Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=Cu10pyrZ00vtight.gjf Output=Cu10pyrZ00vtight.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-818.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 819. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 3-Aug-2008 ****************************************** %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. %nosave %chk=Cu10pyrZ00.chk ---------------------------------------------------------------------- #p b3lyp/lanl2dz Opt=(VTight) SCF=Tight Geom=AllCheck Guess=TCheck Pop =Regular nosymm Int=UltraFine Density=Current ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=101/1; 5/5=2,32=2/2; 6/22=-1,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,22=-1,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/19=2,22=-1,28=1/1; 99/9=1/99; Leave Link 1 at Sun Aug 3 15:45:24 2008, MaxMem= 1009254400 cpu: 44.9 (Enter /share/apps//g03/l101.exe) ---------- Cu10pyrZ00 ---------- Redundant internal coordinates taken from checkpoint file: Cu10pyrZ00.chk Charge = 0 Multiplicity = 1 Cu,0,0.3731791116,-0.5084915602,-0.0600587392 Cu,0,-0.6301326536,0.5968878376,6.4401542674 Cu,0,1.8839700318,-1.2808550322,3.9883324053 Cu,0,-1.5967733157,1.1372366481,4.2424491391 Cu,0,-0.5879481831,-1.1088169833,4.3019675138 Cu,0,0.3242032483,-1.8547936556,2.0396086023 Cu,0,-1.1045501312,0.1028715011,2.042962443 Cu,0,-0.0182444259,2.2804675819,2.5777086784 Cu,0,1.4411563359,0.3288280675,2.0673116148 Cu,0,0.9084977339,0.9537915969,4.5114068448 N,0,0.1726521322,-0.2543845311,-2.081486486 C,0,0.9860062796,0.6095177677,-2.7494049967 C,0,-0.7650245404,-0.9489094066,-2.7831707182 C,0,0.8904747311,0.8071953557,-4.1357237119 H,0,1.7183352566,1.1420985565,-2.1501373615 C,0,-0.9207114987,-0.8048217082,-4.1705998452 H,0,-1.3920141503,-1.6255057359,-2.2104986937 C,0,-0.0789960236,0.0882670683,-4.8607019682 H,0,1.5592746339,1.5061996428,-4.6279211277 H,0,-1.6819295643,-1.3782307679,-4.6900918966 H,0,-0.1761150725,0.2206448788,-5.9347000004 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 63 63 63 63 63 63 63 63 63 63 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 NucSpn= 3 3 3 3 3 3 3 3 3 3 AtZEff= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Sun Aug 3 15:46:13 2008, MaxMem= 1009254400 cpu: 57.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.4947 estimate D2E/DX2 ! ! R2 R(1,7) 2.642 estimate D2E/DX2 ! ! R3 R(1,8) 3.8587 estimate D2E/DX2 ! ! R4 R(1,9) 2.5234 estimate D2E/DX2 ! ! R5 R(1,11) 2.0472 estimate D2E/DX2 ! ! R6 R(2,3) 3.9822 estimate D2E/DX2 ! ! R7 R(2,4) 2.461 estimate D2E/DX2 ! ! R8 R(2,5) 2.7355 estimate D2E/DX2 ! ! R9 R(2,10) 2.493 estimate D2E/DX2 ! ! R10 R(3,5) 2.4977 estimate D2E/DX2 ! ! R11 R(3,6) 2.5612 estimate D2E/DX2 ! ! R12 R(3,9) 2.5451 estimate D2E/DX2 ! ! R13 R(3,10) 2.4938 estimate D2E/DX2 ! ! R14 R(4,5) 2.4629 estimate D2E/DX2 ! ! R15 R(4,7) 2.4799 estimate D2E/DX2 ! ! R16 R(4,8) 2.5632 estimate D2E/DX2 ! ! R17 R(4,10) 2.5263 estimate D2E/DX2 ! ! R18 R(5,6) 2.5508 estimate D2E/DX2 ! ! R19 R(5,7) 2.615 estimate D2E/DX2 ! ! R20 R(6,7) 2.4236 estimate D2E/DX2 ! ! R21 R(6,9) 2.4529 estimate D2E/DX2 ! ! R22 R(7,8) 2.4916 estimate D2E/DX2 ! ! R23 R(8,9) 2.4898 estimate D2E/DX2 ! ! R24 R(8,10) 2.5215 estimate D2E/DX2 ! ! R25 R(9,10) 2.5784 estimate D2E/DX2 ! ! R26 R(11,12) 1.3616 estimate D2E/DX2 ! ! R27 R(11,13) 1.3616 estimate D2E/DX2 ! ! R28 R(12,14) 1.4036 estimate D2E/DX2 ! ! R29 R(12,15) 1.0858 estimate D2E/DX2 ! ! R30 R(13,16) 1.4036 estimate D2E/DX2 ! ! R31 R(13,17) 1.0857 estimate D2E/DX2 ! ! R32 R(14,18) 1.408 estimate D2E/DX2 ! ! R33 R(14,19) 1.0854 estimate D2E/DX2 ! ! R34 R(16,18) 1.408 estimate D2E/DX2 ! ! R35 R(16,20) 1.0854 estimate D2E/DX2 ! ! R36 R(18,21) 1.0865 estimate D2E/DX2 ! ! A1 A(6,1,8) 79.2058 estimate D2E/DX2 ! ! A2 A(6,1,11) 153.6534 estimate D2E/DX2 ! ! A3 A(7,1,9) 59.2602 estimate D2E/DX2 ! ! A4 A(7,1,11) 134.6258 estimate D2E/DX2 ! ! A5 A(8,1,11) 125.1237 estimate D2E/DX2 ! ! A6 A(9,1,11) 146.3803 estimate D2E/DX2 ! ! A7 A(3,2,4) 78.5615 estimate D2E/DX2 ! ! A8 A(5,2,10) 58.3327 estimate D2E/DX2 ! ! A9 A(2,3,6) 100.9319 estimate D2E/DX2 ! ! A10 A(2,3,9) 93.2475 estimate D2E/DX2 ! ! A11 A(5,3,9) 83.0515 estimate D2E/DX2 ! ! A12 A(5,3,10) 61.6279 estimate D2E/DX2 ! ! A13 A(6,3,10) 97.0179 estimate D2E/DX2 ! ! A14 A(2,4,7) 128.4993 estimate D2E/DX2 ! ! A15 A(2,4,8) 115.8511 estimate D2E/DX2 ! ! A16 A(5,4,8) 99.7986 estimate D2E/DX2 ! ! A17 A(5,4,10) 61.642 estimate D2E/DX2 ! ! A18 A(7,4,10) 82.3748 estimate D2E/DX2 ! ! A19 A(2,5,6) 151.7762 estimate D2E/DX2 ! ! A20 A(2,5,7) 112.5358 estimate D2E/DX2 ! ! A21 A(3,5,4) 117.7206 estimate D2E/DX2 ! ! A22 A(3,5,7) 96.8319 estimate D2E/DX2 ! ! A23 A(4,5,6) 113.0621 estimate D2E/DX2 ! ! A24 A(1,6,3) 120.4968 estimate D2E/DX2 ! ! A25 A(1,6,5) 126.5601 estimate D2E/DX2 ! ! A26 A(3,6,7) 100.1923 estimate D2E/DX2 ! ! A27 A(5,6,9) 83.8273 estimate D2E/DX2 ! ! A28 A(7,6,9) 63.2142 estimate D2E/DX2 ! ! A29 A(1,7,4) 155.9968 estimate D2E/DX2 ! ! A30 A(1,7,5) 118.0289 estimate D2E/DX2 ! ! A31 A(4,7,6) 117.0746 estimate D2E/DX2 ! ! A32 A(5,7,8) 97.6681 estimate D2E/DX2 ! ! A33 A(6,7,8) 116.6946 estimate D2E/DX2 ! ! A34 A(1,8,4) 100.6074 estimate D2E/DX2 ! ! A35 A(1,8,10) 96.1233 estimate D2E/DX2 ! ! A36 A(4,8,9) 98.3085 estimate D2E/DX2 ! ! A37 A(7,8,9) 61.7377 estimate D2E/DX2 ! ! A38 A(7,8,10) 82.2409 estimate D2E/DX2 ! ! A39 A(1,9,3) 120.0074 estimate D2E/DX2 ! ! A40 A(1,9,10) 142.3882 estimate D2E/DX2 ! ! A41 A(3,9,8) 116.2961 estimate D2E/DX2 ! ! A42 A(6,9,8) 115.6714 estimate D2E/DX2 ! ! A43 A(6,9,10) 97.6092 estimate D2E/DX2 ! ! A44 A(2,10,8) 116.2189 estimate D2E/DX2 ! ! A45 A(2,10,9) 145.7099 estimate D2E/DX2 ! ! A46 A(3,10,4) 115.5084 estimate D2E/DX2 ! ! A47 A(3,10,8) 117.0253 estimate D2E/DX2 ! ! A48 A(4,10,9) 96.9815 estimate D2E/DX2 ! ! A49 A(1,11,12) 120.3052 estimate D2E/DX2 ! ! A50 A(1,11,13) 120.8636 estimate D2E/DX2 ! ! A51 A(12,11,13) 118.8295 estimate D2E/DX2 ! ! A52 A(11,12,14) 122.2217 estimate D2E/DX2 ! ! A53 A(11,12,15) 116.3171 estimate D2E/DX2 ! ! A54 A(14,12,15) 121.4612 estimate D2E/DX2 ! ! A55 A(11,13,16) 122.2382 estimate D2E/DX2 ! ! A56 A(11,13,17) 116.3421 estimate D2E/DX2 ! ! A57 A(16,13,17) 121.4197 estimate D2E/DX2 ! ! A58 A(12,14,18) 118.9162 estimate D2E/DX2 ! ! A59 A(12,14,19) 119.7777 estimate D2E/DX2 ! ! A60 A(18,14,19) 121.306 estimate D2E/DX2 ! ! A61 A(13,16,18) 118.9025 estimate D2E/DX2 ! ! A62 A(13,16,20) 119.7801 estimate D2E/DX2 ! ! A63 A(18,16,20) 121.3174 estimate D2E/DX2 ! ! A64 A(14,18,16) 118.8918 estimate D2E/DX2 ! ! A65 A(14,18,21) 120.5533 estimate D2E/DX2 ! ! A66 A(16,18,21) 120.5549 estimate D2E/DX2 ! ! D1 D(8,1,6,3) -51.6415 estimate D2E/DX2 ! ! D2 D(8,1,6,5) 19.7999 estimate D2E/DX2 ! ! D3 D(11,1,6,3) 149.1655 estimate D2E/DX2 ! ! D4 D(11,1,6,5) -139.3931 estimate D2E/DX2 ! ! D5 D(9,1,7,4) 16.5219 estimate D2E/DX2 ! ! D6 D(9,1,7,5) -56.5711 estimate D2E/DX2 ! ! D7 D(11,1,7,4) -124.2226 estimate D2E/DX2 ! ! D8 D(11,1,7,5) 162.6844 estimate D2E/DX2 ! ! D9 D(6,1,8,4) -37.6028 estimate D2E/DX2 ! ! D10 D(6,1,8,10) 22.5256 estimate D2E/DX2 ! ! D11 D(11,1,8,4) 131.2843 estimate D2E/DX2 ! ! D12 D(11,1,8,10) -168.5874 estimate D2E/DX2 ! ! D13 D(7,1,9,3) 82.1607 estimate D2E/DX2 ! ! D14 D(7,1,9,10) 6.4086 estimate D2E/DX2 ! ! D15 D(11,1,9,3) -152.2678 estimate D2E/DX2 ! ! D16 D(11,1,9,10) 131.9802 estimate D2E/DX2 ! ! D17 D(6,1,11,12) -145.2446 estimate D2E/DX2 ! ! D18 D(6,1,11,13) 34.2836 estimate D2E/DX2 ! ! D19 D(7,1,11,12) 111.3083 estimate D2E/DX2 ! ! D20 D(7,1,11,13) -69.1635 estimate D2E/DX2 ! ! D21 D(8,1,11,12) 60.0085 estimate D2E/DX2 ! ! D22 D(8,1,11,13) -120.4633 estimate D2E/DX2 ! ! D23 D(9,1,11,12) 10.5094 estimate D2E/DX2 ! ! D24 D(9,1,11,13) -169.9624 estimate D2E/DX2 ! ! D25 D(4,2,3,6) -30.1844 estimate D2E/DX2 ! ! D26 D(4,2,3,9) 27.2409 estimate D2E/DX2 ! ! D27 D(3,2,4,7) 13.9016 estimate D2E/DX2 ! ! D28 D(3,2,4,8) -56.1055 estimate D2E/DX2 ! ! D29 D(10,2,5,6) 0.9732 estimate D2E/DX2 ! ! D30 D(10,2,5,7) -58.4306 estimate D2E/DX2 ! ! D31 D(5,2,10,8) 87.4672 estimate D2E/DX2 ! ! D32 D(5,2,10,9) 15.74 estimate D2E/DX2 ! ! D33 D(9,3,5,4) -46.037 estimate D2E/DX2 ! ! D34 D(9,3,5,7) 11.7126 estimate D2E/DX2 ! ! D35 D(10,3,5,4) 15.2956 estimate D2E/DX2 ! ! D36 D(10,3,5,7) 73.0451 estimate D2E/DX2 ! ! D37 D(2,3,6,1) 102.276 estimate D2E/DX2 ! ! D38 D(2,3,6,7) 35.4238 estimate D2E/DX2 ! ! D39 D(10,3,6,1) 65.0033 estimate D2E/DX2 ! ! D40 D(10,3,6,7) -1.8489 estimate D2E/DX2 ! ! D41 D(2,3,9,1) -116.0739 estimate D2E/DX2 ! ! D42 D(2,3,9,8) 5.4919 estimate D2E/DX2 ! ! D43 D(5,3,9,1) -74.5048 estimate D2E/DX2 ! ! D44 D(5,3,9,8) 47.0609 estimate D2E/DX2 ! ! D45 D(5,3,10,4) -14.6106 estimate D2E/DX2 ! ! D46 D(5,3,10,8) -83.571 estimate D2E/DX2 ! ! D47 D(6,3,10,4) 36.3706 estimate D2E/DX2 ! ! D48 D(6,3,10,8) -32.5897 estimate D2E/DX2 ! ! D49 D(8,4,5,3) 32.0343 estimate D2E/DX2 ! ! D50 D(8,4,5,6) -36.1106 estimate D2E/DX2 ! ! D51 D(10,4,5,3) -15.0915 estimate D2E/DX2 ! ! D52 D(10,4,5,6) -83.2364 estimate D2E/DX2 ! ! D53 D(2,4,7,1) -66.2283 estimate D2E/DX2 ! ! D54 D(2,4,7,6) 7.4226 estimate D2E/DX2 ! ! D55 D(10,4,7,1) -24.9712 estimate D2E/DX2 ! ! D56 D(10,4,7,6) 48.6796 estimate D2E/DX2 ! ! D57 D(2,4,8,1) 112.0212 estimate D2E/DX2 ! ! D58 D(2,4,8,9) 71.5184 estimate D2E/DX2 ! ! D59 D(5,4,8,1) 42.3787 estimate D2E/DX2 ! ! D60 D(5,4,8,9) 1.8759 estimate D2E/DX2 ! ! D61 D(5,4,10,3) 14.8194 estimate D2E/DX2 ! ! D62 D(5,4,10,9) 75.0711 estimate D2E/DX2 ! ! D63 D(7,4,10,3) -49.5559 estimate D2E/DX2 ! ! D64 D(7,4,10,9) 10.6958 estimate D2E/DX2 ! ! D65 D(2,5,6,1) -57.6646 estimate D2E/DX2 ! ! D66 D(2,5,6,9) -10.5944 estimate D2E/DX2 ! ! D67 D(4,5,6,1) 3.3422 estimate D2E/DX2 ! ! D68 D(4,5,6,9) 50.4124 estimate D2E/DX2 ! ! D69 D(2,5,7,1) 136.868 estimate D2E/DX2 ! ! D70 D(2,5,7,8) 34.195 estimate D2E/DX2 ! ! D71 D(3,5,7,1) 34.1464 estimate D2E/DX2 ! ! D72 D(3,5,7,8) -68.5266 estimate D2E/DX2 ! ! D73 D(3,6,7,4) -33.8339 estimate D2E/DX2 ! ! D74 D(3,6,7,8) 36.7931 estimate D2E/DX2 ! ! D75 D(9,6,7,4) -83.801 estimate D2E/DX2 ! ! D76 D(9,6,7,8) -13.174 estimate D2E/DX2 ! ! D77 D(5,6,9,8) -50.1604 estimate D2E/DX2 ! ! D78 D(5,6,9,10) 9.7387 estimate D2E/DX2 ! ! D79 D(7,6,9,8) 13.0661 estimate D2E/DX2 ! ! D80 D(7,6,9,10) 72.9651 estimate D2E/DX2 ! ! D81 D(5,7,8,9) 