Boron [He]2s(2)3d(1) 2D (74/1/3) Nuclear Charge = 5.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 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 = -24.2919853308 Virial Ratio = -2.0000001076 Kinetic Energy = 24.2919827170 Potential Energy = -48.5839680477 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 4478.1284058 671.8138466 152.8864445 43.2046727 13.9271381 Expnt.= 4.8946808 1.7817612 Coeff.= .0007109 .0054830 .0278875 .1052904 .2843398 Coeff.= .4581478 .2705297 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 3.2124534 .3460282 .1418258 .0578916 Coeff.= -.0985890 .5511761 .4846671 .0421010 CGTF# 3: Type = 2p Primitives = 1 Expnt.= .2256631 Coeff.= 1.0000000 CGTF# 4: Type = 3d Primitives = 3 Expnt.= .1054390 .0266826 .0091769 Coeff.= .0844958 .4737316 .6034900 * SCF Results S Symmetry 1S 2S Orbital Energy = -8.0724753 -.7601059 CGTF# 1 .9989077 .2446000 CGTF# 2 .0046351 -1.0284086 P Symmetry 2P Orbital Energy = -.0574072 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0560016 CGTF# 4 1.0000000 ---------------------------------------------------------------------- Carbon [He]2s(2)2p(1)3d(1) 3F (74/7/3) Nuclear Charge = 6.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 1 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 K110 = -1.66666666666667D+00 K121 = -6.66666666666667D-01 K220 = -1.80000000000000D+00 K112 = 1.33333333333333D-01 K122 = 6.12244897959184D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = -5.71428571428571D-02 ### Total Energy = -37.3458115587 Virial Ratio = -1.9999999874 Kinetic Energy = 37.3458120287 Potential Energy = -74.6916235873 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 6470.5686950 970.7298583 220.9148444 62.4382627 20.1510894 Expnt.= 7.1061884 2.5975265 Coeff.= .0007151 .0055155 .0280748 .1062930 .2882379 Coeff.= .4592075 .2634662 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 5.0260345 .5408833 .2185161 .0931031 Coeff.= -.0947766 .5180083 .4981797 .0644363 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 75.6010576 17.7920681 5.5289828 1.9765829 .7702586 Expnt.= .3116160 .1256535 Coeff.= .0017257 .0130105 .0573572 .1821414 .3756671 Coeff.= .4286514 .1526504 CGTF# 4: Type = 3d Primitives = 3 Expnt.= .1336849 .0294772 .0096728 Coeff.= .0725880 .4455020 .6468525 * SCF Results S Symmetry 1S 2S Orbital Energy = -11.7841997 -1.0391735 CGTF# 1 .9987402 .2521349 CGTF# 2 .0051987 -1.0300616 P Symmetry 2P Orbital Energy = -.7905410 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0559301 CGTF# 4 1.0000000 ----------------------------------------------------------------------- Nitrogen [He]2s(2)2p(2)3d(1) 4F (74/7/3) Nuclear Charge = 7.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 2 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 K110 = -6.66666666666667D-01 K121 = -2.66666666666667D-01 K220 = -1.80000000000000D+00 K112 = -6.66666666666667D-02 K122 = 1.22448979591837D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = 2.85714285714286D-02 ### Total Energy = -53.9409613164 Virial Ratio = -2.0000000270 Kinetic Energy = 53.9409598576 Potential Energy = -107.8819211740 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 8815.5696965 1322.5325198 300.9779941 85.0746609 27.4795562 Expnt.= 9.7097542 3.5573663 Coeff.= .0007192 .0055482 .0282561 .1071810 .2913888 Coeff.= .4600398 .2578441 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 7.2381799 .7784237 .3110726 .1337637 Coeff.= -.0922201 .4970023 .5034870 .0824287 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 106.9195233 25.1999865 7.8820458 2.8377711 1.1062016 Expnt.= .4437486 .1771241 Coeff.= .0017310 .0132380 .0590323 .1840254 .3695559 Coeff.= .4229536 .1680888 CGTF# 4: Type = 3d Primitives = 3 Expnt.= .1155578 .0278992 .0094261 Coeff.= .0783127 .4638484 .6200462 * SCF Results S Symmetry 1S 2S Orbital Energy = -16.1702143 -1.3477043 CGTF# 1 .9986243 .2571293 CGTF# 2 .0055757 -1.0311813 P Symmetry 2P Orbital Energy = -.9961815 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0562005 CGTF# 4 1.0000000 --------------------------------------------------------------------- Oxygen [He]2s(2)2p(3)3d(1) 5D (74/7/3) Nuclear Charge = 8.