Cu [Ar]4s(1)3d(10) 21s16/14p11/11d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 29.0 Atomic Mass = 63.0 Parameter Alpha = 2.766598E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 3 2 2 1 1 Open Shells 1 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -1.653454182755454E+03 Mass Energy = -1.653440004213472E+03 Kinetic Energy = 3.336518593326130E+03 Potential Energy = -3.336532771868113E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 1.5661568664E+07 o 1.9757467664E+06 o 3.8392780568E+05 o o 9.4891968963E+04 o o 2.7652496669E+04 o o o 9.0863371446E+03 o o o 3.2760000086E+03 o o o 1.2710625640E+03 o o o 5.2320438587E+02 o o o o o 2.2607750689E+02 o o o o o 1.0176071196E+02 o o o o o 4.6814184716E+01 o o o o o 2.2037289947E+01 o o o o o 1.0607570408E+01 o o o o o 5.0108334846E+00 o o o o o 2.3040786338E+00 o o o o o 1.0179201391E+00 o o o o o 4.1367542211E-01 o o o o o 1.4860683414E-01 o o o 6.1710724095E-02 o 2.7101941708E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 1.5661568664E+07 1.0000000000E+00 1.0000000000E+00 2 1.9757467664E+06 1.0000000000E+00 1.0000000000E+00 3 3.8392780568E+05 1.0000000000E+00 1.0000000000E+00 4 9.4891968963E+04 1.0000000000E+00 1.0000000000E+00 5 2.7652496669E+04 1.0000000000E+00 1.0000000000E+00 6 9.0863371446E+03 1.0000000000E+00 1.0000000000E+00 7 3.2760000086E+03 1.0000000000E+00 1.0000000000E+00 8 1.2710625640E+03 1.0000000000E+00 1.0000000000E+00 9 5.2320438587E+02 1.0000000000E+00 1.0000000000E+00 10 2.2607750689E+02 1.0000000000E+00 1.0000000000E+00 11 1.0176071196E+02 1.0000000000E+00 1.0000000000E+00 12 4.6814184716E+01 1.0000000000E+00 1.0000000000E+00 13 2.2037289947E+01 1.0000000000E+00 1.0000000000E+00 14 1.0607570408E+01 1.0000000000E+00 1.0000000000E+00 15 5.0108334846E+00 1.0000000000E+00 1.0000000000E+00 16 2.3040786338E+00 1.0000000000E+00 1.0000000000E+00 17 1.0179201391E+00 1.0000000000E+00 1.0000000000E+00 18 4.1367542211E-01 1.0000000000E+00 1.0000000000E+00 19 1.4860683414E-01 1.0000000000E+00 1.0000000000E+00 20 6.1710724095E-02 1.0000000000E+00 1.0000000000E+00 21 2.7101941708E-02 1.0000000000E+00 1.0000000000E+00 P- 1 3.8392780568E+05 1.0000000000E+00 1.0000000000E+00 2 9.4891968963E+04 1.0000000000E+00 1.0000000000E+00 3 2.7652496669E+04 1.0000000000E+00 1.0000000000E+00 4 9.0863371446E+03 1.0000000000E+00 1.0000000000E+00 5 3.2760000086E+03 1.0000000000E+00 1.0000000000E+00 6 1.2710625640E+03 1.0000000000E+00 1.0000000000E+00 7 5.2320438587E+02 1.0000000000E+00 1.0000000000E+00 8 2.2607750689E+02 1.0000000000E+00 1.0000000000E+00 9 1.0176071196E+02 1.0000000000E+00 1.0000000000E+00 10 4.6814184716E+01 1.0000000000E+00 1.0000000000E+00 11 2.2037289947E+01 1.0000000000E+00 1.0000000000E+00 12 1.0607570408E+01 1.0000000000E+00 1.0000000000E+00 13 5.0108334846E+00 1.0000000000E+00 1.0000000000E+00 14 2.3040786338E+00 