74.1281 estimate D2E/DX2 ! ! D82 D(5,7,8,10) 11.9043 estimate D2E/DX2 ! ! D83 D(6,7,8,9) 13.1535 estimate D2E/DX2 ! ! D84 D(6,7,8,10) -49.0702 estimate D2E/DX2 ! ! D85 D(4,8,9,3) -34.7176 estimate D2E/DX2 ! ! D86 D(4,8,9,6) 34.7523 estimate D2E/DX2 ! ! D87 D(7,8,9,3) -82.3481 estimate D2E/DX2 ! ! D88 D(7,8,9,6) -12.8782 estimate D2E/DX2 ! ! D89 D(1,8,10,2) -119.6218 estimate D2E/DX2 ! ! D90 D(1,8,10,3) 6.9505 estimate D2E/DX2 ! ! D91 D(7,8,10,2) -79.0716 estimate D2E/DX2 ! ! D92 D(7,8,10,3) 47.5007 estimate D2E/DX2 ! ! D93 D(1,9,10,2) 25.2675 estimate D2E/DX2 ! ! D94 D(1,9,10,4) -16.2265 estimate D2E/DX2 ! ! D95 D(6,9,10,2) -24.247 estimate D2E/DX2 ! ! D96 D(6,9,10,4) -65.741 estimate D2E/DX2 ! ! D97 D(1,11,12,14) 179.5071 estimate D2E/DX2 ! ! D98 D(1,11,12,15) -0.4905 estimate D2E/DX2 ! ! D99 D(13,11,12,14) -0.0306 estimate D2E/DX2 ! ! D100 D(13,11,12,15) 179.9718 estimate D2E/DX2 ! ! D101 D(1,11,13,16) -179.503 estimate D2E/DX2 ! ! D102 D(1,11,13,17) 0.5169 estimate D2E/DX2 ! ! D103 D(12,11,13,16) 0.0321 estimate D2E/DX2 ! ! D104 D(12,11,13,17) -179.9481 estimate D2E/DX2 ! ! D105 D(11,12,14,18) 0.0049 estimate D2E/DX2 ! ! D106 D(11,12,14,19) 179.9873 estimate D2E/DX2 ! ! D107 D(15,12,14,18) -179.9976 estimate D2E/DX2 ! ! D108 D(15,12,14,19) -0.0152 estimate D2E/DX2 ! ! D109 D(11,13,16,18) -0.0078 estimate D2E/DX2 ! ! D110 D(11,13,16,20) -179.9709 estimate D2E/DX2 ! ! D111 D(17,13,16,18) 179.9714 estimate D2E/DX2 ! ! D112 D(17,13,16,20) 0.0083 estimate D2E/DX2 ! ! D113 D(12,14,18,16) 0.0196 estimate D2E/DX2 ! ! D114 D(12,14,18,21) -179.9955 estimate D2E/DX2 ! ! D115 D(19,14,18,16) -179.9625 estimate D2E/DX2 ! ! D116 D(19,14,18,21) 0.0224 estimate D2E/DX2 ! ! D117 D(13,16,18,14) -0.0183 estimate D2E/DX2 ! ! D118 D(13,16,18,21) 179.9969 estimate D2E/DX2 ! ! D119 D(20,16,18,14) 179.9442 estimate D2E/DX2 ! ! D120 D(20,16,18,21) -0.0406 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 126 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Aug 3 15:47:01 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.373179 -0.508492 -0.060059 2 29 0 -0.630133 0.596888 6.440154 3 29 0 1.883970 -1.280855 3.988332 4 29 0 -1.596773 1.137237 4.242449 5 29 0 -0.587948 -1.108817 4.301968 6 29 0 0.324203 -1.854794 2.039609 7 29 0 -1.104550 0.102872 2.042962 8 29 0 -0.018244 2.280468 2.577709 9 29 0 1.441156 0.328828 2.067312 10 29 0 0.908498 0.953792 4.511407 11 7 0 0.172652 -0.254385 -2.081486 12 6 0 0.986006 0.609518 -2.749405 13 6 0 -0.765025 -0.948909 -2.783171 14 6 0 0.890475 0.807195 -4.135724 15 1 0 1.718335 1.142099 -2.150137 16 6 0 -0.920711 -0.804822 -4.170600 17 1 0 -1.392014 -1.625506 -2.210499 18 6 0 -0.078996 0.088267 -4.860702 19 1 0 1.559275 1.506200 -4.627921 20 1 0 -1.681930 -1.378231 -4.690092 21 1 0 -0.176115 0.220645 -5.934700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.669428 0.000000 3 Cu 4.389591 3.982218 0.000000 4 Cu 5.010061 2.460951 4.245859 0.000000 5 Cu 4.506820 2.735517 2.497668 2.462931 0.000000 6 Cu 2.494701 5.127017 2.561211 4.182691 2.550837 7 Cu 2.641997 4.450216 3.824973 2.479907 2.614990 8 Cu 3.858668 4.257621 4.276833 2.563219 3.845111 9 Cu 2.523368 4.846014 2.545090 3.822795 3.343318 10 Cu 4.829403 2.492956 2.493752 2.526336 2.556867 11 N 2.047181 8.601598 6.389441 6.712648 6.485141 12 C 2.976254 9.330598 7.055278 7.472300 7.426430 13 C 2.984094 9.352936 7.278778 7.375849 7.089154 14 C 4.313893 10.686705 8.446732 8.745805 8.777897 15 H 2.983676 8.922201 6.601435 7.201051 7.212158 16 C 4.319550 10.706882 8.640661 8.660718 8.484547 17 H 2.998003 8.964000 7.019712 7.022479 6.582226 18 C 4.858679 11.325714 9.166959 9.288237 9.254542 19 H 5.131391 11.319127 9.061618 9.422327 9.549439 20 H 5.139759 11.352962 9.382972 9.280362 9.062368 21 H 5.945147 12.388895 10.245244 10.316626 10.330849 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423592 0.000000 8 Cu 4.184162 2.491573 0.000000 9 Cu 2.452867 2.555831 2.489830 0.000000 10 Cu 3.786732 3.296914 2.521529 2.578353 0.000000 11 N 4.423540 4.332431 5.307543 4.377415 6.742952 12 C 5.426368 5.252990 5.672630 4.846309 7.269382 13 C 5.026554 4.951069 6.302824 5.479692 7.722164 14 C 6.748450 6.530877 6.932999 6.245777 8.648392 15 H 5.336566 5.160500 5.163731 4.304081 6.713231 16 C 6.420198 6.282202 7.474833 6.765731 9.045218 17 H 4.589269 4.600202 6.330150 5.490532 7.558382 18 C 7.179996 6.979438 7.754959 7.096908 9.463652 19 H 7.568199 7.318878 7.416816 6.798992 9.179106 20 H 7.038505 6.918168 8.305110 7.637422 9.839523 21 H 8.255142 8.032370 8.759503 8.164524 10.527822 11 12 13 14 15 11 N 0.000000 12 C 1.361612 0.000000 13 C 1.361603 2.344343 0.000000 14 C 2.421180 1.403596 2.766583 0.000000 15 H 2.084230 1.085850 3.307585 2.177169 0.000000 16 C 2.421326 2.766898 1.403552 2.424915 3.851926 17 H 2.084418 3.307678 1.085749 3.851530 4.163838 18 C 2.811543 2.421468 2.421261 1.407951 3.418789 19 H 3.392154 2.159050 3.851367 1.085430 2.509439 20 H 3.392245 3.851661 2.159023 3.420625 4.936115 21 H 3.898018 3.412895 3.412742 2.172089 4.331389 16 17 18 19 20 16 C 0.000000 17 H 2.176613 0.000000 18 C 1.407954 3.418276 0.000000 19 H 3.420569 4.935749 2.179140 0.000000 20 H 1.085414 2.508701 2.179247 4.339264 0.000000 21 H 2.172108 4.330861 1.086475 2.524262 2.524466 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039984 0.0874526 0.0819543 Leave Link 202 at Sun Aug 3 15:47:30 2008, MaxMem= 1009254400 cpu: 6.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 700 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3641.5954177714 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Aug 3 15:47:59 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26024. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 5 IRanWt= -1 IRanGd= 0. NRdTot= 1760 NPtTot= 560742 NUsed= 573147 NTot= 573179 NSgBfM= 297 297 297 297. Leave Link 302 at Sun Aug 3 15:49:30 2008, MaxMem= 1009254400 cpu: 158.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Aug 3 15:49:57 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l401.exe) SCF restart from the checkpoint file: Cu10pyrZ00.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Aug 3 15:51:30 2008, MaxMem= 1009254400 cpu: 175.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 573146 words used for storage of precomputed grid. IEnd= 916944 IEndB= 916944 NGot=1009254400 MDV=1008446817 LenX=1008446817 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -2210.08247275585 DIIS: error= 1.45D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2210.08247275585 IErMin= 1 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 1.19D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=7.60D-09 MaxDP=1.54D-07 OVMax= 2.24D-07 SCF Done: E(RB+HF-LYP) = -2210.08247276 A.U. after 1 cycles Convg = 0.7604D-08 -V/T = 2.4530 S**2 = 0.0000 KE= 1.521055914087D+03 PE=-1.266697064799D+04 EE= 5.294236843379D+03 Leave Link 502 at Sun Aug 3 15:54:31 2008, MaxMem= 1009254400 cpu: 515.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39823 -10.27649 -10.27626 -10.25843 -10.24947 Alpha occ. eigenvalues -- -10.24939 -4.28149 -4.28130 -4.28064 -4.28026 Alpha occ. eigenvalues -- -4.27961 -4.27703 -4.27618 -4.27449 -4.27356 Alpha occ. eigenvalues -- -4.25355 -2.79003 -2.78948 -2.78936 -2.78909 Alpha occ. eigenvalues -- -2.78862 -2.78860 -2.78793 -2.78773 -2.78753 Alpha occ. eigenvalues -- -2.78732 -2.78705 -2.78664 -2.78618 -2.78613 Alpha occ. eigenvalues -- -2.78528 -2.78507 -2.78440 -2.78375 -2.78334 Alpha occ. eigenvalues -- -2.78317 -2.78259 -2.78240 -2.78172 -2.78162 Alpha occ. eigenvalues -- -2.78060 -2.78003 -2.77941 -2.76308 -2.75963 Alpha occ. eigenvalues -- -2.75900 -0.99855 -0.85038 -0.81165 -0.67927 Alpha occ. eigenvalues -- -0.67420 -0.57591 -0.52844 -0.51437 -0.47893 Alpha occ. eigenvalues -- -0.45913 -0.44502 -0.41142 -0.36151 -0.34918 Alpha occ. eigenvalues -- -0.33745 -0.30981 -0.30900 -0.30514 -0.30246 Alpha occ. eigenvalues -- -0.29675 -0.29357 -0.29228 -0.29099 -0.28966 Alpha occ. eigenvalues -- -0.28913 -0.28852 -0.28697 -0.28588 -0.27889 Alpha occ. eigenvalues -- -0.27552 -0.27446 -0.27242 -0.26999 -0.26919 Alpha occ. eigenvalues -- -0.26513 -0.26350 -0.26155 -0.26069 -0.25848 Alpha occ. eigenvalues -- -0.25614 -0.25442 -0.25382 -0.25237 -0.25098 Alpha occ. eigenvalues -- -0.24969 -0.24884 -0.24708 -0.24505 -0.24379 Alpha occ. eigenvalues -- -0.24283 -0.24256 -0.24124 -0.23952 -0.23900 Alpha occ. eigenvalues -- -0.23744 -0.23707 -0.23614 -0.23458 -0.23401 Alpha occ. eigenvalues -- -0.23214 -0.23106 -0.22951 -0.22894 -0.22783 Alpha occ. eigenvalues -- -0.22427 -0.22219 -0.21395 -0.19442 -0.17253 Alpha occ. eigenvalues -- -0.14140 Alpha virt. eigenvalues -- -0.08232 -0.07486 -0.06569 -0.06415 -0.06029 Alpha virt. eigenvalues -- -0.05809 -0.03505 -0.02646 -0.00241 0.00029 Alpha virt. eigenvalues -- 0.00150 0.00553 0.01320 0.01784 0.02565 Alpha virt. eigenvalues -- 0.03091 0.03613 0.04031 0.04123 0.04199 Alpha virt. eigenvalues -- 0.04611 0.04777 0.05157 0.05989 0.06655 Alpha virt. eigenvalues -- 0.06860 0.07092 0.07184 0.07701 0.07861 Alpha virt. eigenvalues -- 0.08061 0.08210 0.08362 0.08669 0.08789 Alpha virt. eigenvalues -- 0.09069 0.09264 0.09393 0.09505 0.10066 Alpha virt. eigenvalues -- 0.10295 0.10516 0.11169 0.11551 0.11919 Alpha virt. eigenvalues -- 0.12064 0.12414 0.12756 0.13714 0.14793 Alpha virt. eigenvalues -- 0.14916 0.15195 0.15722 0.17414 0.17743 Alpha virt. eigenvalues -- 0.18097 0.19977 0.22278 0.22335 0.22908 Alpha virt. eigenvalues -- 0.23322 0.24056 0.24587 0.24799 0.26950 Alpha virt. eigenvalues -- 0.27542 0.28513 0.29332 0.29512 0.29773 Alpha virt. eigenvalues -- 0.30788 0.30928 0.31312 0.31810 0.31923 Alpha virt. eigenvalues -- 0.33076 0.33403 0.34332 0.34900 0.36250 Alpha virt. eigenvalues -- 0.37467 0.38098 0.38386 0.40066 0.40626 Alpha virt. eigenvalues -- 0.42511 0.42999 0.44006 0.47102 0.54533 Alpha virt. eigenvalues -- 0.55117 0.59988 0.61294 0.61531 0.63780 Alpha virt. eigenvalues -- 0.66209 0.67331 0.68995 0.69726 0.70747 Alpha virt. eigenvalues -- 0.72181 0.73036 0.74338 0.74603 0.75068 Alpha virt. eigenvalues -- 0.76811 0.77555 0.79833 0.81578 0.82852 Alpha virt. eigenvalues -- 0.83420 0.85828 0.87153 0.87705 0.88887 Alpha virt. eigenvalues -- 0.89760 0.91161 0.91282 0.92066 0.94793 Alpha