.0683970 D Symmetry 3D Orbital Energy = -0.6323309 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ IRON K(2)L(8)3S(2)3P(6)4S(2)3D(6), 5D (5333/53/5) 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 = -1262.0839848201 Virial Ratio = -1.9999999807 Kinetic Energy = 1262.0840091756 Potential Energy = -2524.1679939957 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 25311.8237483 3806.7974245 865.3619638 243.9381894 75.2940733 Coeff.= 0.0052351 0.0392809 0.1790095 0.4690698 0.4469076 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 127.9162683 14.8423625 6.0849473 Coeff.= -0.1073922 0.6257272 0.4484723 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 10.4699536 1.7120655 0.6867296 Coeff.= -0.2243126 0.7227492 0.4094713 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8160161 0.1091217 0.0396783 Coeff.= -0.1304998 0.6129579 0.4823465 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 773.5481163 182.1732450 57.5519402 20.6158741 7.6350511 Coeff.= 0.0091418 0.0678753 0.2616609 0.5108767 0.3323925 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 3.8719343 1.4928012 0.5606981 Coeff.= 0.3318830 0.5554233 0.2310261 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 38.9688317 10.8002382 3.6137076 1.2131608 0.3652266 Coeff.= 0.0278797 0.1485847 0.3690856 0.4775192 0.3140491 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -261.2563022 -31.9103229 -4.1588265 -0.2557569 CGTF# 1 0.9934078 -0.3340566 -0.1241570 -0.0267974 CGTF# 2 0.0214588 1.0430496 0.4594909 0.0913027 CGTF# 3 -0.0044759 0.0139874 -1.0857621 -0.3080425 CGTF# 4 0.0008001 -0.0011139 -0.0041690 1.0388705 P Symmetry 2P 3P Orbital Energy = -27.4000059 -2.7335199 CGTF# 5 0.9939101 0.3967566 CGTF# 6 0.0167550 -1.0700431 D Symmetry 3D Orbital Energy = -0.6382362 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ COBALT K(2)L(8)3S(2)3P(6)4S(2)3D(7), 4F (5333/53/5) 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 = -1381.0207278212 Virial Ratio = -1.9999999608 Kinetic Energy = 1381.0207819767 Potential Energy = -2762.0415097980 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 27378.6839741 4117.6175646 936.0476625 263.9368289 81.5061954 Coeff.= 0.0052185 0.0391632 0.1785926 0.4685906 0.4477621 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 138.4776639 16.1318142 6.6258302 Coeff.= -0.1079398 0.6280035 0.4463561 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 11.5013281 1.8820248 0.7515981 Coeff.= -0.2246604 0.7229894 0.4096885 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.8932612 0.1171092 0.0420272 Coeff.= -0.1268761 0.6061625 0.4881795 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 843.7603562 198.7864378 62.8597356 22.5637448 8.3715215 Coeff.= 0.0090686 0.0675174 0.2612559 0.5112432 0.3320458 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.2858821 1.6511371 0.6184301 Coeff.= 0.3329171 0.5548126 0.2310751 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 42.9284180 11.9426249 4.0046653 1.3414552 0.4001161 Coeff.