1.0000000000E+00 1.0000000000E+00 15 1.0179201391E+00 1.0000000000E+00 1.0000000000E+00 16 4.1367542211E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 2.7652496669E+04 1.0000000000E+00 1.0000000000E+00 2 9.0863371446E+03 1.0000000000E+00 1.0000000000E+00 3 3.2760000086E+03 1.0000000000E+00 1.0000000000E+00 4 1.2710625640E+03 1.0000000000E+00 1.0000000000E+00 5 5.2320438587E+02 1.0000000000E+00 1.0000000000E+00 6 2.2607750689E+02 1.0000000000E+00 1.0000000000E+00 7 1.0176071196E+02 1.0000000000E+00 1.0000000000E+00 8 4.6814184716E+01 1.0000000000E+00 1.0000000000E+00 9 2.2037289947E+01 1.0000000000E+00 1.0000000000E+00 10 1.0607570408E+01 1.0000000000E+00 1.0000000000E+00 11 5.0108334846E+00 1.0000000000E+00 1.0000000000E+00 12 2.3040786338E+00 1.0000000000E+00 1.0000000000E+00 13 1.0179201391E+00 1.0000000000E+00 1.0000000000E+00 14 4.1367542211E-01 1.0000000000E+00 1.0000000000E+00 D- 1 5.2320438587E+02 1.0000000000E+00 1.0000000000E+00 2 2.2607750689E+02 1.0000000000E+00 1.0000000000E+00 3 1.0176071196E+02 1.0000000000E+00 1.0000000000E+00 4 4.6814184716E+01 1.0000000000E+00 1.0000000000E+00 5 2.2037289947E+01 1.0000000000E+00 1.0000000000E+00 6 1.0607570408E+01 1.0000000000E+00 1.0000000000E+00 7 5.0108334846E+00 1.0000000000E+00 1.0000000000E+00 8 2.3040786338E+00 1.0000000000E+00 1.0000000000E+00 9 1.0179201391E+00 1.0000000000E+00 1.0000000000E+00 10 4.1367542211E-01 1.0000000000E+00 1.0000000000E+00 11 1.4860683414E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 5.2320438587E+02 1.0000000000E+00 1.0000000000E+00 2 2.2607750689E+02 1.0000000000E+00 1.0000000000E+00 3 1.0176071196E+02 1.0000000000E+00 1.0000000000E+00 4 4.6814184716E+01 1.0000000000E+00 1.0000000000E+00 5 2.2037289947E+01 1.0000000000E+00 1.0000000000E+00 6 1.0607570408E+01 1.0000000000E+00 1.0000000000E+00 7 5.0108334846E+00 1.0000000000E+00 1.0000000000E+00 8 2.3040786338E+00 1.0000000000E+00 1.0000000000E+00 9 1.0179201391E+00 1.0000000000E+00 1.0000000000E+00 10 4.1367542211E-01 1.0000000000E+00 1.0000000000E+00 11 1.4860683414E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.3265366E+02 -4.1671386E+01 -5.1560949E+00 -2.4462034E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.7131552E-05 -5.3795362E-06 -2.0195036E-06 3.5712406E-07 2 7.7375372E-05 -2.4356318E-05 -9.1468858E-06 1.6172496E-06 3 3.1053173E-04 -9.8018813E-05 -3.6817622E-05 6.5122664E-06 4 1.1686881E-03 -3.6990864E-04 -1.3902068E-04 2.4577026E-05 5 4.1216722E-03 -1.3095896E-03 -4.9225357E-04 8.7098492E-05 6 1.3465443E-02 -4.3106410E-03 -1.6224597E-03 2.8680205E-04 7 4.0093968E-02 -1.3072226E-02 -4.9286607E-03 8.7266684E-04 8 1.0554120E-01 -3.5918032E-02 -1.3623711E-02 2.4095819E-03 9 2.2973065E-01 -8.6168088E-02 -3.3055032E-02 5.8683566E-03 10 3.5928241E-01 -1.6579169E-01 -6.5449872E-02 1.1620106E-02 11 3.0459183E-01 -2.0083624E-01 -8.3280630E-02 