virt. eigenvalues -- 0.96632 0.99673 1.00842 1.01942 1.02555 Alpha virt. eigenvalues -- 1.03985 1.05624 1.07226 1.07887 1.09260 Alpha virt. eigenvalues -- 1.09767 1.10314 1.10946 1.12729 1.13296 Alpha virt. eigenvalues -- 1.14966 1.17075 1.18138 1.19018 1.19770 Alpha virt. eigenvalues -- 1.22501 1.23887 1.25284 1.28918 1.30287 Alpha virt. eigenvalues -- 1.30455 1.31879 1.33469 1.34400 1.35667 Alpha virt. eigenvalues -- 1.35974 1.36493 1.38001 1.40284 1.40651 Alpha virt. eigenvalues -- 1.46650 1.49470 1.68052 1.71510 2.01199 Alpha virt. eigenvalues -- 2.07505 2.16533 2.35971 2.47257 2.98529 Alpha virt. eigenvalues -- 3.80297 5.24796 7.08478 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.22219 -0.21395 -0.19442 -0.17253 -0.14140 1 1 Cu 1S 0.00018 0.00055 0.00014 0.00008 0.00254 2 2S -0.00278 0.08304 0.03126 -0.07834 0.22758 3 3S 0.00534 -0.02935 -0.02440 0.00085 -0.04272 4 4PX 0.00357 -0.00074 0.00371 -0.01113 -0.01281 5 4PY 0.00315 0.00381 -0.01085 -0.01212 0.00676 6 4PZ 0.00016 -0.03397 -0.01500 0.01710 -0.03972 7 5PX -0.01760 -0.00147 -0.01414 0.03944 0.05030 8 5PY -0.01423 -0.00448 0.03335 0.03612 -0.02322 9 5PZ 0.00244 0.04327 0.02840 -0.02907 0.07327 10 6PX 0.01835 -0.00144 -0.00477 -0.00931 -0.04717 11 6PY 0.01467 -0.00066 -0.00319 -0.00778 -0.00326 12 6PZ 0.00318 0.02413 0.00580 0.00964 -0.05302 13 7D 0 0.00863 0.22341 0.10770 -0.03933 0.10110 14 7D+1 0.09538 0.06412 0.05500 -0.06888 -0.01782 15 7D-1 0.06801 -0.04233 -0.12159 -0.04772 -0.01083 16 7D+2 0.03781 -0.02756 0.02332 0.00683 0.00618 17 7D-2 0.02596 -0.01162 -0.00898 0.01043 -0.02186 18 8D 0 0.00304 0.07665 0.03695 -0.01527 0.03734 19 8D+1 0.03015 0.02153 0.01813 -0.02270 -0.00421 20 8D-1 0.02150 -0.01489 -0.04035 -0.01499 -0.00524 21 8D+2 0.01164 -0.00807 0.00634 0.00176 0.00188 22 8D-2 0.00839 -0.00362 -0.00272 0.00288 -0.00535 23 2 Cu 1S -0.00032 0.00208 0.00054 0.00077 0.00269 24 2S 0.00991 -0.19211 -0.08667 -0.08670 0.31992 25 3S -0.00007 -0.04084 -0.01128 -0.01212 0.12453 26 4PX -0.00885 -0.00052 0.00693 -0.01359 -0.00160 27 4PY -0.00003 0.00069 -0.01037 -0.00429 -0.00877 28 4PZ 0.00047 -0.01502 -0.00197 -0.00649 0.00045 29 5PX 0.06024 0.00546 -0.01991 0.04662 0.00076 30 5PY 0.00168 -0.00548 0.03163 0.01537 0.02930 31 5PZ 0.00288 0.00971 -0.00771 0.00403 0.05550 32 6PX 0.01309 -0.00482 0.00368 -0.00769 -0.00620 33 6PY -0.00200 0.01163 -0.00020 -0.00560 -0.00369 34 6PZ -0.00064 0.01193 -0.00417 -0.01320 0.06007 35 7D 0 0.07308 0.00994 -0.06617 0.02893 0.02182 36 7D+1 0.55058 0.04301 -0.07091 0.09952 0.00263 37 7D-1 0.00762 -0.03168 0.12120 0.03082 0.04170 38 7D+2 -0.13394 -0.00553 0.03565 -0.00679 -0.01848 39 7D-2 -0.19755 0.03434 -0.04848 0.00912 -0.00449 40 8D 0 0.02414 0.00197 -0.02361 0.00788 0.01194 41 8D+1 0.18153 0.01446 -0.02388 0.03365 0.00090 42 8D-1 0.00225 -0.00921 0.04021 0.01041 0.01084 43 8D+2 -0.04399 -0.00203 0.01072 -0.00268 -0.00419 44 8D-2 -0.06519 0.01065 -0.01503 0.00258 -0.00109 45 3 Cu 1S 0.00053 -0.00052 -0.00014 0.00109 0.00000 46 2S -0.02127 0.04826 -0.24316 0.17358 -0.12435 47 3S 0.00957 0.01598 -0.02584 0.06418 -0.00854 48 4PX -0.00113 -0.00252 -0.01067 -0.01365 -0.01503 49 4PY 0.00157 0.00662 -0.00482 -0.02379 -0.00928 50 4PZ 0.00472 0.02104 0.00309 0.00111 -0.00090 51 5PX 0.00012 0.01509 0.00163 0.05896 0.02984 52 5PY -0.00118 -0.02530 0.03542 0.06249 0.04122 53 5PZ -0.01464 -0.07045 -0.02676 0.00446 -0.02028 54 6PX -0.00484 0.00231 -0.01809 0.01008 -0.00644 55 6PY 0.00509 0.00953 -0.00475 -0.00229 0.01478 56 6PZ -0.01441 0.00581 -0.01047 0.01169 -0.01025 57 7D 0 -0.04750 -0.14564 0.01010 0.01784 -0.07311 58 7D+1 -0.00162 -0.14507 -0.04738 0.02964 0.03066 59 7D-1 0.11822 0.08406 0.07475 0.04123 -0.00799 60 7D+2 -0.04585 -0.00023 0.04096 0.12585 0.03222 61 7D-2 0.00480 -0.10385 0.05475 0.01286 0.02348 62 8D 0 -0.01469 -0.04833 0.00393 0.00426 -0.02099 63 8D+1 -0.00157 -0.04805 -0.01563 0.01091 0.00897 64 8D-1 0.03796 0.02771 0.02415 0.01304 -0.00210 65 8D+2 -0.01479 -0.00056 0.01398 0.04193 0.01040 66 8D-2 0.00094 -0.03470 0.01943 0.00378 0.00889 67 4 Cu 1S 0.00159 0.00167 -0.00071 -0.00019 0.00018 68 2S 0.04376 -0.16679 0.10243 -0.13398 -0.04452 69 3S 0.08041 0.09519 -0.02637 -0.01764 -0.00404 70 4PX 0.00509 0.00579 -0.00055 -0.01428 -0.00786 71 4PY 0.00123 -0.00012 -0.01643 -0.02253 -0.00649 72 4PZ -0.00878 0.01706 0.02794 0.00431 -0.05638 73 5PX -0.01448 0.01232 -0.01381 0.05531 0.02785 74 5PY -0.00002 -0.01260 0.04924 0.05714 0.01674 75 5PZ 0.05025 -0.05708 -0.07763 -0.00742 0.16081 76 6PX -0.00640 -0.00720 -0.00004 0.01248 0.00991 77 6PY -0.00387 -0.02486 0.01835 -0.00992 -0.00037 78 6PZ -0.01049 -0.05215 0.01445 -0.02288 0.04546 79 7D 0 -0.31420 0.04693 -0.04636 0.03220 -0.02482 80 7D+1 -0.05769 0.13285 0.10107 0.04351 -0.06726 81 7D-1 0.01897 -0.07964 0.01714 0.04535 0.04691 82 7D+2 0.05985 0.01227 -0.01002 -0.09825 -0.04117 83 7D-2 -0.00039 0.04178 -0.11001 -0.03309 -0.00203 84 8D 0 -0.10104 0.01447 -0.01584 0.01087 -0.00721 85 8D+1 -0.01803 0.04332 0.03372 0.01416 -0.02172 86 8D-1 0.00555 -0.02654 0.00423 0.01403 0.01521 87 8D+2 0.01943 0.00447 -0.00434 -0.03261 -0.01310 88 8D-2 -0.00102 0.01496 -0.03786 -0.00980 -0.00104 89 5 Cu 1S 0.00030 0.00045 0.00166 -0.00066 -0.00023 90 2S 0.01254 -0.06286 -0.14999 -0.14981 -0.14658 91 3S 0.00968 0.04469 0.06679 -0.00255 0.03857 92 4PX 0.00765 -0.00955 0.02387 -0.03030 0.00477 93 4PY -0.00167 0.01975 -0.01514 0.00052 -0.01511 94 4PZ -0.00109 0.02474 0.00740 -0.00927 -0.03695 95 5PX -0.02340 0.02933 -0.05078 0.08985 -0.00183 96 5PY 0.00705 -0.04718 0.05673 0.01623 0.05752 97 5PZ 0.01127 -0.08103 -0.03351 0.02166 0.09048 98 6PX 0.00374 0.01101 -0.00853 0.01552 0.04743 99 6PY -0.02467 -0.00841 0.03615 0.03402 -0.00333 100 6PZ -0.01628 -0.01318 -0.02191 -0.01279 -0.01721 101 7D 0 -0.01540 -0.12957 -0.02365 0.10879 -0.04886 102 7D+1 0.07709 0.07296 -0.04476 0.02938 0.01882 103 7D-1 -0.05995 0.09601 0.12917 0.02989 -0.08136 104 7D+2 0.06365 -0.15077 0.12952 -0.05580 0.02956 105 7D-2 0.15863 -0.01862 0.00302 -0.09600 -0.04386 106 8D 0 -0.00554 -0.04271 -0.00545 0.03597 -0.01318 107 8D+1 0.02416 0.02474 -0.01521 0.00948 0.00556 108 8D-1 -0.01886 0.03030 0.04179 0.00971 -0.02645 109 8D+2 0.02022 -0.05008 0.04418 -0.01857 0.00967 110 8D-2 0.05095 -0.00621 0.00314 -0.03120 -0.01282 111 6 Cu 1S 0.00014 -0.00207 0.00036 0.00011 -0.00093 112 2S -0.00509 0.17375 -0.10682 -0.14786 0.02701 113 3S 0.00564 -0.05557 0.01834 -0.02412 -0.01306 114 4PX 0.00024 -0.00480 0.01132 -0.02808 -0.01340 115 4PY -0.00241 -0.00932 -0.01193 0.00143 -0.01562 116 4PZ 0.00123 0.01280 0.02409 -0.01168 0.05798 117 5PX -0.00034 0.01102 -0.02776 0.08033 0.03706 118 5PY 0.01101 0.00079 0.04302 0.01081 0.03608 119 5PZ 0.00380 -0.05636 -0.06393 0.03026 -0.16482 120 6PX 0.00393 0.02462 -0.02124 0.01098 0.00798 121 6PY 0.00981 -0.01717 0.02147 0.01681 -0.00379 122 6PZ -0.02827 -0.00235 -0.01125 0.03171 -0.04816 123 7D 0 0.11418 -0.02554 0.08399 0.01193 0.01813 124 7D+1 -0.04940 0.00486 0.06158 -0.07142 -0.00763 125 7D-1 -0.00456 0.17817 0.05675 -0.04602 0.09791 126 7D+2 0.01188 0.00111 0.10157 0.02085 0.04174 127 7D-2 0.02659 -0.05262 0.04775 -0.09908 -0.04377 128 8D 0 0.03691 -0.00985 0.02868 0.00536 0.00449 129 8D+1 -0.01542 0.00104 0.01937 -0.02275 -0.00240 130 8D-1 -0.00136 0.05663 0.01973 -0.01542 0.03143 131 8D+2 0.00450 -0.00156 0.03469 0.00883 0.01164 132 8D-2 0.00810 -0.01817 0.01768 -0.03335 -0.01442 133 7 Cu 1S 0.00008 -0.00134 -0.00201 -0.00022 -0.00119 134 2S -0.00919 0.06350 0.14985 -0.17627 -0.10514 135 3S -0.00048 -0.07959 -0.07589 0.01719 0.07040 136 4PX -0.00264 -0.01736 0.00022 -0.01468 -0.02407 137 4PY -0.00050 0.01699 -0.03132 -0.02710 0.01238 138 4PZ -0.00023 0.01964 0.00382 0.00202 0.04492 139 5PX 0.00966 0.03349 -0.01940 0.06122 0.07870 140 5PY 0.00927 -0.04048 0.07685 0.06693 -0.02499 141 5PZ 0.01341 -0.06346 -0.02630 0.00268 -0.11682 142 6PX 0.00877 0.03503 -0.04079 0.05397 0.00439 143 6PY 0.00091 -0.05645 0.04587 -0.00727 0.00875 144 6PZ -0.02581 -0.07497 -0.00980 0.01830 0.09397 145 7D 0 0.02399 0.20144 0.03871 0.08200 0.00058 146 7D+1 -0.05046 0.05582 0.07533 -0.07858 0.06678 147 7D-1 0.10939 0.02655 -0.11438 -0.01290 -0.04017 148 7D+2 -0.04673 -0.05976 0.04182 -0.05217 -0.06610 149 7D-2 -0.11897 0.13414 -0.11083 -0.09369 0.00651 150 8D 0 0.00812 0.06520 0.00992 0.02771 -0.00039 151 8D+1 -0.01688 0.01698 0.02331 -0.02556 0.02277 152 8D-1 0.03450 0.01043 -0.03724 -0.00460 -0.01345 153 8D+2 -0.01507 -0.01975 0.01243 -0.01671 -0.01978 154 8D-2 -0.03797 0.04402 -0.03963 -0.03058 0.00343 155 8 Cu 1S -0.00008 0.00019 0.00016 0.00109 0.00025 156 2S 0.00723 -0.03341 0.25800 0.16624 -0.09004 157 3S 0.00439 -0.00726 0.04161 0.05622 -0.03816 158 4PX -0.00356 -0.00815 0.00890 -0.02821 -0.01926 159 4PY 0.00030 0.00627 0.00702 -0.00017 -0.00625 160 4PZ 0.00108 0.01763 0.00471 -0.00595 0.00725 161 5PX 0.00958 0.02608 -0.02709 0.08744 0.05876 162 5PY 0.00231 -0.02314 0.01848 0.01965 0.00925 163 5PZ -0.00466 -0.06132 -0.02739 0.01458 -0.01023 164 6PX 0.01287 -0.00834 0.00677 -0.00437 -0.01342 165 6PY 0.00263 0.00221 0.01941 0.01026 -0.00967 166 6PZ 0.01185 0.00480 0.00285 -0.00846 0.00822 167 7D 0 0.01744 0.12326 -0.00022 0.00124 -0.06301 168 7D+1 0.05249 -0.01914 0.02946 -0.04794 0.00740 169 7D-1 -0.00513 -0.13869 -0.07336 0.02425 -0.04757 170 7D+2 -0.01848 0.09038 -0.04002 -0.04242 0.01418 171 7D-2 0.07602 0.08314 -0.05240 0.11956 0.05077 172 8D 0 0.00567 0.04075 -0.00070 -0.00121 -0.01848 173 8D+1 0.01594 -0.00626 0.00960 -0.01566 0.00206 174 8D-1 -0.00161 -0.04623 -0.02515 0.00655 -0.01447 175 8D+2 -0.00586 0.03001 -0.01415 -0.01471 0.00571 176 8D-2 0.02421 0.02789 -0.01823 0.03969 0.01708 177 9 Cu 1S -0.00014 -0.00229 -0.00037 0.00046 0.00120 178 2S 0.01061 0.12643 0.04425 0.17508 0.12269 179 3S -0.02507 -0.11355 -0.01977 -0.03867 0.02829 180 4PX -0.00115 0.00518 0.01988 -0.02011 -0.00152 181 4PY -0.00358 0.01843 -0.03081 -0.02424 0.00985 182 4PZ -0.00125 0.01469 0.01627 -0.03085 0.04393 183 5PX 0.00963 0.00837 -0.04749 0.07061 0.01412 184 5PY 0.01079 -0.03962 0.08062 0.06640 -0.01141 185 5PZ -0.00984 -0.06322 -0.04746 0.07257 -0.11935 186 6PX 0.00739 0.01790 -0.00440 0.03933 0.00638 187 6PY 0.02610 0.00664 0.00185 0.02063 -0.00146 188 6PZ 0.04748 -0.04720 -0.04438 -0.02294 -0.14127 189 7D 0 -0.16360 0.02970 