= 0.0284400 0.1518164 0.3725140 0.4747696 0.3128210 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -282.9387383 -34.8398747 -4.5115145 -0.2644816 CGTF# 1 0.9933359 -0.3357759 -0.1256211 -0.0266696 CGTF# 2 0.0215942 1.0435106 0.4630059 0.0904572 CGTF# 3 -0.0045020 0.0139708 -1.0870201 -0.3032170 CGTF# 4 0.0007900 -0.0010843 -0.0041915 1.0375828 P Symmetry 2P 3P Orbital Energy = -30.1043937 -2.9956417 CGTF# 5 0.9937853 0.4007661 CGTF# 6 0.0169491 -1.0714175 D Symmetry 3D Orbital Energy = -0.6646393 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ NICKEL K(2)L(8)3S(2)3P(6)4S(2)3D(8), 3F (5333/53/5) 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 = -1506.4406991786 Virial Ratio = -1.9999999763 Kinetic Energy = 1506.4407349390 Potential Energy = -3012.8814341176 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 29525.8210469 4440.5045894 1009.4805324 284.7171572 87.9642185 Coeff.= 0.0052034 0.0390561 0.1782124 0.4681509 0.4485406 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 149.4652411 17.4752847 7.1886822 Coeff.= -0.1084415 0.6300871 0.4444310 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 12.5789276 2.0587869 0.8187259 Coeff.= -0.2248507 0.7230195 0.4100133 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9723293 0.1250555 0.0443239 Coeff.= -0.1235301 0.5998625 0.4936352 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 916.8616950 216.0855080 68.3889686 24.5948069 9.1395073 Coeff.= 0.0090039 0.0672037 0.2609252 0.5115802 0.3316899 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 4.7192809 1.8164634 0.6784719 Coeff.= 0.3337409 0.5542706 0.2312814 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 47.0924549 13.1459963 4.4168749 1.4772159 0.4372960 Coeff.= 0.0289091 0.1545574 0.3753914 0.4724894 0.3115446 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -305.4822028 -37.8858906 -4.8727332 -0.2727774 CGTF# 1 0.9932708 -0.3373594 -0.1269247 -0.0265001 CGTF# 2 0.0217145 1.0439423 0.4660725 0.0895197 CGTF# 3 -0.0045227 0.0139494 -1.0881242 -0.2983242 CGTF# 4 0.0007792 -0.0010565 -0.0042087 1.0363120 P Symmetry 2P 3P Orbital Energy = -32.9237165 -3.2649948 CGTF# 5 0.9936736 0.4042753 CGTF# 6 0.0171235 -1.0726288 D Symmetry 3D Orbital Energy = -0.6938603 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S (5333/53/5) 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 = -1638.4774577474 Virial Ratio = -2.0000000086 Kinetic Energy = 1638.4774437383 Potential Energy = -3276.9549014857 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 31737.1535767 4773.0509812 1085.1029478 306.1100436 94.6215476 Coeff.= 0.0051930 0.0389831 0.1779633 0.4678768 0.4490145 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 160.9243395 18.8541801 7.7543731 Coeff.= -0.1088954 0.6334455 0.4412871 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 13.7295363 2.2223137 0.8575933 Coeff.= -0.2238254 0.7262119 0.4076663 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 0.9178942 0.1020544 0.0362996 Coeff.= -0.0957225 0.5644093 0.5154428 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 991.3435749 233.7133490 74.0248597 26.6656205 9.9193372 Coeff.= 0.0089715 0.0670980 0.2611520 0.5121336 0.3305109 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.1518634 1.9639175 0.7156427 Coeff.= 0.3350847 0.5527528 0.2357085 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 47.3251581 13.1586124 4.3682347 1.4128936 0.3885788 Coeff.