1.4972908E-02 12 8.6585825E-02 5.8493806E-03 3.0921936E-03 -7.2770663E-04 13 2.4484508E-03 4.7996262E-01 2.8111533E-01 -5.2195056E-02 14 1.0809381E-03 5.3057606E-01 4.7204176E-01 -9.3875399E-02 15 -4.4383323E-04 1.2086696E-01 -4.1417249E-02 1.4920612E-02 16 1.5449235E-04 3.8526528E-03 -6.8833040E-01 1.6515565E-01 17 -9.7061581E-05 1.3810903E-03 -4.7035045E-01 1.9717481E-01 18 3.9148307E-05 -5.8413177E-05 -4.3131017E-02 5.3030639E-02 19 -1.9676423E-05 5.5440474E-05 -5.4930947E-04 -3.4559074E-01 20 1.0784095E-05 -2.7232015E-05 2.8813326E-04 -5.9333152E-01 21 -3.3471031E-06 7.0507362E-06 -2.2420529E-04 -2.0466309E-01 *** Small-Component *** 22 6.4253700E-05 -2.0138659E-05 -7.5580626E-06 1.3366790E-06 23 2.4026456E-04 -7.5308839E-05 -2.8268616E-05 4.9971702E-06 24 6.7417001E-04 -2.1138919E-04 -7.9333990E-05 1.4032830E-05 25 1.6458354E-03 -5.1649268E-04 -1.9391662E-04 3.4274323E-05 26 3.6333427E-03 -1.1433334E-03 -4.2924848E-04 7.5945162E-05 27 7.3910630E-03 -2.3422890E-03 -8.8054639E-04 1.5562325E-04 28 1.3842948E-02 -4.4684222E-03 -1.6827081E-03 2.9790700E-04 29 2.3300612E-02 -7.8546118E-03 -2.9759286E-03 5.2625897E-04 30 3.3017234E-02 -1.2275498E-02 -4.7042347E-03 8.3506774E-04 31 3.4213455E-02 -1.5661206E-02 -6.1772412E-03 1.0965960E-03 32 1.9538347E-02 -1.2795276E-02 -5.3029309E-03 9.5334628E-04 33 3.7729926E-03 2.2896834E-04 1.2011252E-04 -2.8945476E-05 34 7.3298177E-05 1.4233844E-02 8.3278841E-03 -1.5460478E-03 35 2.2259198E-05 1.0929376E-02 9.7154306E-03 -1.9320034E-03 36 -6.2420207E-06 1.7114951E-03 -5.8415570E-04 2.1060031E-04 37 1.4477327E-06 3.7036109E-05 -6.6032757E-03 1.5842093E-03 38 -5.9975492E-07 8.7830191E-06 -2.9992876E-03 1.2571966E-03 39 1.4959351E-07 -2.2449584E-07 -1.7534127E-04 2.1556424E-04 40 -4.2871780E-08 1.2845160E-07 -1.3347585E-06 -8.4192994E-04 41 1.3985150E-08 -3.8981646E-08 4.5045833E-07 -9.3148194E-04 42 -2.4512337E-09 6.0344580E-09 -2.3261104E-07 -2.1293059E-04 2P- 3P- -3.6319748E+01 -3.4307363E+00 ------------ ------------ *** Large-Component *** 1 2.4383913E-05 -9.0198474E-06 2 4.2416657E-05 -1.5677371E-05 3 1.3136416E-04 -4.8676069E-05 4 3.5654961E-04 -1.3177704E-04 5 1.2063625E-03 -4.4882632E-04 6 4.3001210E-03 -1.5972685E-03 7 1.5487929E-02 -5.8271635E-03 8 5.0179370E-02 -1.9107126E-02 9 1.3894111E-01 -5.4905118E-02 10 2.9178053E-01 -1.2010828E-01 11 3.8990964E-01 -1.7161095E-01 12 2.4954626E-01 -5.5738171E-02 13 4.9904595E-02 2.8626425E-01 14 2.1781685E-03 4.9838397E-01 15 7.5340995E-04 3.1956195E-01 16 7.8701331E-05 5.5377710E-02 *** Small-Component *** 17 4.1712540E-06 -1.5516755E-06 18 1.2640835E-05 -4.6513869E-06 19 4.2074499E-05 -1.5669791E-05 20 1.2925270E-04 -4.7691887E-05 21 3.8472690E-04 -1.4336644E-04 22 1.0552025E-03 -3.9184956E-04 23 2.6802092E-03 -1.0086426E-03 24 5.9542845E-03 -2.2672222E-03 25 1.1264141E-02 -4.4519455E-03 26 1.6172904E-02 -6.6594920E-03 