0.08656 -0.07922 -0.03264 190 7D+1 0.01177 -0.14788 0.01265 0.00115 -0.06987 191 7D-1 -0.14875 -0.04501 -0.13941 0.01101 -0.07542 192 7D+2 0.01028 0.04542 -0.07199 0.06634 0.01378 193 7D-2 -0.02646 -0.14601 0.08900 0.11271 -0.03799 194 8D 0 -0.05318 0.00853 0.02738 -0.02658 -0.01187 195 8D+1 0.00384 -0.04587 0.00414 0.00211 -0.02342 196 8D-1 -0.04777 -0.01245 -0.04514 0.00435 -0.02397 197 8D+2 0.00283 0.01442 -0.02482 0.02008 0.00404 198 8D-2 -0.00800 -0.04861 0.03059 0.03727 -0.01114 199 10 Cu 1S -0.00176 0.00159 0.00003 0.00019 0.00210 200 2S -0.03222 -0.11223 -0.03716 0.18898 0.06193 201 3S -0.08947 0.11760 0.02438 -0.06595 0.09409 202 4PX 0.00283 -0.01895 0.01250 -0.03126 0.00728 203 4PY -0.00014 0.00570 -0.03290 -0.00485 -0.01087 204 4PZ 0.00947 0.01921 0.01964 0.02555 -0.03716 205 5PX 0.00454 0.03408 -0.03582 0.10028 -0.02223 206 5PY -0.00043 -0.02860 0.08127 0.02791 0.02742 207 5PZ -0.05546 -0.07262 -0.05456 -0.05337 0.10032 208 6PX -0.02208 -0.00788 0.02342 0.02573 0.05354 209 6PY -0.01842 -0.00765 -0.01460 0.03550 0.02141 210 6PZ 0.03890 -0.03465 -0.02396 0.03027 -0.02068 211 7D 0 0.29010 -0.02438 -0.09831 -0.05300 -0.06111 212 7D+1 -0.24169 -0.08363 -0.11100 0.02365 0.09856 213 7D-1 -0.00088 -0.11156 0.10931 0.02875 0.01314 214 7D+2 -0.00251 0.13619 -0.08367 0.06179 -0.03801 215 7D-2 0.01872 0.04512 0.01934 0.09889 -0.00547 216 8D 0 0.09351 -0.00768 -0.03203 -0.01865 -0.01863 217 8D+1 -0.07676 -0.02536 -0.03670 0.00570 0.03245 218 8D-1 -0.00023 -0.03564 0.03544 0.00790 0.00525 219 8D+2 -0.00136 0.04528 -0.02859 0.02075 -0.01148 220 8D-2 0.00548 0.01553 0.00713 0.03130 -0.00133 221 11 N 1S 0.00011 0.01678 0.00869 -0.00729 0.02010 222 2S -0.00028 -0.03609 -0.01878 0.01605 -0.04454 223 3S 0.00044 -0.07004 -0.03879 0.03514 -0.10728 224 4PX 0.00245 -0.00743 -0.00128 0.00106 -0.00692 225 4PY 0.00221 0.01144 0.00096 -0.00619 0.00875 226 4PZ -0.00088 -0.09727 -0.04949 0.03587 -0.09244 227 5PX -0.00627 -0.00914 -0.00221 0.00907 -0.00314 228 5PY -0.00561 0.00851 0.00615 0.00098 0.00997 229 5PZ -0.00073 -0.07922 -0.03660 0.03224 -0.07775 230 12 C 1S -0.00130 -0.00377 -0.00078 0.00320 0.00048 231 2S 0.00373 0.00828 0.00154 -0.00744 -0.00110 232 3S 0.01091 0.00640 -0.00760 -0.01852 -0.04130 233 4PX -0.00176 -0.01198 0.00291 0.00436 -0.03107 234 4PY -0.00296 -0.01696 -0.02019 0.00668 -0.01353 235 4PZ 0.00439 0.01717 0.00168 -0.01053 -0.00053 236 5PX -0.00078 0.00263 0.00363 -0.00570 -0.01376 237 5PY -0.00232 -0.00111 -0.01035 -0.00074 -0.01022 238 5PZ 0.00449 0.01112 0.00723 -0.01373 0.03783 239 13 C 1S 0.00120 -0.00330 -0.00241 -0.00180 -0.00136 240 2S -0.00349 0.00677 0.00541 0.00452 0.00348 241 3S -0.01037 0.00286 0.00791 0.03127 -0.02442 242 4PX -0.00200 0.01684 0.01942 -0.00880 0.01521 243 4PY -0.00147 0.00948 -0.00641 -0.00795 0.02659 244 4PZ -0.00422 0.01613 0.00733 0.00499 0.00585 245 5PX -0.00280 0.00123 0.00648 -0.00749 0.00791 246 5PY -0.00181 -0.00496 -0.00684 -0.00467 0.00846 247 5PZ -0.00460 0.00705 0.00493 -0.00995 0.04454 248 14 C 1S 0.00057 0.00377 0.00147 -0.00222 0.00249 249 2S -0.00156 -0.01019 -0.00466 0.00626 -0.01045 250 3S -0.00212 -0.01216 -0.00012 0.00454 0.02219 251 4PX 0.00003 -0.00164 -0.00111 0.00127 -0.00323 252 4PY 0.00079 0.00347 0.00154 -0.00231 0.00278 253 4PZ -0.00287 -0.02532 -0.01002 0.01191 -0.01328 254 5PX 0.00024 -0.00087 0.00110 0.00306 -0.00535 255 5PY 0.00057 0.00079 0.00000 0.00025 -0.00389 256 5PZ -0.00028 -0.01236 -0.00157 0.00666 0.00543 257 15 H 1S 0.00083 0.01104 0.00424 -0.00537 0.00496 258 2S -0.00118 0.01699 0.01141 -0.00007 0.02729 259 16 C 1S -0.00053 0.00357 0.00217 -0.00015 0.00324 260 2S 0.00137 -0.00961 -0.00612 0.00176 -0.01248 261 3S 0.00192 -0.01167 -0.00649 -0.01180 0.01968 262 4PX 0.00056 -0.00314 -0.00186 -0.00050 -0.00283 263 4PY -0.00001 0.00318 0.00198 0.00015 0.00431 264 4PZ 0.00251 -0.02420 -0.01330 0.00237 -0.01662 265 5PX 0.00121 -0.00103 0.00107 -0.00038 0.00476 266 5PY 0.00106 0.00307 0.00074 0.00160 0.00618 267 5PZ -0.00080 -0.01395 -0.00688 -0.00397 0.00338 268 17 H 1S -0.00075 0.01073 0.00591 -0.00016 0.00653 269 2S 0.00212 0.01728 0.00887 -0.01365 0.02184 270 18 C 1S 0.00001 0.00072 0.00047 -0.00067 0.00255 271 2S -0.00002 -0.00274 -0.00186 0.00212 -0.00726 272 3S -0.00108 -0.00799 -0.00345 0.00597 -0.02613 273 4PX -0.00011 -0.00113 -0.01144 -0.00145 0.00632 274 4PY 0.00049 0.00137 0.01158 -0.00227 -0.00857 275 4PZ 0.00002 0.00117 0.00225 0.00100 -0.00671 276 5PX 0.00124 0.00145 -0.00583 0.00010 0.00579 277 5PY 0.00122 0.00014 0.00807 0.00014 -0.00669 278 5PZ 0.00091 0.01171 0.00558 -0.00270 -0.00100 279 19 H 1S 0.00070 0.00700 0.00320 -0.00269 0.00632 280 2S 0.00133 0.01153 0.00604 -0.00583 0.01854 281 20 H 1S -0.00058 0.00682 0.00343 -0.00224 0.00623 282 2S -0.00059 0.01086 0.00673 -0.00440 0.01861 283 21 H 1S -0.00004 -0.00397 -0.00165 0.00063 -0.00021 284 2S 0.00069 0.00259 0.00102 -0.00227 0.00765 117 118 119 120 121 V V V V V EIGENVALUES -- -0.08232 -0.07486 -0.06569 -0.06415 -0.06029 1 1 Cu 1S -0.00003 0.00024 -0.00055 -0.00058 -0.00057 2 2S 0.00818 -0.00796 -0.00731 -0.01723 -0.02150 3 3S -0.01547 -0.02447 -0.10332 0.10518 0.06692 4 4PX 0.02333 -0.00290 0.03174 -0.00246 -0.01506 5 4PY -0.02793 0.01018 0.02224 0.03001 -0.00209 6 4PZ -0.00745 0.00342 0.00097 0.00073 0.00241 7 5PX -0.07970 -0.00099 -0.09932 0.01379 0.05185 8 5PY 0.10429 -0.04734 -0.09447 -0.09207 0.00777 9 5PZ 0.01054 0.02496 -0.01884 0.01628 0.00150 10 6PX -0.04717 0.04792 -0.14831 0.02286 -0.05030 11 6PY -0.00348 -0.01912 -0.05357 -0.12066 0.07673 12 6PZ -0.00193 -0.02739 -0.01418 0.08051 0.00824 13 7D 0 0.02226 0.04007 0.00427 -0.04601 -0.01863 14 7D+1 -0.03113 -0.05867 0.06212 -0.02780 -0.03402 15 7D-1 0.03408 0.07147 0.02732 0.07463 0.00346 16 7D+2 -0.00931 0.01612 0.02719 -0.00099 0.03721 17 7D-2 0.01122 0.02349 -0.00309 -0.00289 -0.01511 18 8D 0 0.00702 0.01097 0.00052 -0.01223 -0.00526 19 8D+1 -0.00870 -0.01888 0.01926 -0.00908 -0.00970 20 8D-1 0.00988 0.02203 0.00704 0.02307 0.00183 21 8D+2 -0.00218 0.00417 0.00625 0.00046 0.00694 22 8D-2 0.00343 0.00636 -0.00040 -0.00027 -0.00403 23 2 Cu 1S 0.00028 0.00163 0.00088 -0.00431 -0.00078 24 2S 0.02061 0.03232 0.01628 -0.10429 -0.01076 25 3S 0.01922 0.02609 0.10130 -0.03158 -0.01959 26 4PX -0.00933 0.01231 -0.03457 0.00101 0.01321 27 4PY 0.01259 -0.02141 -0.01123 -0.03068 0.00244 28 4PZ -0.00209 -0.00869 -0.00554 0.02721 0.00634 29 5PX 0.03481 -0.05540 0.12356 0.00800 -0.04151 30 5PY -0.04060 0.06853 0.01994 0.11319 -0.01441 31 5PZ 0.01407 0.02563 0.00767 -0.12911 -0.02250 32 6PX 0.02964 0.02173 0.09413 0.00466 -0.04262 33 6PY -0.02637 0.07606 0.05474 0.05133 -0.04780 34 6PZ 0.00940 0.03292 0.01313 -0.09224 -0.03104 35 7D 0 0.00356 0.02183 0.01302 -0.04803 -0.01341 36 7D+1 0.02371 -0.02868 0.07344 -0.00225 -0.02244 37 7D-1 -0.03538 0.05860 0.02875 0.05287 -0.00432 38 7D+2 -0.00019 0.00321 0.00559 -0.02853 0.01094 39 7D-2 -0.00539 0.01702 -0.02264 -0.01070 -0.00230 40 8D 0 0.00117 0.00758 0.00481 -0.01437 -0.00407 41 8D+1 0.00741 -0.00851 0.02300 -0.00125 -0.00745 42 8D-1 -0.01126 0.01847 0.01052 0.01640 -0.00073 43 8D+2 -0.00002 0.00080 0.00066 -0.00809 0.00308 44 8D-2 -0.00142 0.00468 -0.00700 -0.00295 -0.00036 45 3 Cu 1S -0.00131 0.00560 -0.00337 -0.00552 -0.00332 46 2S -0.02719 0.13266 -0.11185 -0.10361 -0.06638 47 3S 0.00703 0.08626 -0.02270 -0.04610 0.03463 48 4PX 0.00859 -0.01923 0.02902 -0.00113 0.01010 49 4PY -0.01550 0.04298 0.00834 -0.03056 0.00144 50 4PZ -0.01754 0.01733 -0.02103 0.03496 0.01569 51 5PX -0.03198 0.08875 -0.12929 -0.02228 -0.05932 52 5PY 0.05742 -0.16687 -0.00427 0.12506 0.01242 53 5PZ 0.05640 -0.05364 0.06670 -0.12512 -0.06588 54 6PX -0.02633 0.05860 -0.08420 -0.03644 -0.00608 55 6PY -0.02657 -0.11723 -0.03450 0.04047 -0.02032 56 6PZ -0.00640 -0.04319 0.00212 -0.13526 -0.10784 57 7D 0 0.02393 -0.03775 0.04093 -0.00853 -0.00143 58 7D+1 0.01476 -0.01718 -0.01704 -0.03708 -0.00384 59 7D-1 0.00587 -0.02517 -0.04905 0.00675 0.01366 60 7D+2 -0.00530 -0.00051 -0.00640 0.03360 -0.00776 61 7D-2 0.01857 -0.04412 -0.01770 0.02651 -0.00542 62 8D 0 0.00713 -0.01163 0.01289 -0.00267 -0.00033 63 8D+1 0.00440 -0.00427 -0.00451 -0.01094 -0.00188 64 8D-1 0.00114 -0.00689 -0.01250 0.00444 0.00380 65 8D+2 -0.00151 -0.00015 -0.00368 0.00990 -0.00241 66 8D-2 0.00574 -0.01436 -0.00511 0.00807 -0.00147 67 4 Cu 1S -0.00266 0.00562 -0.00569 0.00220 0.00037 68 2S -0.11002 0.12936 -0.20808 0.14658 0.02765 69 3S -0.03924 -0.00547 -0.03498 -0.11376 -0.09837 70 4PX -0.00598 0.01733 -0.03643 -0.01777 -0.00232 71 4PY 0.01984 -0.04720 -0.02006 -0.00482 0.00825 72 4PZ -0.00092 -0.00394 -0.00181 -0.00375 -0.00917 73 5PX 0.03918 -0.08634 0.16634 0.01333 -0.00065 74 5PY -0.07670 0.17773 0.02908 0.03430 -0.01883 75 5PZ -0.00062 0.02619 -0.01981 0.01331 0.04468 76 6PX 0.08483 -0.10147 0.15079 -0.02325 0.03890 77 6PY -0.04302 0.02869 0.04934 -0.00692 -0.02452 78 6PZ 0.10439 -0.01646 0.08371 -0.00312 0.09376 79 7D 0 -0.00489 -0.02264 0.03552 0.05669 0.01940 80 7D+1 -0.00590 -0.00151 -0.01406 0.00331 0.01533 81 7D-1 -0.00524 0.02764 0.00058 -0.05378 0.00171 82 7D+2 -0.00221 0.00467 -0.02542 -0.03712 0.00771 83 7D-2 0.02608 -0.04939 -0.03395 -0.00711 0.00335 84 8D 0 -0.00117 -0.00728 0.01085 0.01617 0.00525 85 8D+1 -0.00135 -0.00125 -0.00457 0.00197 0.00487 86 8D-1 -0.00127 0.00694 0.00088 -0.01505 -0.00042 87 8D+2 -0.00083 0.00092 -0.00952 -0.00990 0.00246 88 8D-2 0.00894 -0.01500 -0.00816 -0.00459 0.00042 89 5 Cu 1S 0.00105 -0.00127 0.00140 -0.00487 0.00112 90 2S 0.06514 -0.13814 0.02126 -0.10333 0.06296 91 3S -0.05398 0.10524 -0.02021 -0.05802 -0.03293 92 4PX -0.00369 -0.00516 -0.02109 0.00822 0.00882 93 4PY -0.00377 0.02367 0.02771 -0.03389 -0.00032 94 4PZ -0.00573 0.00003 0.01275 0.03506 0.00260 95 5PX 0.00530 0.03004 0.06651 -0.02229 -0.04212 96 5PY -0.00208 -0.04825 -0.10899 0.12654 -0.01028 97 5PZ 0.02582 -0.01570 -0.05805 -0.13472 0.00797 98 6PX 0.00824 -0.02381 -0.05833 0.00719 0.08901 99 6PY -0.04374 0.09440 0.06097 0.12836 -0.21482 100 6PZ -0.04040 0.10241 0.11062 -0.00070 -0.14077 101 7D 0 -0.01861 0.02159 -0.04034 0.01494 0.00095 102 7D+1 -0.01971 0.02761 -0.02560 0.02089 0.02836 103 7D-1 0.01222 -0.03932 -0.04295 -0.00126 -0.00361 104 7D+2 -0.01115 0.00073 0.03203 0.03854 0.01426 105 7D-2 -0.03267 0.06349 -0.05167 -0.02386 0.00760 