= 0.0323857 0.1681438 0.3848362 0.4615100 0.3237746 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -328.6390987 -40.7756015 -4.9855719 -0.2314098 CGTF# 1 0.9932408 -0.3387970 -0.1274220 -0.0220912 CGTF# 2 0.0217178 1.0445160 0.4645817 0.0724845 CGTF# 3 -0.0044329 0.0135984 -1.0877211 -0.2496537 CGTF# 4 0.0006331 -0.0008617 -0.0042984 1.0254752 P Symmetry 2P 3P Orbital Energy = -35.5899573 -3.3013356 CGTF# 5 0.9936814 0.4041906 CGTF# 6 0.0171053 -1.0726043 D Symmetry 3D Orbital Energy = -0.4673955 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ ZINC K(2)L(8)3S(2)3P(6)4S(2)3D(10), 1S (5333/53/5) 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 = -1777.3383922230 Virial Ratio = -1.9999999988 Kinetic Energy = 1777.3383944251 Potential Energy = -3554.6767866481 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 34063.5708573 5122.8996290 1164.6728303 328.6391867 101.6204862 Coeff.= 0.0051763 0.0388644 0.1775336 0.4673697 0.4499236 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 172.7189511 20.3241625 8.3801363 Coeff.= -0.1093279 0.6337583 0.4410684 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 14.8732853 2.4322128 0.9593678 Coeff.= -0.2248459 0.7226128 0.4108822 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.1339245 0.1406258 0.0487181 Coeff.= -0.1174613 0.5882735 0.5037819 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 1071.6294137 252.7181228 80.1049995 28.9040968 10.7690377 Coeff.= 0.0088960 0.0666905 0.2604566 0.5121843 0.3309388 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 5.6445250 2.1680660 0.8054566 Coeff.= 0.3348050 0.5532910 0.2322232 CGTF# 7: Type = 3d Primitives = 5 Expnt.= 56.0852023 15.7507175 5.3111229 1.7737307 0.5196471 Coeff.= 0.0295922 0.1587401 0.3797987 0.4690483 0.3089444 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -353.1464125 -44.3222707 -5.6176753 -0.2879689 CGTF# 1 0.9931572 -0.3401757 -0.1291230 -0.0260415 CGTF# 2 0.0219184 1.0447274 0.4710604 0.0873461 CGTF# 3 -0.0045512 0.0138958 -1.0899354 -0.2882469 CGTF# 4 0.0007556 -0.0010055 -0.0042216 1.0337982 P Symmetry 2P 3P Orbital Energy = -38.9019557 -3.8221762 CGTF# 5 0.9934851 0.4100311 CGTF# 6 0.0174189 -1.0746324 D Symmetry 3D Orbital Energy = -0.7645197 CGTF# 7 1.0000000 ------------------------------------------------------------------------------------ GALLIUM K(2)L(8)M(18)4S(2)4P(1), 2P (5333/533/5) 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 = -1922.7262216768 Virial Ratio = -1.9999999636 Kinetic Energy = 1922.7262916992 Potential Energy = -3845.4525133760 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 36476.4405097 5485.7426191 1247.1964110 352.0050280 108.8811708 Coeff.= 0.0051601 0.0387492 0.1771142 0.4668730 0.4508138 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 184.9289740 21.8509047 9.0341657 Coeff.= -0.1097428 0.6338632 0.4410348 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 16.0617690 2.6523793 1.0708861 Coeff.= -0.2268628 0.7209613 0.4124347 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.3403711 0.1873588 0.0671560 Coeff.= -0.1451301 0.6423957 0.4609589 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 1159.1163589 273.4346695 86.7396631 31.3531907 11.7096629 Coeff.= 0.0087755 0.0659676 0.2587995 0.5116495 0.3330689 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 6.2035631 2.4280511 0.9384085 Coeff.= 0.3295078 0.5484619 0.2374325 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3010281 0.1078361 0.0390399 Coeff.= 0.2546915 0.5445698 0.3355997 CGTF# 8: Type = 3d Primitives = 5 Expnt.= 65.3794272 18.5124341 6.3209740 2.1655158 0.6673825 Coeff.