27 1.4875362E-02 -6.5511463E-03 28 6.5987261E-03 -1.4751296E-03 29 8.9225867E-04 5.2294912E-03 30 1.2438896E-05 6.1735625E-03 31 1.6857305E-06 2.6310393E-03 32 -6.7145438E-06 2.9123964E-04 2P+ 3P+ -3.5555571E+01 -3.3283881E+00 ------------ ------------ *** Large-Component *** 1 3.0070870E-05 -1.1176497E-05 2 1.3661775E-04 -5.0338695E-05 3 7.4573780E-04 -2.7767281E-04 4 3.3524242E-03 -1.2434280E-03 5 1.3597696E-02 -5.1110414E-03 6 4.6660461E-02 -1.7740662E-02 7 1.3346700E-01 -5.2649001E-02 8 2.8674300E-01 -1.1781604E-01 9 3.9157845E-01 -1.7243504E-01 10 2.5763056E-01 -6.4032535E-02 11 5.3721919E-02 2.7514690E-01 12 2.3611400E-03 4.9729496E-01 13 8.1804242E-04 3.3006402E-01 14 7.7039327E-05 6.0670022E-02 *** Small-Component *** 15 3.3048210E-05 -1.2278792E-05 16 9.5946456E-05 -3.5294288E-05 17 3.2696311E-04 -1.2162314E-04 18 9.4258711E-04 -3.4916597E-04 19 2.4912455E-03 -9.3541015E-04 20 5.6719912E-03 -2.1542781E-03 21 1.0940919E-02 -4.3120093E-03 22 1.5985533E-02 -6.5630257E-03 23 1.4997702E-02 -6.6002550E-03 24 6.8506010E-03 -1.7033053E-03 25 9.8188852E-04 5.0238989E-03 26 2.9291449E-05 6.1586761E-03 27 6.7215681E-06 2.7170767E-03 28 4.0872545E-07 3.1838613E-04 3D- -4.8755696E-01 ------------ *** Large-Component *** 1 2.3241704E-04 2 8.8263627E-04 3 4.4987035E-03 4 1.7963727E-02 5 5.4749606E-02 6 1.3731420E-01 7 2.5358267E-01 8 3.1819331E-01 9 3.0506234E-01 10 2.2215436E-01 11 8.6149544E-02 *** Small-Component *** 12 4.5158200E-05 13 1.2458372E-04 14 4.2843384E-04 15 1.1775705E-03 16 2.4711049E-03 17 4.3100336E-03 18 5.4749479E-03 19 4.6607156E-03 20 2.9703650E-03 21 1.3790933E-03 22 3.2048608E-04 3D+ -4.7400209E-01 ------------ *** Large-Component *** 1 1.9808342E-04 2 8.3733241E-04 3 4.3078477E-03 4 1.7538467E-02 5 5.3818406E-02 6 1.3556624E-01 7 2.5121196E-01 8 3.1671211E-01 9 3.0591576E-01 10 2.2575467E-01 11 9.0728898E-02 *** Small-Component *** 12 4.2674500E-05 13 1.2031650E-04 14 4.1681846E-04 15 1.1550933E-03 16 2.4354053E-03 17 4.2600169E-03 18 5.4274966E-03 19 4.6406064E-03 20 2.9794510E-03 21 1.4016914E-03 22 3.3763829E-04 RADIAL MOMENTS Sym Orb S+ 1 1.74974E+03 2.91625E+01 5.21033E-02 3.65233E-03 3.22451E-04 3.44068E-05 2 1.73934E+02 6.39088E+00 2.33869E-01 6.45943E-02 2.03804E-02 7.27615E-03 3 2.54006E+01 1.98811E+00 7.12785E-01 5.87175E-01 5.44174E-01 5.64196E-01 4 9.12335E-01 3.91628E-01 3.26221E+00 1.25571E+01 5.60559E+01 2.86503E+02 P- 1 5.60650E+01 6.31337E+00 2.03926E-01 5.10901E-02 1.52504E-02 5.30876E-03 2 7.77339E+00 1.84807E+00 7.46109E-01 6.58326E-01 6.68134E-01 7.75218E-01 P+ 1 5.22111E+01 6.17533E+00 2.07169E-01 5.25993E-02 1.58931E-02 5.59695E-03 2 7.25015E+00 1.81645E+00 7.56233E-01 6.76335E-01 6.95988E-01 8.19106E-01 D- 1 2.71446E+00 1.39303E+00 9.90638E-01 1.33353E+00 2.37651E+00 5.40422E+00 D+ 1 2.66727E+00 1.38040E+00 1.00166E+00 1.36621E+00 2.46989E+00 5.69623E+00