106 8D 0 -0.00592 0.00767 -0.01058 0.00366 -0.00072 107 8D+1 -0.00629 0.00841 -0.00792 0.00671 0.00766 108 8D-1 0.00373 -0.01156 -0.01233 0.00104 -0.00084 109 8D+2 -0.00396 0.00190 0.01028 0.01041 0.00322 110 8D-2 -0.01044 0.01907 -0.01484 -0.00669 0.00283 111 6 Cu 1S -0.00321 0.00521 0.00494 0.00220 0.00064 112 2S -0.09455 0.14179 0.17468 0.11994 0.02667 113 3S 0.00194 0.00996 0.01377 -0.11905 -0.00934 114 4PX 0.01919 -0.03072 0.03925 -0.00195 -0.00586 115 4PY -0.01803 0.03753 0.02619 -0.00871 0.00155 116 4PZ -0.00469 0.00011 0.00228 0.01301 -0.00806 117 5PX -0.05566 0.10821 -0.11775 0.01080 0.01487 118 5PY 0.07605 -0.16710 -0.14249 -0.01466 -0.01506 119 5PZ 0.01714 -0.00029 -0.03109 -0.06660 0.02341 120 6PX -0.08738 -0.07562 -0.12835 -0.07579 -0.00105 121 6PY 0.07451 -0.12014 -0.10634 -0.04607 0.05342 122 6PZ -0.04041 -0.01689 -0.00369 0.08004 -0.30366 123 7D 0 0.01331 -0.01011 -0.04537 0.03456 0.00287 124 7D+1 -0.00500 -0.03800 -0.00513 0.01001 0.02515 125 7D-1 0.00264 0.02227 0.00112 -0.05734 -0.01201 126 7D+2 0.02439 -0.03670 0.01447 -0.00596 0.00458 127 7D-2 0.02194 -0.01485 0.04581 -0.01107 -0.01660 128 8D 0 0.00487 -0.00425 -0.01441 0.00934 0.00087 129 8D+1 -0.00204 -0.00928 -0.00103 0.00315 0.00647 130 8D-1 0.00087 0.00746 0.00030 -0.01737 -0.00368 131 8D+2 0.00838 -0.01162 0.00200 -0.00418 0.00095 132 8D-2 0.00755 -0.00496 0.01478 -0.00351 -0.00515 133 7 Cu 1S 0.00076 -0.00120 -0.00068 -0.00276 -0.00257 134 2S 0.08534 -0.11271 -0.01219 -0.03666 -0.07993 135 3S -0.01306 0.17718 0.03137 -0.08386 0.00290 136 4PX -0.00886 0.01544 -0.01201 -0.00575 -0.01106 137 4PY 0.00442 -0.01481 0.02682 0.02854 0.00441 138 4PZ 0.01403 0.00590 0.02021 -0.03091 -0.01714 139 5PX 0.01845 -0.02210 0.05959 0.02195 0.05080 140 5PY -0.01514 0.04560 -0.09575 -0.10933 -0.01817 141 5PZ -0.05051 0.01619 -0.08483 0.09431 0.08105 142 6PX -0.07554 0.09013 -0.05775 0.03926 -0.02794 143 6PY 0.16510 0.03188 0.11191 0.05750 0.14239 144 6PZ 0.12240 -0.05010 0.17737 -0.01895 0.35653 145 7D 0 -0.02250 0.02906 0.03060 -0.02220 0.00223 146 7D+1 -0.00133 0.02354 -0.05234 -0.02234 0.00503 147 7D-1 0.03251 -0.04026 -0.00663 -0.06222 0.01415 148 7D+2 -0.02269 0.04689 0.07524 -0.02134 -0.00955 149 7D-2 -0.02565 0.03687 -0.00893 0.04103 -0.00617 150 8D 0 -0.00747 0.00870 0.00830 -0.00772 0.00088 151 8D+1 -0.00079 0.00778 -0.01534 -0.00709 0.00069 152 8D-1 0.01062 -0.01263 -0.00256 -0.01808 0.00390 153 8D+2 -0.00646 0.01357 0.02221 -0.00436 -0.00288 154 8D-2 -0.00943 0.01291 -0.00376 0.01107 -0.00211 155 8 Cu 1S -0.00187 0.00524 0.00481 -0.00740 -0.00050 156 2S -0.04974 0.11924 0.15301 -0.15542 0.00912 157 3S -0.04200 0.07492 0.06431 -0.04083 -0.02211 158 4PX -0.01237 0.02905 -0.01742 -0.00684 -0.01362 159 4PY 0.01500 -0.03620 -0.02405 0.02073 0.00136 160 4PZ 0.01673 -0.01252 -0.01717 -0.05826 -0.00277 161 5PX 0.04505 -0.10209 0.05301 0.03035 0.04770 162 5PY -0.05771 0.15095 0.12779 -0.12978 -0.00451 163 5PZ -0.05506 0.03938 0.05171 0.22189 0.00780 164 6PX 0.00792 -0.03194 0.07859 0.01049 0.01631 165 6PY -0.02960 0.10813 0.07616 -0.08711 -0.01180 166 6PZ 0.02875 0.05829 -0.03865 0.19131 -0.01080 167 7D 0 0.01235 -0.02664 -0.04417 -0.01672 0.00030 168 7D+1 -0.02091 0.02657 -0.04493 -0.00298 0.01649 169 7D-1 -0.01889 -0.00244 0.01090 0.05447 0.01147 170 7D+2 0.02293 -0.03921 0.01786 0.00156 0.00440 171 7D-2 0.00847 -0.02131 0.01188 0.01326 0.01712 172 8D 0 0.00382 -0.00826 -0.01372 -0.00458 -0.00030 173 8D+1 -0.00566 0.00691 -0.01107 -0.00158 0.00356 174 8D-1 -0.00576 -0.00138 0.00252 0.01829 0.00334 175 8D+2 0.00741 -0.01214 0.00360 0.00087 0.00108 176 8D-2 0.00280 -0.00697 0.00505 0.00367 0.00495 177 9 Cu 1S -0.00032 -0.00077 -0.00542 -0.00008 0.00135 178 2S 0.02564 -0.09982 -0.19753 0.03394 0.07183 179 3S -0.06422 0.09474 0.05686 -0.14679 -0.03552 180 4PX 0.01362 -0.01781 0.02710 -0.00697 -0.00357 181 4PY -0.01416 0.02052 -0.01883 0.02666 -0.00337 182 4PZ 0.00008 0.00958 -0.01266 -0.03218 0.00214 183 5PX -0.02373 0.03142 -0.13099 0.04275 0.02836 184 5PY 0.04187 -0.06898 0.05355 -0.09214 0.01711 185 5PZ -0.00474 -0.01084 0.05444 0.09579 -0.02394 186 6PX 0.00963 -0.03199 -0.16099 -0.05018 0.01392 187 6PY -0.04549 -0.01406 -0.24006 0.02752 0.14928 188 6PZ -0.10578 -0.01074 -0.20745 -0.07621 0.05819 189 7D 0 -0.01827 0.04214 0.01951 -0.02174 0.00704 190 7D+1 -0.01922 -0.01582 0.00667 0.03768 0.02702 191 7D-1 0.01804 0.00793 -0.04785 -0.05907 -0.00076 192 7D+2 -0.04393 0.05606 0.03013 0.00036 0.02006 193 7D-2 -0.01105 0.02997 -0.03459 -0.03808 -0.00259 194 8D 0 -0.00568 0.01274 0.00687 -0.00604 0.00184 195 8D+1 -0.00608 -0.00419 0.00122 0.01168 0.00785 196 8D-1 0.00594 0.00143 -0.01261 -0.01783 0.00036 197 8D+2 -0.01334 0.01657 0.00791 -0.00012 0.00576 198 8D-2 -0.00352 0.00914 -0.01257 -0.01045 -0.00007 199 10 Cu 1S 0.00051 -0.00073 0.00504 0.00287 -0.00127 200 2S 0.04050 -0.11549 0.17196 0.18182 -0.03360 201 3S -0.00985 0.14324 -0.01438 -0.19100 -0.05703 202 4PX -0.00721 0.00635 0.00073 0.01049 0.00994 203 4PY 0.01614 -0.02533 -0.02906 -0.01979 -0.00462 204 4PZ -0.00246 -0.01084 -0.01423 0.01841 0.01344 205 5PX 0.02465 -0.04361 0.01358 0.00417 -0.03748 206 5PY -0.04149 0.05335 0.12255 0.08595 0.02015 207 5PZ 0.00824 0.02213 0.06126 -0.03359 -0.04652 208 6PX 0.09132 0.04814 0.29273 0.12623 -0.05373 209 6PY -0.01387 -0.08687 0.03488 -0.07368 -0.05612 210 6PZ -0.05666 -0.05906 -0.19789 0.01895 0.13284 211 7D 0 -0.02236 0.03226 -0.01679 0.01632 -0.00503 212 7D+1 0.00075 0.00327 -0.02980 -0.00342 0.01278 213 7D-1 0.00466 0.00620 0.03837 -0.05948 -0.00300 214 7D+2 0.01218 -0.00004 0.05947 -0.04450 -0.00539 215 7D-2 -0.03160 0.06924 -0.00792 0.01607 -0.02155 216 8D 0 -0.00655 0.00958 -0.00546 0.00405 -0.00118 217 8D+1 0.00042 0.00146 -0.00781 -0.00113 0.00351 218 8D-1 0.00208 0.00110 0.01005 -0.01770 -0.00147 219 8D+2 0.00373 0.00049 0.01836 -0.01193 -0.00146 220 8D-2 -0.00942 0.02087 -0.00044 0.00494 -0.00614 221 11 N 1S 0.00095 0.00059 0.00002 -0.00634 -0.00348 222 2S -0.00201 -0.00171 -0.00013 0.01538 0.00810 223 3S -0.00542 -0.00546 -0.00065 0.03596 0.02197 224 4PX -0.23953 -0.13654 0.01681 -0.06310 -0.02006 225 4PY 0.26788 0.15349 -0.01256 0.07284 0.02038 226 4PZ 0.05082 0.02902 -0.00353 0.03919 0.01765 227 5PX -0.20908 -0.11897 -0.01296 -0.06061 -0.00840 228 5PY 0.23595 0.12545 -0.03054 0.05005 0.02417 229 5PZ 0.04063 0.03769 -0.00414 0.03140 0.01186 230 12 C 1S 0.00014 -0.00046 -0.00655 -0.00542 0.00231 231 2S -0.00004 0.00072 0.01571 0.01193 -0.00465 232 3S -0.00582 0.00876 0.07706 0.07753 -0.02922 233 4PX 0.17022 0.07585 -0.01645 0.06597 -0.24031 234 4PY -0.19300 -0.08533 0.03514 -0.04172 0.26901 235 4PZ -0.03969 -0.01605 0.02379 0.00340 0.04889 236 5PX 0.12600 0.04932 -0.01013 0.06308 -0.24587 237 5PY -0.13676 -0.07022 0.04147 -0.04424 0.27068 238 5PZ -0.02645 -0.00323 0.02689 -0.02307 0.05132 239 13 C 1S -0.00030 0.00106 0.00686 0.00216 -0.00264 240 2S 0.00087 -0.00317 -0.01612 -0.00444 0.00673 241 3S -0.00055 -0.00670 -0.08729 -0.02473 0.03513 242 4PX 0.17150 0.08416 0.02293 -0.00862 0.24378 243 4PY -0.19064 -0.08908 -0.00645 0.00193 -0.28945 244 4PZ -0.03826 -0.02141 -0.02172 -0.00516 -0.05037 245 5PX 0.12188 0.06830 0.03249 -0.00199 0.24699 246 5PY -0.13892 -0.06443 -0.00460 0.00998 -0.29739 247 5PZ -0.02296 -0.02129 -0.01475 0.00563 -0.05767 248 14 C 1S 0.00000 0.00052 0.00257 -0.00010 -0.00152 249 2S -0.00023 -0.00181 -0.00614 0.00252 0.00416 250 3S 0.00240 0.00002 -0.01797 -0.01572 0.00985 251 4PX 0.10346 0.06068 0.01788 -0.00258 0.25186 252 4PY -0.11582 -0.06809 -0.01643 0.00819 -0.28219 253 4PZ -0.02390 -0.01555 -0.01557 -0.00281 -0.05106 254 5PX 0.11615 0.07454 0.02127 0.00151 0.27180 255 5PY -0.13450 -0.07345 -0.01599 0.01403 -0.30359 256 5PZ -0.02613 -0.01216 -0.01211 -0.02011 -0.05252 257 15 H 1S 0.00015 0.00028 0.00454 0.00210 -0.00236 258 2S 0.00059 -0.00140 -0.02924 -0.02777 0.00586 259 16 C 1S 0.00021 -0.00011 -0.00248 -0.00284 0.00029 260 2S -0.00093 0.00022 0.00493 0.00740 0.00027 261 3S 0.00309 -0.00252 0.02685 0.01928 -0.00609 262 4PX 0.10460 0.05357 -0.02488 0.05140 -0.23903 263 4PY -0.11677 -0.05950 0.03153 -0.05837 0.26539 264 4PZ -0.02491 -0.01117 0.01832 -0.00267 0.05224 265 5PX 0.12090 0.06164 -0.02150 0.05016 -0.25614 266 5PY -0.13201 -0.06869 0.03731 -0.07058 0.28505 267 5PZ -0.02717 -0.01349 0.02294 0.00315 0.05118 268 17 H 1S 0.00041 -0.00093 -0.00477 -0.00351 0.00130 269 2S -0.00103 0.00700 0.03242 -0.00093 -0.01872 270 18 C 1S 0.00016 0.00019 0.00006 -0.00172 -0.00061 271 2S -0.00020 -0.00085 -0.00012 0.00375 0.00181 272 3S -0.00445 0.00343 -0.00136 0.02311 0.00525 273 4PX -0.26581 -0.13485 0.01758 -0.04765 -0.01663 274 4PY 0.29691 0.15221 -0.00822 0.06021 0.01400 275 4PZ 0.06033 0.03081 -0.00258 0.01324 0.00410 276 5PX -0.26975 -0.14042 0.02032 -0.05982 -0.01526 277 5PY 0.30236 0.16155 -0.00709 0.05740 0.01844 278 5PZ 0.06143 0.03067 -0.00576 0.01855 0.00315 279 19 H 1S 0.00025 0.00001 -0.00013 -0.00174 -0.00091 280 2S 0.00231 -0.00192 -0.00264 -0.01509 -0.00184 281 20 H 1S 0.00015 0.00016 0.00000 -0.00176 -0.00099 282 2S 0.00129 0.00129 0.00619 -0.00766 -0.00575 283 21 H 1S 0.00005 0.00005 0.00008 -0.00082 -0.00012 284 2S 0.00082 -0.00124 -0.00094 -0.00269 -0.00220 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00042 2 2S 0.00604 0.33807 3 3S 0.03578 0.06297 0.43662 4 4PX 0.00159 0.00095 -0.02580 1.99043 5 4PY -0.00183 -0.00012 0.02617 -0.00094 1.99090 6 4PZ 0.00056 -0.02242 0.03414 0.00127 -0.00187 7 5PX -0.00006 0.01337 -0.00759 0.04659 0.00428 8 5PY -0.00044 -0.01559 -0.00159 0.00476 0.04332 9 5PZ 0.01993 0.08135 0.16669 -0.00809 0.00749 10 6PX -0.00202 -0.01430 0.00842 0.00280 0.00138 11 6PY -0.00334 0.00954 -0.00546 0.00370 -0.01481 12 6PZ 0.00356 -0.01146 0.04732 0.00009 0.00056 13 7D 0 0.00209 -0.10718 -0.30759 -0.00434 0.00350 14 7D+1 -0.00002 -0.01550 -0.01553 -0.00241 -0.00018 15 7D-1 -0.00035 0.02167 0.04326 -0.00005 -0.00208 16 7D+2 0.00069 0.00186 -0.07129 0.00048 -0.00204 17 7D-2 0.00226 0.00097 -0.08439 -0.00085 -0.00006 18 8D 0 -0.00142 -0.03056 -0.10236 -0.00144 0.00114 19 8D+1 -0.00067 -0.00457 -0.00674 0.00004 0.00050 20 8D-1 0.00063 0.00609 0.01632 0.00063 -0.00056 21 8D+2 0.00045 0.00054 -0.02363 0.00008 -0.00060 22 8D-2 0.00131 0.00124 -0.02753 0.00016 0.00043 23 2 Cu 1S 0.00029 0.00237 -0.00602 -0.00026 0.00016 24 2S 0.00213 0.08630 -0.01749 -0.00598 0.00600 25 3S -0.00515 0.05058 -0.05727 -0.00386 -0.00957 26 4PX 0.00031 0.00251 -0.01371 0.00056 0.00016 27 4PY -0.00034 -0.00389 0.00642 0.00026 0.00033 28 4PZ -0.00034 -0.00562 0.02335 0.00029 -0.00014 29 5PX -0.00044 -0.00603 0.00682 -0.00346 -0.00187 30 5PY 0.00039 0.00970 0.00039 -0.00101 -0.00208 31 5PZ 0.00071 0.02920 -0.00148 -0.00081 0.00208 32 6PX 0.00018 -0.00658 -0.00943 -0.00226 -0.00020 33 6PY -0.00070 -0.00837 -0.03544 0.00458 0.00426 34 6PZ 0.00052 0.03702 0.00318 -0.00170 0.00089 35 7D 0 0.00049 0.00810 -0.04064 -0.00178 0.00097 36 7D+1 0.00011 -0.00764 -0.00620 -0.00301 -0.00033 37 7D-1 0.00041 0.00791 -0.04240 -0.00100 -0.00232 38 7D+2 0.00049 -0.00173 -0.03981 0.00083 0.00065 39 7D-2 0.00003 -0.00288 -0.02755 -0.00030 0.00037 40 8D 0 0.00025 0.00391 -0.01500 -0.00079 0.00044 41 8D+1 0.00007 -0.00263 -0.00205 -0.00093 0.00010 42 8D-1 0.00011 0.00166 -0.01424 -0.00028 -0.00081 43 8D+2 0.00020 0.00005 -0.01366 0.00008 0.00017 44 8D-2 0.00002 -0.00086 -0.00904 -0.00017 0.00005 45 3 Cu 1S 0.00042 -0.00033 0.00015 0.00033 -0.00013 46 2S -0.00077 -0.08050 0.04749 -0.00306 0.00056 47 3S 0.00212 0.00765 0.08774 0.02260 -0.01794 48 4PX -0.00105 -0.00594 0.02063 0.00067 0.00075 49 4PY 0.00044 0.00107 -0.00231 0.00114 0.00117 50 4PZ -0.00069 0.00626 -0.03459 0.00030 0.00008 51 5PX 0.00035 0.00625 -0.01621 -0.00569 -0.00001 52 5PY -0.00001 0.00699 0.00072 -0.00308 -0.00500 53 5PZ -0.00185 -0.03524 -0.01700 -0.00673 0.00220 54 6PX -0.00051 -0.01751 -0.01722 -0.00258 -0.00380 55 6PY 0.00078 0.01378 0.02478 0.00920 -0.01195 56 6PZ -0.00151 0.00608 -0.00337 0.00463 -0.00344 57 7D 0 -0.00111 -0.03000 -0.09618 -0.00165 -0.00012 58 7D+1 -0.00133 -0.01675 -0.00314 -0.00139 -0.00014 59 7D-1 0.00058 0.00547 -0.03632 -0.00012 -0.00186 60 7D+2 -0.00014 0.00338 -0.03841 -0.00278 -0.00384 61 7D-2 0.00048 -0.00492 0.09078 -0.00134 -0.00142 62 8D 0 0.00018 -0.00893 -0.03347 0.00009 -0.00020 63 8D+1 -0.00029 -0.00671 -0.00063 0.00020 -0.00011 64 8D-1 0.00008 0.00229 -0.01244 0.00008 -0.00036 65 8D+2 0.00002 0.00038 -0.01353 -0.00079 -0.00116 66 8D-2 0.00015 -0.00047 0.03225 -0.00026 -0.00029 67 4 Cu 1S -0.00019 0.00078 -0.00346 0.00061 0.00004 68 2S -0.00069 -0.03629 0.04208 0.00891 -0.00239 69 3S -0.00764 0.06428 0.08494 0.01362 0.01577 70 4PX 0.00030 0.00195 -0.01103 0.00035 0.00028 71 4PY -0.00008 -0.00083 0.00658 0.00091 0.00077 72 4PZ 0.00022 -0.01384 0.00837 0.00194 -0.00103 73 5PX -0.00052 0.00382 0.02573 -0.00050 0.00111 74 5PY 0.00101 -0.00299 -0.02085 -0.00404 -0.00491 75 5PZ 0.00216 0.03782 -0.02563 -0.00812 0.00067 76 6PX 0.00330 0.00663 0.03408 -0.02572 0.01303 77 6PY 0.00354 -0.00613 0.01962 -0.00577 0.00299 78 6PZ 0.00127 0.01271 0.01177 -0.03216 0.00502 79 7D 0 0.00093 -0.02379 -0.03073 -0.00106 -0.00147 80 7D+1 -0.00065 -0.00129 0.00841 0.00159 -0.00167 81 7D-1 -0.00050 -0.01142 0.10965 -0.00203 -0.00045 82 7D+2 0.00026 -0.00125 -0.04564 0.00284 0.00093 83 7D-2 -0.00037 -0.00142 0.05377 0.00081 0.00236 84 8D 0 0.00031 -0.00798 -0.01100 0.00002 -0.00048 85 8D+1 -0.00031 0.00041 0.00262 0.00054 -0.00084 86 8D-1 -0.00029 -0.00389 0.03687 -0.00007 -0.00021 87 8D+2 0.00012 -0.00020 -0.01502 0.00062 0.00027 88 8D-2 -0.00020 -0.00008 0.01782 0.00027 0.00045 89 5 Cu 1S 0.00001 -0.00025 -0.00088 0.00014 0.00060 90 2S -0.00132 -0.06759 0.04970 0.00680 0.00637 91 3S -0.00061 0.04975 0.04039 -0.00616 -0.01853 92 4PX 0.00019 0.00579 -0.00248 0.00092 -0.00028 93 4PY -0.00009 -0.00087 0.02107 -0.00013 0.00091 94 4PZ -0.00068 -0.00451 0.00131 0.00102 0.00004 95 5PX -0.00034 -0.01281 0.00940 -0.00186 0.00137 96 5PY 0.00049 0.00899 -0.02401 -0.00181 -0.00584 97 5PZ 0.00110 0.00573 -0.03262 -0.00286 0.00083 98 6PX -0.00037 0.02368 0.01896 -0.01196 -0.00357 99 6PY 0.00887 -0.02632 0.01513 -0.00149 -0.00128 100 6PZ 0.00351 -0.05232 -0.05684 0.00633 0.00724 101 7D 0 -0.00136 -0.04138 -0.03949 0.00156 -0.00203 102 7D+1 0.00108 0.01691 0.00477 -0.00047 0.00185 103 7D-1 0.00046 -0.01620 0.00117 0.00281 -0.00321 104 7D+2 0.00066 0.00840 -0.01550 0.00126 -0.00103 105 7D-2 -0.00020 0.00033 -0.03241 0.00428 0.00171 106 8D 0 -0.00024 -0.01320 -0.01429 0.00037 -0.00072 107 8D+1 0.00034 0.00615 0.00268 -0.00045 0.00038 108 8D-1 0.00015 -0.00496 0.00097 0.00105 -0.00100 109 8D+2 0.00031 0.00249 -0.00477 0.00050 -0.00010 110 8D-2 -0.00006 0.00042 -0.01404 0.00128 0.00035 111 6 Cu 1S -0.00252 -0.00595 -0.00103 0.00086 0.00049 112 2S -0.00368 0.14500 0.00906 0.00240 0.01031 113 3S -0.00823 -0.05246 -0.22840 -0.01009 0.04840 114 4PX 0.00024 -0.00020 -0.00345 0.00099 0.00037 115 4PY -0.00117 -0.02043 -0.01658 0.00045 -0.00025 116 4PZ 0.00143 0.03823 0.02611 -0.00070 -0.00146 117 5PX -0.00115 0.00036 -0.00716 -0.00740 -0.00091 118 5PY -0.00082 0.02504 -0.05806 -0.00188 0.00498 119 5PZ 0.00300 -0.10566 0.02231 -0.00622 -0.00370 120 6PX -0.00239 0.02227 0.01310 0.01930 -0.01045 121 6PY -0.00527 -0.00857 -0.03766 -0.00493 0.01703 122 6PZ 0.01047 -0.05178 0.04220 0.00428 -0.00613 123 7D 0 0.00108 0.06537 0.30697 0.00112 0.02205 124 7D+1 -0.00026 -0.00204 0.01528 0.01733 0.00015 125 7D-1 0.00018 -0.02410 -0.24312 -0.00174 -0.00607 126 7D+2 0.00133 0.00096 -0.08052 -0.00142 0.00163 127 7D-2 -0.00012 0.00051 0.01345 -0.00886 0.00014 128 8D 0 0.00034 0.02040 0.10219 0.00087 0.00584 129 8D+1 -0.00027 -0.00039 0.00439 0.00612 0.00055 130 8D-1 -0.00080 -0.00711 -0.08185 -0.00110 0.00185 131 8D+2 0.00003 -0.00136 -0.02492 -0.00080 0.00180 132 8D-2 -0.00015 -0.00034 0.00390 -0.00320 -0.00008 133 7 Cu 1S -0.00181 -0.00529 -0.00992 0.00026 0.00089 134 2S -0.00427 0.07803 0.02440 0.01028 0.00039 135 3S -0.00761 -0.04198 -0.13680 0.04403 -0.02816 136 4PX -0.00187 -0.02467 -0.03652 0.00115 -0.00003 137 4PY 0.00091 0.01515 -0.00633 -0.00019 0.00203 138 4PZ 0.00202 0.03698 0.02921 -0.00233 0.00121 139 5PX -0.00365 0.04109 -0.03418 0.00469 -0.00337 140 5PY 0.00268 -0.02779 0.01310 -0.00284 -0.00476 141 5PZ 0.00607 -0.09996 0.01228 -0.00642 -0.00078 142 6PX -0.00569 -0.01152 -0.04308 0.04990 -0.01742 143 6PY -0.00001 -0.00858 -0.02768 -0.03890 0.01671 144 6PZ 0.00696 0.00888 0.02781 -0.05650 0.01304 145 7D 0 0.00049 0.04611 0.19985 0.01374 -0.00750 146 7D+1 -0.00029 -0.01544 -0.21572 -0.00517 0.00858 147 7D-1 0.00016 0.01181 0.01940 0.00766 0.01139 148 7D+2 -0.00161 -0.00522 0.00646 -0.00094 -0.00719 149 7D-2 0.00119 -0.00083 0.03914 -0.00126 -0.00352 150 8D 0 -0.00005 0.01555 0.06666 0.00451 -0.00242 151 8D+1 0.00023 -0.00528 -0.07183 0.00083 0.00225 152 8D-1 0.00003 0.00429 0.00568 0.00206 0.00521 153 8D+2 -0.00071 -0.00158 0.00201 -0.00133 -0.00228 154 8D-2 0.00061 0.00048 0.01420 0.00033 -0.00149 155 8 Cu 1S 0.00151 0.00003 -0.00466 -0.00053 0.00218 156 2S -0.00025 -0.03283 0.01664 0.00028 -0.01042 157 3S -0.00190 -0.02235 -0.00424 0.00154 -0.00998 158 4PX 0.00024 -0.00571 0.00450 0.00134 0.00018 159 4PY -0.00191 0.00014 -0.02735 0.00024 -0.00096 160 4PZ -0.00131 0.01069 0.00740 0.00001 -0.00025 161 5PX 0.00004 0.01868 0.00226 -0.00038 -0.00066 162 5PY 0.00147 -0.00471 0.00017 -0.00072 0.00272 163 5PZ 0.00074 -0.03264 -0.01565 0.00049 0.00036 164 6PX 0.00080 -0.00763 0.00102 -0.00782 0.00626 165 6PY -0.00137 -0.00450 -0.01622 -0.00067 0.00067 166 6PZ -0.00505 -0.00032 -0.07017 0.00454 -0.00987 167 7D 0 -0.00196 -0.00151 0.05154 0.00122 -0.00136 168 7D+1 0.00100 0.00226 0.01005 0.00422 0.00161 169 7D-1 -0.00312 -0.02714 -0.06912 0.00118 -0.00578 170 7D+2 0.00246 0.01193 0.02661 -0.00070 0.00244 171 7D-2 0.00113 0.01113 -0.01815 -0.00277 0.00037 172 8D 0 -0.00068 0.00118 0.01825 0.00042 -0.00087 173 8D+1 0.00040 0.00067 0.00334 0.00106 0.00081 174 8D-1 -0.00123 -0.00820 -0.02125 0.00041 -0.00285 175 8D+2 0.00104 0.00460 0.00754 -0.00029 0.00176 176 8D-2 0.00038 0.00384 -0.00669 -0.00162 0.00047 177 9 Cu 1S -0.00265 -0.00528 -0.00394 -0.00046 -0.00040 178 2S -0.00328 0.13611 0.00769 -0.00901 -0.00361 179 3S -0.01062 -0.06062 -0.17643 -0.03840 -0.01813 180 4PX 0.00151 0.01506 0.03998 0.00065 0.00010 181 4PY 0.00081 0.01402 0.01388 0.00014 0.00179 182 4PZ 0.00240 0.03865 0.02159 0.00122 0.00195 183 5PX 0.00126 -0.01120 0.02541 0.00053 0.00212 184 5PY 0.00275 -0.01475 0.02700 0.00207 -0.00241 185 5PZ 0.00375 -0.10369 0.02524 0.00478 0.00736 186 6PX 0.00369 0.02475 0.05327 0.01728 0.01102 187 6PY 0.00030 0.00124 0.01304 0.02868 0.00088 188 6PZ -0.00170 -0.04904 0.09286 0.03780 0.01130 189 7D 0 0.00040 0.06095 0.21799 -0.01502 -0.01366 190 7D+1 0.00003 0.01636 0.22346 0.00284 -0.01139 191 7D-1 -0.00010 0.01436 0.11796 -0.00899 0.00795 192 7D+2 -0.00074 0.00239 -0.00472 0.00453 -0.00728 193 7D-2 -0.00181 -0.00499 -0.05490 0.00063 -0.00021 194 8D 0 0.00001 0.01951 0.07174 -0.00399 -0.00425 195 8D+1 0.00031 0.00508 0.07454 0.00287 -0.00275 196 8D-1 0.00045 0.00461 0.03899 -0.00154 0.00427 197 8D+2 -0.00005 0.00067 -0.00032 0.00194 -0.00213 198 8D-2 -0.00041 -0.00236 -0.01861 0.00172 0.00025 199 10 Cu 1S 0.00008 0.00115 -0.00523 -0.00069 -0.00040 200 2S 0.00056 -0.03597 0.03708 -0.00847 -0.00619 201 3S 0.00358 0.09317 -0.01848 -0.00581 0.01578 202 4PX 0.00010 0.00182 -0.01442 0.00110 0.00056 203 4PY 0.00027 -0.00529 -0.00531 -0.00001 0.00073 204 4PZ 0.00025 -0.00915 0.00971 -0.00019 -0.00153 205 5PX -0.00120 -0.01062 0.01970 -0.00284 -0.00456 206 5PY -0.00070 0.01054 0.00148 -0.00050 -0.00397 207 5PZ 0.00078 0.01946 -0.03660 0.00383 0.00492 208 6PX -0.00127 0.00320 -0.06682 -0.03436 0.00325 209 6PY 0.00061 0.00949 0.04267 0.00379 -0.01392 210 6PZ -0.00073 -0.02050 0.03283 0.01867 0.00032 211 7D 0 -0.00013 -0.03842 0.02795 0.00343 0.00021 212 7D+1 0.00008 0.02202 0.00289 -0.00318 0.00118 213 7D-1 -0.00084 -0.01224 0.02825 0.00021 -0.00103 214 7D+2 -0.00030 -0.00949 0.02338 -0.00160 0.00063 215 7D-2 -0.00013 -0.00597 0.00562 -0.00196 -0.00283 216 8D 0 -0.00005 -0.01195 0.00881 0.00078 -0.00010 217 8D+1 0.00014 0.00729 -0.00122 -0.00090 0.00093 218 8D-1 -0.00025 -0.00361 0.00882 -0.00002 -0.00035 219 8D+2 -0.00014 -0.00253 0.00795 -0.00052 0.00021 220 8D-2 0.00000 -0.00145 -0.00033 -0.00052 -0.00052 221 11 N 1S 0.00440 -0.01958 0.00949 -0.00192 0.00234 222 2S -0.01169 0.03989 -0.03237 0.00513 -0.00638 223 3S -0.01114 0.01618 -0.05521 0.00322 -0.00316 224 4PX -0.00139 0.01524 -0.00190 -0.01067 0.00170 225 4PY 0.00184 -0.01957 0.01186 