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 3 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 K110 = -3.33333333333333D-01 K121 = -1.33333333333333D-01 K220 = -1.80000000000000D+00 K112 = -1.33333333333333D-01 K122 = -8.57142857142857D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 ### Total Energy = -74.4240294381 Virial Ratio = -2.0000000063 Kinetic Energy = 74.4240289713 Potential Energy = -148.8480584094 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 11517.0801595 1727.8025125 393.1989639 111.1457847 35.9220222 Expnt.= 12.7082096 4.6618816 Coeff.= .0007227 .0055757 .0284083 .1079126 .2939000 Coeff.= .4607102 .2533947 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 9.8494697 1.0585066 .4191967 .1796733 Coeff.= -.0903957 .4829094 .5058484 .0961060 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 140.4189248 33.1138385 10.3953438 3.7586240 1.4634219 Expnt.= .5821521 .2289401 Coeff.= .0017996 .0138709 .0621607 .1901012 .3706378 Coeff.= .4165168 .1698222 CGTF# 4: Type = 3d Primitives = 3 Expnt.= .0968190 .0255115 .0089275 Coeff.= .0854249 .4823127 .5902929 * SCF Results S Symmetry 1S 2S Orbital Energy = -21.2332252 -1.6874905 CGTF# 1 .9985399 .2606990 CGTF# 2 .0058434 -1.0319940 P Symmetry 2P Orbital Energy = -1.2146182 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0557435 CGTF# 4 1.0000000 ----------------------------------------------------------------------- Fluorine [He]2s(2)2p(4)3d(1) 4F (74/7/3) Nuclear Charge = 9.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 4 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 K110 = -1.66666666666667D-01 K121 = -6.66666666666667D-02 K220 = -1.80000000000000D+00 K112 = -1.66666666666667D-02 K122 = -4.28571428571429D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = -1.42857142857143D-02 ### Total Energy = -98.8815978182 Virial Ratio = -2.0000002139 Kinetic Energy = 98.8815766640 Potential Energy = -197.7631744822 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 14598.8722016 2190.1409070 498.4187343 140.8980029 45.5623064 Expnt.= 16.1344069 5.9264777 Coeff.= .0007242 .0055877 .0284793 .1083168 .2955172 Coeff.= .4611319 .2505352 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 12.8705129 1.3856762 .5447387 .2313621 Coeff.= -.0894464 .4756561 .5057809 .1051899 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 171.9635857 40.5560556 12.7570741 4.6266201 1.7904213 Expnt.= .6987461 .2677350 Coeff.= .0019564 .0151169 .0677246 .2006980 .3716744 Coeff.= .4074437 .1721803 CGTF# 4: Type = 3d Primitives = 3 Expnt.= .0862224 .0240575 .0086154 Coeff.= .0923773 .4947481 .5685800 * SCF Results S Symmetry 1S 2S Orbital Energy = -27.0288243 -2.0822818 CGTF# 1 .9984641 .2643152 CGTF# 2 .0060690 -1.0328390 P Symmetry 2P Orbital Energy = -1.3327417 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0554830 CGTF# 4 1.0000000 --------------------------------------------------------------------- Neon [He]2s(2)2p(5)3d(1) 3F (74/7/3) Nuclear Charge = 10.00 Symmetry Species S P D Number of CGTFs 2 1 1 Number of Closed Shells 2 0 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 5 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 K110 = -6.66666666666667D-02 K121 = -2.66666666666667D-02 K220 = -1.80000000000000D+00 K112 = 5.33333333333333D-03 K122 = -1.71428571428571D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = 1.14285714285714D-02 ### Total Energy = -127.8664531864 Virial Ratio = -2.0000000096 Kinetic Energy = 127.8664519557 Potential Energy = -255.7329051421 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 18036.3587726 2705.8547945 615.7811710 174.0830760 56.3173580 Expnt.= 19.9561791 7.3359899 Coeff.= .0007259 .0056006 .0285530 .1087003 .2969298 Coeff.= .4615049 .2480448 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 16.2898936 1.7548239 .6856390 .2883886 Coeff.= -.0886360 .4700706 .5057540 .1122441 CGTF# 3: Type = 2p Primitives = 7 Expnt.= 208.6365361 49.2155985 15.5107994 5.6355741 2.1724357 Expnt.= .8379368 .3151387 Coeff.= .0020667 .0160155 .0716940 .2079286 .3730300 Coeff.= .4011552 .1724909 CGTF# 4: Type = 3d Primitives = 3 Expnt.= .0851993 .0240694 .0086427 Coeff.= .0954734 .4974015 .5634545 * SCF Results S Symmetry 1S 2S Orbital Energy = -33.4989380 -2.5056645 CGTF# 1 .9984061 .2669928 CGTF# 2 .0062401 -1.0334704 P Symmetry 2P Orbital Energy = -1.4946399 CGTF# 3 1.0000000 D Symmetry 3D Orbital Energy = -.0557314 CGTF# 4 1.0000000