= 0.0273502 0.1509019 0.3747360 0.4751467 0.2985569 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -378.6533558 -48.1304367 -6.3777943 -0.4209291 CGTF# 1 0.9930705 -0.3414462 -0.1309158 -0.0307593 CGTF# 2 0.0221309 1.0448909 0.4769872 0.1046245 CGTF# 3 -0.0046958 0.0142477 -1.0917777 -0.3349077 CGTF# 4 0.0009025 -0.0011849 -0.0047056 1.0452048 P Symmetry 2P 3P 4P Orbital Energy = -42.4738758 -4.4684712 -0.2064760 CGTF# 5 0.9930036 0.4164058 0.0692779 CGTF# 6 0.0185027 -1.0757905 -0.2161888 CGTF# 7 -0.0014357 -0.0050074 1.0190607 D Symmetry 3D Orbital Energy = -1.1785333 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ GERMANIUM K(2)L(8)M(18)4S(2)4P(2), 3P (5333/533/5) 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 = -2074.7958591163 Virial Ratio = -1.9999999692 Kinetic Energy = 2074.7959229847 Potential Energy = -4149.5917821010 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 38973.3407172 5861.2185012 1332.5949253 376.1886991 116.3966664 Coeff.= 0.0051448 0.0386398 0.1767154 0.4663972 0.4516643 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 197.5561579 23.4327928 9.7141768 Coeff.= -0.1101377 0.6339317 0.4410270 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 17.2990004 2.8805764 1.1872809 Coeff.= -0.2294409 0.7231631 0.4104970 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.5702294 0.2345107 0.0856913 Coeff.= -0.1675536 0.6698998 0.4429859 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 1249.1502150 294.7557335 93.5700545 33.8759322 12.6762454 Coeff.= 0.0086733 0.0653609 0.2574440 0.5113110 0.3346808 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 6.7618367 2.6771181 1.0600876 Coeff.= 0.3287141 0.5483151 0.2344368 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.3744055 0.1419731 0.0535088 Coeff.= 0.2958323 0.5458251 0.2827092 CGTF# 8: Type = 3d Primitives = 5 Expnt.= 74.8060037 21.3182359 7.3492871 2.5669216 0.8202396 Coeff.= 0.0257393 0.1452883 0.3712362 0.4800539 0.2899234 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -405.0711833 -52.1126000 -7.1760901 -0.5503252 CGTF# 1 0.9929867 -0.3426318 -0.1327871 -0.0343521 CGTF# 2 0.0223377 1.0450465 0.4827723 0.1186573 CGTF# 3 -0.0048292 0.0145484 -1.0936744 -0.3668051 CGTF# 4 0.0010166 -0.0013174 -0.0050470 1.0537428 P Symmetry 2P 3P 4P Orbital Energy = -46.2175792 -5.1497336 -0.2853969 CGTF# 5 0.9926445 0.4229795 0.0852181 CGTF# 6 0.0192193 -1.0777497 -0.2661706 CGTF# 7 -0.0017572 -0.0054605 1.0288300 D Symmetry 3D Orbital Energy = -1.6221827 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S (5333/533/5) 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 = -2233.6432647165 Virial Ratio = -1.9999999478 Kinetic Energy = 2233.6433812467 Potential Energy = -4467.2866459632 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 41555.0433442 6249.4515639 1420.8982994 401.1979180 124.1688909 Coeff.= 0.0051301 0.0385351 0.1763320 0.4659383 0.4524845 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 210.6004263 25.0701109 10.4204924 Coeff.= -0.1105128 0.6339636 0.4410456 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 18.5846317 3.1170064 1.3077819 Coeff.= -0.2323135 0.7282455 0.4059660 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 1.8122269 0.2832405 0.1049780 Coeff.= -0.1869265 0.6883637 0.4328977 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 1343.0676694 316.9997429 100.6997937 36.5121867 13.6878798 Coeff.= 0.0085728 0.0647564 0.2560583 0.5109527 0.3363613 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 7.3399317 2.9354118 1.1854095 Coeff.= 0.3289370 0.5492529 0.2297173 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.4506484 0.1763374 0.0681649 Coeff.= 0.3262960 0.5419281 0.2490952 CGTF# 8: Type = 3d Primitives = 5 Expnt.= 84.4661929 24.1968877 8.4069360 2.9820502 0.9794737 Coeff.= 0.0245053 0.1410089 0.3686606 0.4841034 0.2826381 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -432.4037332 -56.2715050 -8.0157515 -0.6831955 CGTF# 1 0.9929051 -0.3437446 -0.1346736 -0.0373603 CGTF# 2 0.0225402 1.0451944 0.4883994 0.1309024 CGTF# 3 -0.0049557 0.0148113 -1.0955689 -0.3913490 CGTF# 4 0.0011130 -0.0014248 -0.0053573 1.0606573 P Symmetry 2P 3P 4P Orbital Energy = -50.1359529 -5.8699866 -0.3676247 CGTF# 5 0.9922924 0.4295553 0.0979214 CGTF# 6 0.0199040 -1.0799085 -0.3058163 CGTF# 7 -0.0020097 -0.0053565 1.0380090 D Symmetry 3D Orbital Energy = -2.1012712 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ SELENIUM K(2)L(8)M(18)4S(2)4P(4), 3P (5333/533/5) 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 = -2399.2388861456 Virial Ratio = -1.9999999576 Kinetic Energy = 2399.2389878344 Potential Energy = -4798.4778739800 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 44222.7509412 6650.6025646 1512.1373814 427.0408139 132.2003734 Coeff.= 0.0051159 0.0384337 0.1759602 0.4654923 0.4532822 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 224.0622017 26.7637253 11.1540111 Coeff.= -0.1108695 0.6339338 0.4411151 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 19.9179189 3.3627388 1.4326587 Coeff.= -0.2353149 0.7351210 0.3998587 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.0632616 0.3352095 0.1250104 Coeff.= -0.2048822 0.7079337 0.4218109 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 1440.6010235 340.1020748 108.1067196 39.2530518 14.7405353 Coeff.= 0.0084771 0.0641777 0.2547203 0.5106188 0.3379769 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 7.9369845 3.2016874 1.3117255 Coeff.= 0.3299988 0.5511824 0.2236243 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.5415667 0.2096682 0.0791099 Coeff.= 0.3423140 0.5333893 0.2466885 CGTF# 8: Type = 3d Primitives = 5 Expnt.= 94.5093461 27.1930574 9.5109802 3.4179883 1.1482774 Coeff.= 0.0234806 0.1374268 0.3664225 0.4874948 0.2767194 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -460.6750987 -60.6295318 -8.9188013 -0.8348483 CGTF# 1 0.9928250 -0.3447952 -0.1365388 -0.0401380 CGTF# 2 0.0227411 1.0453317 0.4938925 0.1423634 CGTF# 3 -0.0050809 0.0150534 -1.0974427 -0.4133209 CGTF# 4 0.0012027 -0.0015208 -0.0056621 1.0671132 P Symmetry 2P 3P 4P Orbital Energy = -54.2515091 -6.6515357 -0.4011387 CGTF# 5 0.9919654 0.4359089 0.1079142 CGTF# 6 0.0205142 -1.0819173 -0.3368522 CGTF# 7 -0.0021963 -0.0058263 1.0458102 D Symmetry 3D Orbital Energy = -2.6391777 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ BROMINE K(2)L(8)M(18)4S(2)4P(5), 2P (5333/533/5) 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 = -2571.7774898012 Virial Ratio = -1.9999999925 Kinetic Energy = 2571.7775090601 Potential Energy = -5143.5549988614 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 46973.6155915 7064.2775924 1606.2318942 453.6975407 140.4862269 Coeff.= 0.0051025 0.0383381 0.1756086 0.4650665 0.4540398 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 237.9427897 28.5121680 11.9132797 Coeff.= -0.1112067 0.6339205 0.4411615 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 21.2990234 3.6171143 1.5603733 Coeff.= -0.2383235 0.7436448 0.3922719 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.3209482 0.3896768 0.1461602 Coeff.= -0.2199848 0.7211650 0.4159568 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 1541.9828104 364.1169804 115.8090451 42.1061501 15.8379869 Coeff.= 0.0083839 0.0636097 0.2533844 0.5102740 0.3396095 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 8.5573999 3.4810301 1.4433089 Coeff.= 0.3312060 0.5531363 0.2176548 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.6350695 0.2464363 0.0924966 Coeff.= 0.3557510 0.5282483 0.2387565 CGTF# 8: Type = 3d Primitives = 5 Expnt.= 104.8665537 30.2848607 10.6527649 3.8707150 1.3243610 Coeff.= 0.0226429 0.1345139 0.3646781 0.4904150 0.2715163 * SCF Results Orbital Energy = -489.8576836 -65.1592948 -9.8588505 -0.9902353 CGTF# 1 0.9927478 -0.3457885 -0.1383568 -0.0425794 CGTF# 2 0.0229350 1.0454674 0.4992302 0.1524736 CGTF# 3 -0.0052000 0.0152606 -1.0992998 -0.4321673 CGTF# 4 0.0012816 -0.0016025 -0.0059428 1.0728310 P Symmetry 2P 3P 4P Orbital Energy = -58.5369743 -7.4686578 -0.4554273 CGTF# 5 0.9916432 0.4420346 0.1172466 CGTF# 6 0.0211091 -1.0838279 -0.3654786 CGTF# 7 -0.0023720 -0.0064175 1.0535220 D Symmetry 3D Orbital Energy = -3.2104012 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------ KRYPTON K(2)L(8)M(18)4S(2)4P(6), 1S (5333/533/5) 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 = -2751.3543752979 Virial Ratio = -1.9999999465 Kinetic Energy = 2751.3545223610 Potential Energy = -5502.7088976588 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 5 Expnt.= 49810.1777283 7490.8239597 1703.2499343 481.1830795 149.0293489 Coeff.= 0.0050896 0.0382458 0.1752690 0.4646561 0.4547722 CGTF# 2: Type = 1s Primitives = 3 Expnt.= 252.2420025 30.3157896 12.6985271 Coeff.= -0.1115260 0.6339090 0.4412005 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 22.7273692 3.8808544 1.6908773 Coeff.= -0.2412776 0.7531653 0.3838168 CGTF# 4: Type = 1s Primitives = 3 Expnt.= 2.5856106 0.4468687 0.1685228 Coeff.= -0.2326672 0.7304731 0.4130995 CGTF# 5: Type = 2p Primitives = 5 Expnt.= 1647.1412363 389.0303381 123.8030498 45.0699941 16.9793670 Coeff.= 0.0082939 0.0630571 0.2520663 0.5099313 0.3412278 CGTF# 6: Type = 2p Primitives = 3 Expnt.= 9.2009845 3.7734795 1.5800102 Coeff.= 0.3324987 0.5549849 0.2119820 CGTF# 7: Type = 2p Primitives = 3 Expnt.= 0.7324545 0.2861380 0.1076685 Coeff.= 0.3665703 0.5245410 0.2302228 CGTF# 8: Type = 3d Primitives = 5 Expnt.= 115.5642454 33.4799763 11.8351773 4.3413641 1.5081421 Coeff.= 0.0219407 0.1320825 0.3632799 0.4929597 0.2669063 * SCF Results S Symmetry 1S 2S 3S 4S Orbital Energy = -519.9520361 -69.8608957 -10.8364918 -1.1505324 CGTF# 1 0.9926732 -0.3467300 -0.1401136 -0.0447744 CGTF# 2 0.0231233 1.0456010 0.5044183 0.1614912 CGTF# 3 -0.0053146 0.0154394 -1.1011346 -0.4490733 CGTF# 4 0.0013528 -0.0016741 -0.0062046 1.0781047 P Symmetry 2P 3P 4P Orbital Energy = -62.9925196 -8.3222173 -0.5225512 CGTF# 5 0.9913345 0.4481337 0.1249318 CGTF# 6 0.0216665 -1.0863708 -0.3893829 CGTF# 7 -0.0024987 -0.0050918 1.0609212 D Symmetry 3D Orbital Energy = -3.8159819 CGTF# 8 1.0000000 ------------------------------------------------------------------------------------