0.00165 -0.01071 226 4PZ -0.01345 0.13979 -0.17068 0.01002 -0.01229 227 5PX 0.00157 0.00352 0.00194 0.02184 0.02666 228 5PY -0.00182 -0.00649 -0.00276 0.02672 0.01621 229 5PZ 0.01138 0.03956 -0.03199 0.00288 -0.00368 230 12 C 1S -0.00132 0.00877 -0.00484 0.00102 0.00027 231 2S 0.00201 -0.02381 0.01653 -0.00241 -0.00041 232 3S 0.00781 -0.05429 0.02897 -0.01633 -0.01094 233 4PX -0.00085 0.00261 -0.04238 -0.00044 0.00242 234 4PY -0.00022 0.01084 -0.04489 0.00584 -0.00298 235 4PZ -0.00126 -0.03393 -0.00885 -0.00434 -0.00413 236 5PX -0.00584 -0.01305 -0.01409 0.01270 0.01592 237 5PY -0.00318 -0.01800 -0.01084 0.02198 0.01642 238 5PZ -0.01024 0.04130 -0.01692 -0.02898 -0.03489 239 13 C 1S -0.00134 0.00865 -0.00561 -0.00039 -0.00102 240 2S 0.00203 -0.02362 0.01512 0.00089 0.00248 241 3S 0.00881 -0.05325 0.02696 0.01080 0.01489 242 4PX 0.00031 -0.01135 0.05104 -0.00206 0.00606 243 4PY 0.00098 -0.00130 0.01438 0.00270 -0.00156 244 4PZ -0.00133 -0.03412 -0.00152 0.00458 0.00392 245 5PX 0.00367 0.01703 0.01556 0.01981 0.01912 246 5PY 0.00572 0.00866 0.00538 0.01283 0.00747 247 5PZ -0.01049 0.03930 -0.02092 0.03978 0.02582 248 14 C 1S -0.00021 -0.00550 0.01257 -0.00051 0.00007 249 2S 0.00037 0.00913 -0.01926 0.00170 0.00092 250 3S -0.01147 0.06095 -0.03735 -0.00804 -0.01828 251 4PX -0.00052 -0.00104 0.00352 0.00101 -0.00123 252 4PY -0.00037 -0.00563 0.00883 -0.00150 0.00101 253 4PZ -0.00058 0.03138 0.00461 0.00289 0.00015 254 5PX 0.00047 0.00523 0.00315 -0.01415 -0.01892 255 5PY 0.00090 -0.00002 0.00910 -0.01507 -0.00838 256 5PZ -0.00150 0.02580 -0.01740 -0.01241 -0.01409 257 15 H 1S 0.00138 -0.01553 -0.01145 -0.00055 0.00099 258 2S 0.00778 -0.00551 0.00475 -0.00440 0.00012 259 16 C 1S -0.00023 -0.00546 0.01316 0.00001 0.00052 260 2S 0.00041 0.00913 -0.01981 -0.00134 -0.00192 261 3S -0.01137 0.05938 -0.04140 0.02002 0.00756 262 4PX 0.00040 0.00503 0.00007 0.00082 -0.00145 263 4PY 0.00061 -0.00008 -0.01194 -0.00123 0.00138 264 4PZ -0.00038 0.03141 -0.00604 -0.00059 -0.00290 265 5PX -0.00052 -0.00073 -0.00519 -0.01274 -0.01400 266 5PY 0.00018 -0.00455 -0.00366 -0.01924 -0.00895 267 5PZ -0.00237 0.02406 -0.01915 0.01598 0.00941 268 17 H 1S 0.00137 -0.01553 -0.00276 -0.00103 0.00066 269 2S 0.00737 -0.00591 0.00983 0.00061 0.00373 270 18 C 1S 0.00015 0.00081 0.00758 -0.00010 0.00011 271 2S -0.00014 -0.00310 -0.01788 0.00002 0.00000 272 3S 0.00087 -0.00429 -0.00886 0.00185 -0.00359 273 4PX 0.00007 0.00117 -0.00928 0.00225 -0.00310 274 4PY -0.00010 -0.00162 0.00539 -0.00305 0.00295 275 4PZ 0.00045 -0.00044 -0.03163 -0.00034 0.00025 276 5PX 0.00040 0.00104 -0.00239 -0.01109 -0.00825 277 5PY 0.00041 -0.00009 0.00122 -0.00923 -0.00802 278 5PZ -0.00084 -0.00922 0.00828 -0.00140 0.00130 279 19 H 1S 0.00005 -0.00550 -0.00101 -0.00089 0.00002 280 2S 0.00109 -0.00559 0.00071 0.00564 0.00725 281 20 H 1S 0.00000 -0.00566 -0.00038 0.00001 0.00081 282 2S 0.00107 -0.00570 0.00142 -0.00734 -0.00404 283 21 H 1S -0.00039 0.00418 0.01029 0.00008 -0.00011 284 2S -0.00128 0.00878 0.01481 -0.00049 0.00095 6 7 8 9 10 6 4PZ 2.00579 7 5PX -0.00308 0.02862 8 5PY 0.00470 0.00363 0.02763 9 5PZ 0.02780 0.00571 -0.00949 0.14338 10 6PX 0.00467 -0.01389 -0.00057 -0.00316 0.11173 11 6PY 0.00664 -0.00035 0.00037 -0.00412 0.02678 12 6PZ -0.00159 -0.00707 0.00301 0.00036 0.01889 13 7D 0 -0.02896 0.01884 -0.01298 0.04338 -0.00838 14 7D+1 -0.00564 -0.05189 0.00868 0.03028 0.05179 15 7D-1 0.00691 0.00424 -0.05263 -0.04281 0.03472 16 7D+2 0.00011 0.01571 -0.02051 -0.01109 0.03779 17 7D-2 0.00175 -0.03483 -0.01582 -0.01230 -0.03454 18 8D 0 -0.00769 0.00628 -0.00440 0.01666 -0.00296 19 8D+1 -0.00205 -0.01674 0.00224 0.00936 0.01689 20 8D-1 0.00247 0.00070 -0.01700 -0.01368 0.01166 21 8D+2 0.00009 0.00485 -0.00723 -0.00380 0.01254 22 8D-2 -0.00098 -0.01134 -0.00540 -0.00397 -0.01182 23 2 Cu 1S -0.00057 0.00051 -0.00036 0.00146 -0.00300 24 2S -0.01055 0.02454 -0.01827 0.02650 -0.04310 25 3S -0.01564 0.02060 -0.00691 0.00922 -0.06444 26 4PX -0.00041 -0.00299 -0.00112 -0.00051 -0.00085 27 4PY 0.00057 -0.00055 -0.00177 -0.00138 0.00338 28 4PZ 0.00107 -0.00121 0.00244 0.00296 0.01080 29 5PX -0.00003 0.00537 0.00286 -0.00044 -0.00341 30 5PY -0.00106 0.00260 0.00228 0.00473 -0.00270 31 5PZ -0.00289 0.00362 -0.00328 0.00417 0.00961 32 6PX -0.00267 -0.00331 0.00091 -0.00624 -0.03314 33 6PY -0.00259 -0.00015 -0.00659 -0.01095 0.00396 34 6PZ -0.00571 0.00608 -0.00460 0.02027 -0.01249 35 7D 0 -0.00099 0.00752 -0.00163 0.00740 -0.00376 36 7D+1 0.00148 0.00117 -0.00391 -0.00053 0.10162 37 7D-1 -0.00099 0.00669 -0.00089 -0.00467 0.00430 38 7D+2 0.00028 0.00108 0.00170 -0.00505 0.04507 39 7D-2 0.00063 0.01314 -0.00259 -0.00060 0.07504 40 8D 0 -0.00051 0.00311 -0.00103 0.00337 -0.00227 41 8D+1 0.00060 0.00054 -0.00137 -0.00034 0.03435 42 8D-1 -0.00027 0.00209 -0.00026 -0.00189 0.00175 43 8D+2 -0.00002 0.00049 0.00042 -0.00155 0.01529 44 8D-2 0.00031 0.00445 -0.00104 -0.00018 0.02524 45 3 Cu 1S 0.00124 0.00023 -0.00016 0.00228 0.00114 46 2S 0.01395 0.00745 0.00568 -0.04476 0.00425 47 3S 0.00282 -0.01012 0.01214 0.00661 -0.00544 48 4PX 0.00019 -0.00349 -0.00194 0.00313 -0.00494 49 4PY 0.00000 -0.00327 -0.00390 0.00306 -0.00160 50 4PZ -0.00219 -0.00623 0.00146 -0.01005 0.00075 51 5PX -0.00020 0.01064 0.00446 0.00635 -0.00276 52 5PY -0.00046 0.00976 0.01212 -0.00312 -0.00519 53 5PZ 0.00371 0.00232 -0.00032 -0.01267 0.00191 54 6PX -0.00562 0.00027 0.00089 -0.01081 0.00093 55 6PY -0.00870 -0.00090 -0.00249 0.01821 -0.00803 56 6PZ 0.00077 0.00349 -0.00179 -0.00052 -0.01967 57 7D 0 0.00357 -0.01840 0.01604 -0.05733 0.03305 58 7D+1 0.00256 -0.00212 -0.01041 0.01141 0.02212 59 7D-1 -0.00074 -0.00652 -0.01082 -0.00892 -0.04607 60 7D+2 -0.00041 0.00128 0.00549 -0.03147 0.05173 61 7D-2 0.00088 0.00828 -0.00965 0.05077 0.04823 62 8D 0 0.00217 -0.00614 0.00534 -0.01926 0.01074 63 8D+1 0.00157 -0.00082 -0.00347 0.00272 0.00780 64 8D-1 -0.00057 -0.00214 -0.00375 -0.00266 -0.01607 65 8D+2 0.00019 0.00026 0.00157 -0.01146 0.01731 66 8D-2 -0.00025 0.00269 -0.00355 0.01911 0.01667 67 4 Cu 1S -0.00069 0.00020 -0.00024 0.00220 0.00789 68 2S 0.00453 -0.03174 0.00932 -0.00580 0.03855 69 3S -0.02971 -0.01683 -0.01175 0.07390 0.16484 70 4PX -0.00032 0.00047 0.00058 -0.00166 0.00732 71 4PY -0.00007 -0.00346 -0.00226 0.00272 -0.00801 72 4PZ 0.00134 -0.00841 0.00221 -0.00079 -0.00645 73 5PX -0.00247 0.00358 0.00191 0.01097 0.02552 74 5PY 0.00363 0.00719 0.00733 -0.00859 -0.01904 75 5PZ -0.00027 0.02026 -0.01116 0.00472 -0.01885 76 6PX 0.00088 0.00262 0.00132 0.01668 -0.04346 77 6PY 0.00934 0.00199 -0.00202 0.00217 -0.02771 78 6PZ -0.00171 -0.00113 0.01132 -0.00641 -0.10083 79 7D 0 0.00422 -0.00964 0.00188 0.00097 -0.01919 80 7D+1 -0.00155 -0.00643 0.00983 0.02730 -0.06416 81 7D-1 0.00294 -0.00433 0.01061 0.01743 -0.01890 82 7D+2 0.00010 -0.00373 0.00202 -0.01780 -0.05126 83 7D-2 0.00022 -0.00805 -0.00594 0.01329 -0.02771 84 8D 0 0.00127 -0.00283 0.00041 -0.00008 -0.00678 85 8D+1 -0.00079 -0.00182 0.00346 0.00974 -0.02258 86 8D-1 0.00045 -0.00149 0.00372 0.00534 -0.00739 87 8D+2 0.00017 -0.00141 0.00037 -0.00590 -0.01653 88 8D-2 0.00003 -0.00241 -0.00184 0.00443 -0.01006 89 5 Cu 1S 0.00074 0.00008 -0.00096 0.00136 0.00345 90 2S 0.01132 -0.02495 -0.01147 -0.04315 0.02200 91 3S 0.01297 0.00880 0.00582 -0.01363 0.03289 92 4PX -0.00091 -0.00290 0.00209 -0.00092 0.00025 93 4PY -0.00027 0.00027 -0.00406 0.00941 0.00189 94 4PZ -0.00071 -0.00135 0.00061 -0.00031 -0.00420 95 5PX 0.00379 0.00851 -0.00253 -0.01187 -0.00348 96 5PY 0.00409 0.00073 0.00936 -0.01463 0.00138 97 5PZ -0.00135 0.00728 -0.00378 0.00521 -0.01178 98 6PX -0.00906 0.00588 0.00663 0.01708 -0.00346 99 6PY 0.00436 0.00258 -0.00609 0.00555 -0.01970 100 6PZ -0.00504 -0.00463 -0.01294 -0.03110 -0.01267 101 7D 0 0.00530 0.00186 0.01022 -0.02869 -0.04190 102 7D+1 -0.00266 -0.00078 0.00641 0.00597 -0.02920 103 7D-1 0.00144 -0.00602 -0.00326 0.02510 -0.04554 104 7D+2 -0.00069 -0.00512 0.00541 -0.01974 -0.02739 105 7D-2 -0.00051 -0.01030 0.00251 -0.02963 -0.09694 106 8D 0 0.00240 0.00137 0.00382 -0.01013 -0.01488 107 8D+1 -0.00134 0.00002 0.00293 0.00321 -0.01087 108 8D-1 -0.00031 -0.00154 -0.00124 0.00947 -0.01516 109 8D+2 0.00003 -0.00184 0.00187 -0.00658 -0.00969 110 8D-2 0.00010 -0.00331 0.00104 -0.01127 -0.03238 111 6 Cu 1S -0.00311 0.00040 0.00087 0.00263 0.00015 112 2S -0.04008 -0.00743 -0.02623 0.04465 0.00216 113 3S -0.01388 -0.00364 0.00849 -0.06478 0.00020 114 4PX 0.00020 -0.01126 -0.00237 -0.00357 0.02265 115 4PY 0.00399 -0.00210 0.00994 -0.02989 0.00042 116 4PZ -0.00363 0.00028 -0.00746 0.01417 -0.00608 117 5PX -0.00173 0.00933 0.00248 -0.00349 0.00246 118 5PY -0.01323 0.00259 0.00013 0.00027 0.00227 119 5PZ 0.02346 -0.01419 -0.00560 -0.02553 0.02531 120 6PX -0.00485 0.00509 0.00045 0.01180 -0.00117 121 6PY 0.00239 0.00084 0.00886 -0.01922 0.01388 122 6PZ -0.00747 -0.00096 -0.00770 0.02694 -0.03080 123 7D 0 -0.01336 -0.01542 -0.09418 0.12096 0.00186 124 7D+1 -0.00008 -0.06963 -0.01006 0.00507 -0.00431 125 7D-1 0.02031 0.00408 0.03477 -0.15932 0.02217 126 7D+2 0.00694 0.01160 0.00923 -0.03349 0.00875 127 7D-2 -0.00004 -0.00191 0.00160 0.00408 0.11750 128 8D 0 -0.00241 -0.00524 -0.03069 0.03903 0.00113 129 8D+1 -0.00012 -0.02304 -0.00367 0.00153 -0.00098 130 8D-1 0.00439 0.00100 0.01168 -0.05439 0.00777 131 8D+2 0.00180 0.00364 0.00338 -0.01196 0.00267 132 8D-2 -0.00001 -0.00088 0.00060 0.00107 0.03940 133 7 Cu 1S -0.00160 0.00285 -0.00166 -0.00063 -0.00256 134 2S -0.02487 -0.03490 0.00487 0.01306 0.01044 135 3S -0.00140 0.01707 -0.00483 -0.08142 -0.08524 136 4PX 0.00436 0.00335 -0.00658 -0.02390 -0.00827 137 4PY -0.00257 -0.00349 -0.00981 0.00588 0.00623 138 4PZ -0.00318 -0.00381 0.00099 0.00977 0.00706 139 5PX -0.01605 0.01345 -0.00255 -0.00253 -0.01768 140 5PY 0.00860 -0.00182 0.00963 -0.00181 0.01279 141 5PZ 0.02270 -0.02206 0.00820 -0.02685 0.01796 142 6PX -0.00293 0.00517 -0.00648 -0.01791 0.07948 143 6PY 0.01055 0.00368 0.01113 -0.01929 -0.07761 144 6PZ 0.00777 0.02469 0.00960 0.01271 -0.22218 145 7D 0 -0.00873 -0.06293 0.03090 0.06458 0.08777 146 7D+1 0.01315 0.02526 -0.04396 -0.11843 0.03183 147 7D-1 -0.00584 -0.03955 -0.04899 0.04043 0.05330 148 7D+2 -0.00396 -0.01011 0.00464 0.00549 0.00582 149 7D-2 0.00412 0.00116 -0.00522 -0.01018 0.01994 150 8D 0 -0.00160 -0.02058 0.01000 0.01999 0.02982 151 8D+1 0.00378 0.00824 -0.01468 -0.04003 0.01128 152 8D-1 -0.00144 -0.01347 -0.01644 0.01338 0.01824 153 8D+2 -0.00102 -0.00316 0.00127 0.00172 0.00173 154 8D-2 0.00114 0.00053 -0.00191 -0.00326 0.00744 155 8 Cu 1S 0.00158 -0.00018 -0.00114 -0.00210 -0.00005 156 2S 0.00442 -0.00349 0.03389 -0.02008 -0.00225 157 3S 0.02191 0.00074 0.00759 -0.02791 0.00963 158 4PX 0.00095 -0.00050 -0.00016 0.00075 -0.00255 159 4PY -0.00126 0.00039 0.00241 -0.00786 0.00277 160 4PZ -0.00233 0.00084 0.00131 0.00813 -0.00318 161 5PX -0.00261 0.01335 0.00177 0.00594 -0.00476 162 5PY -0.00183 0.00128 0.00345 0.01041 0.00056 163 5PZ 0.00667 -0.00001 -0.00166 -0.01525 -0.00095 164 6PX 0.01075 0.00177 -0.00351 -0.00343 0.00320 165 6PY -0.00242 -0.00140 -0.00011 -0.00650 0.01114 166 6PZ -0.00493 -0.00226 0.00080 -0.02577 0.02780 167 7D 0 -0.00121 -0.00446 0.01717 0.01119 -0.01059 168 7D+1 0.00001 0.00289 0.00069 -0.00172 -0.10530 169 7D-1 0.00062 -0.00037 0.00598 -0.01255 0.00529 170 7D+2 -0.00027 0.00128 -0.00029 0.03142 0.03250 171 7D-2 -0.00082 0.01162 0.00092 -0.00409 0.04033 172 8D 0 -0.00119 -0.00141 0.00603 0.00450 -0.00370 173 8D+1 0.00002 0.00119 0.00023 -0.00035 -0.03578 174 8D-1 -0.00038 -0.00008 0.00237 -0.00349 0.00146 175 8D+2 -0.00035 0.00063 -0.00014 0.01152 0.01082 176 8D-2 -0.00039 0.00378 0.00020 -0.00147 0.01308 177 9 Cu 1S -0.00241 -0.00152 -0.00191 0.00213 0.00216 178 2S -0.03538 0.03040 0.01519 0.03604 -0.01869 179 3S -0.01529 -0.01067 -0.00751 -0.07642 0.04387 180 4PX -0.00298 0.00199 0.00752 0.02708 -0.01071 181 4PY -0.00284 0.00536 -0.00626 0.01829 -0.01080 182 4PZ -0.00347 0.00635 0.00347 0.01331 -0.01670 183 5PX 0.01079 0.00806 0.00171 0.00375 0.00043 184 5PY 0.00954 0.00122 0.00643 0.00689 -0.01375 185 5PZ 0.02494 0.00354 0.01676 -0.02451 0.00624 186 6PX 0.01127 0.00760 0.00010 0.02453 0.01127 187 6PY -0.01002 -0.01085 0.01102 0.01136 0.10530 188 6PZ 0.03265 -0.02599 0.00027 0.01610 0.22421 189 7D 0 -0.01422 0.05980 0.05977 0.09506 -0.05179 190 7D+1 -0.01570 -0.00318 0.05028 0.12925 0.08341 191 7D-1 -0.01106 0.04065 -0.02813 0.08111 -0.01672 192 7D+2 -0.00282 -0.00158 0.00232 -0.00436 -0.05535 193 7D-2 -0.00561 -0.00353 0.00919 0.00292 0.04604 194 8D 0 -0.00220 0.01924 0.01945 0.03006 -0.01697 195 8D+1 -0.00388 -0.00073 0.01675 0.04383 0.02665 196 8D-1 -0.00243 0.01379 -0.00934 0.02773 -0.00643 197 8D+2 -0.00044 -0.00055 0.00038 -0.00125 -0.01872 198 8D-2 -0.00085 -0.00111 0.00306 0.00123 0.01497 199 10 Cu 1S 0.00025 0.00068 -0.00034 0.00051 -0.00391 200 2S 0.00829 0.03009 0.02188 -0.02493 -0.05470 201 3S -0.01915 0.02451 -0.01147 0.03336 -0.13409 202 4PX 0.00002 -0.00451 -0.00274 -0.00496 0.00414 203 4PY 0.00106 0.00009 -0.00155 -0.00453 0.00565 204 4PZ 0.00056 0.00238 0.00465 0.00254 0.00789 205 5PX -0.00140 0.00801 0.00424 0.00805 0.02333 206 5PY -0.00280 0.00012 0.00696 0.00877 0.01592 207 5PZ 0.00140 -0.00096 -0.01129 -0.00101 0.00333 208 6PX -0.00617 0.01148 -0.00023 -0.02412 -0.09639 209 6PY -0.00512 0.00643 0.00553 0.01250 -0.03767 210 6PZ 0.01755 -0.00523 0.00506 -0.00784 0.15440 211 7D 0 0.00615 -0.00653 -0.00279 -0.00279 -0.02245 212 7D+1 -0.00232 -0.00362 -0.01045 -0.03061 0.02929 213 7D-1 0.00262 -0.00152 0.00664 -0.01156 0.02351 214 7D+2 0.00097 0.00785 0.00366 0.02065 0.05238 215 7D-2 0.00076 0.00580 0.00853 -0.01036 -0.00907 216 8D 0 0.00168 -0.00220 -0.00152 -0.00123 -0.00640 217 8D+1 0.00000 -0.00148 -0.00415 -0.01150 0.01058 218 8D-1 0.00099 -0.00047 0.00204 -0.00425 0.00855 219 8D+2 0.00020 0.00288 0.00087 0.00727 0.01749 220 8D-2 0.00028 0.00187 0.00239 -0.00385 -0.00321 221 11 N 1S -0.01936 0.00324 -0.00291 0.02764 -0.01339 222 2S 0.04848 -0.00636 0.00562 -0.05761 0.02399 223 3S 0.04636 -0.01138 0.01086 -0.09358 0.02940 224 4PX 0.00937 0.02095 0.00367 -0.01062 -0.01454 225 4PY -0.01242 0.00417 0.01846 0.01621 -0.03035 226 4PZ 0.08755 -0.01247 0.01507 -0.13415 0.01022 227 5PX 0.00406 0.00312 -0.00345 -0.00512 0.01004 228 5PY -0.00480 -0.00361 0.00387 0.00536 -0.00026 229 5PZ 0.02986 -0.00721 0.00710 -0.05542 0.01554 230 12 C 1S 0.00308 -0.00114 -0.00042 -0.00378 -0.00164 231 2S -0.00913 -0.00031 -0.00176 0.00967 -0.00309 232 3S -0.00981 -0.00085 0.00357 0.00542 -0.00844 233 4PX 0.01226 -0.00148 0.00549 -0.03104 0.04479 234 4PY 0.01019 -0.00585 -0.00065 -0.02726 -0.00895 235 4PZ -0.00413 0.01808 0.02043 -0.01915 -0.00721 236 5PX -0.00066 -0.00405 0.00016 -0.01316 0.01278 237 5PY -0.00666 -0.00307 -0.00006 -0.01618 -0.00227 238 5PZ 0.02061 0.00131 -0.00710 0.01712 -0.01901 239 13 C 1S 0.00314 0.00080 0.00128 -0.00438 -0.00568 240 2S -0.00922 0.00142 0.00042 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0.00557 0.00547 0.00349 0.00241 0.00832 261 3S 0.02971 0.00975 0.00356 0.00048 0.00964 262 4PX 0.00103 -0.00234 0.00563 0.00239 0.02940 263 4PY -0.00146 0.00378 -0.00748 -0.00039 0.04026 264 4PZ 0.01334 0.01719 0.01346 -0.00736 0.04236 265 5PX -0.01077 -0.00005 0.00290 -0.00577 -0.00896 266 5PY -0.01110 0.00259 -0.00120 -0.00460 0.00218 267 5PZ 0.01248 0.00303 0.00166 -0.00697 0.00023 268 17 H 1S -0.00679 -0.00532 -0.00365 -0.00249 -0.02950 269 2S -0.01703 -0.00371 -0.00643 0.01362 -0.02455 270 18 C 1S -0.00094 -0.00031 0.00079 -0.00444 -0.00470 271 2S 0.00001 -0.00035 -0.00030 -0.00238 0.00548 272 3S 0.02528 -0.00076 0.00059 0.00144 0.00623 273 4PX -0.00057 0.00069 0.01026 -0.00059 -0.00853 274 4PY 0.00067 0.00979 -0.00120 -0.00151 -0.01601 275 4PZ 0.00370 0.00125 -0.00179 -0.00134 0.00234 276 5PX -0.00103 0.00098 0.00157 0.00111 0.00445 277 5PY -0.00025 0.00259 -0.00034 -0.00078 0.00292 278 5PZ -0.00185 -0.00013 -0.00059 0.00916 -0.00027 279 19 H 1S -0.00318 0.00323 0.00118 0.00685 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3S -0.01437 0.02713 -0.03383 -0.06896 0.03044 48 4PX 0.00218 0.00299 -0.00039 0.00126 0.00352 49 4PY -0.00754 0.00154 -0.00134 0.00389 0.00447 50 4PZ -0.00391 -0.00889 0.00532 0.00527 -0.00300 51 5PX 0.00364 -0.00855 0.00127 -0.00524 -0.00743 52 5PY -0.00170 0.00019 0.00673 -0.00852 -0.00611 53 5PZ -0.00031 -0.00967 -0.00162 0.00148 -0.00102 54 6PX -0.02010 0.00528 -0.00160 -0.00074 -0.02050 55 6PY -0.01650 0.00112 0.00000 -0.03832 -0.02602 56 6PZ 0.00499 -0.00568 -0.01176 0.00480 0.00380 57 7D 0 0.04836 -0.01486 -0.01440 -0.01573 0.00727 58 7D+1 -0.02547 0.02039 -0.01536 -0.00383 0.00541 59 7D-1 -0.02564 -0.00704 0.00897 0.00396 -0.00035 60 7D+2 0.06450 -0.00257 -0.00194 -0.00426 -0.00896 61 7D-2 0.03449 0.00002 0.00538 -0.00393 -0.00119 62 8D 0 0.01665 -0.00550 -0.00567 -0.00745 0.00349 63 8D+1 -0.00899 0.00773 -0.00705 -0.00171 0.00157 64 8D-1 -0.00859 -0.00279 0.00371 0.00146 -0.00090 65 8D+2 0.02162 -0.00077 -0.00122 -0.00094 -0.00243 66 8D-2 0.01217 -0.00047 0.00253 -0.00086 -0.00033 67 4 Cu 1S 0.00130 0.00173 0.00078 -0.00173 0.00048 68 2S 0.01044 0.00310 -0.00842 0.03570 -0.01541 69 3S 0.01080 0.03208 0.02393 -0.06168 0.02671 70 4PX 0.00487 -0.00074 -0.00107 0.00192 0.00171 71 4PY -0.00451 0.00164 -0.00082 0.00218 0.00286 72 4PZ 0.00437 -0.00050 -0.00536 0.00386 -0.00214 73 5PX -0.00072 0.00500 0.00633 -0.01819 -0.00330 74 5PY -0.00724 -0.00307 -0.00043 0.00943 -0.00801 75 5PZ 0.01482 -0.02638 0.01602 0.02116 0.00100 76 6PX -0.00311 -0.00831 0.02066 -0.06718 0.01139 77 6PY 0.00401 -0.00786 -0.00315 -0.01340 -0.00441 78 6PZ -0.02385 -0.01929 0.02300 -0.09823 0.00840 79 7D 0 -0.02235 -0.01119 -0.00264 -0.00126 -0.00715 80 7D+1 0.02221 -0.02121 0.00602 0.00261 0.00029 81 7D-1 -0.03241 0.00987 -0.00622 -0.00038 0.00136 82 7D+2 -0.02936 -0.00052 -0.00168 0.00614 0.00274 83 7D-2 -0.01443 -0.00504 0.00176 0.00022 0.00793 84 8D 0 -0.00774 -0.00388 -0.00116 -0.00092 -0.00144 85 8D+1 0.00810 -0.00765 0.00185 0.00061 0.00069 86 8D-1 -0.01117 0.00317 -0.00166 -0.00133 0.00110 87 8D+2 -0.01015 -0.00001 -0.00028 0.00227 0.00127 88 8D-2 -0.00518 -0.00167 0.00028 -0.00095 0.00314 89 5 Cu 1S 0.00239 0.00054 -0.00187 0.00036 0.00010 90 2S 0.02526 0.02047 -0.03115 0.01093 0.03221 91 3S 0.05360 0.01446 -0.08699 0.01910 -0.00108 92 4PX -0.00170 -0.00545 0.00264 0.00463 -0.00218 93 4PY 0.00531 0.00113 -0.00241 -0.00143 0.00379 94 4PZ -0.00187 0.00255 0.00134 0.00088 -0.00152 95 5PX 0.00417 0.00533 -0.01675 -0.02004 -0.00553 96 5PY 0.00652 -0.00581 0.00187 -0.00396 -0.00122 97 5PZ -0.00271 -0.02759 0.02369 -0.00096 0.01392 98 6PX 0.01051 -0.00769 0.01148 -0.02769 0.03384 99 6PY -0.04440 0.00980 -0.01563 -0.01768 -0.09736 100 6PZ -0.05857 0.01570 -0.00311 -0.03145 -0.10391 101 7D 0 0.00919 0.00561 -0.02207 0.00747 0.00281 102 7D+1 0.00984 -0.02265 0.01280 0.00815 0.00012 103 7D-1 0.04203 -0.01796 0.00163 0.00328 0.00061 104 7D+2 -0.01236 -0.01165 0.00477 0.00316 -0.00428 105 7D-2 -0.03812 -0.01033 -0.00344 0.01301 0.00314 106 8D 0 0.00282 0.00169 -0.00883 0.00326 0.00089 107 8D+1 0.00461 -0.00839 0.00633 0.00239 0.00073 108 8D-1 0.01489 -0.00662 0.00193 0.00113 0.00002 109 8D+2 -0.00419 -0.00402 0.00103 0.00055 -0.00149 110 8D-2 -0.01292 -0.00356 -0.00181 0.00439 0.00058 111 6 Cu 1S -0.00044 -0.00233 -0.00334 0.00030 -0.00333 112 2S 0.01300 0.01169 0.04322 0.01045 -0.06771 113 3S -0.00621 -0.02430 0.12508 0.03677 -0.18670 114 4PX 0.00523 -0.00195 -0.00144 -0.01545 0.00162 115 4PY -0.00308 -0.00301 -0.02538 0.00049 0.00807 116 4PZ 0.02096 0.00203 0.01344 -0.00146 -0.03034 117 5PX 0.00483 -0.00274 0.00081 0.04237 -0.01108 118 5PY -0.00023 -0.00456 0.07658 0.00207 -0.04343 119 5PZ 0.00341 0.01466 -0.02396 0.00702 0.11493 120 6PX 0.00537 -0.00375 0.00079 0.00186 0.01789 121 6PY 0.02236 -0.00476 0.00006 0.02229 0.01959 122 6PZ -0.10909 0.01965 -0.01231 -0.05730 -0.16591 123 7D 0 0.02371 0.04878 0.04123 0.00644 0.02794 124 7D+1 -0.02974 0.00091 0.00483 0.03908 0.00015 125 7D-1 0.05275 0.01797 0.02942 -0.00405 -0.01467 126 7D+2 0.03263 0.02136 0.03605 -0.00307 0.00926 127 7D-2 0.03726 -0.00054 -0.00497 -0.04182 0.00140 128 8D 0 0.00796 0.01666 0.00681 0.00188 0.00749 129 8D+1 -0.01063 0.00062 0.00177 0.00612 -0.00038 130 8D-1 0.01722 0.00640 0.00547 -0.00086 -0.00437 131 8D+2 0.01158 0.00701 0.00654 -0.00013 0.00212 132 8D-2 0.01315 -0.00032 -0.00157 -0.00879 0.00036 133 7 Cu 1S -0.00261 -0.00270 -0.00319 -0.00333 0.00175 134 2S 0.00964 0.01795 0.01559 -0.04127 0.01885 135 3S -0.01359 -0.04740 0.06860 -0.12094 0.09398 136 4PX -0.00517 0.00069 -0.01881 0.00877 -0.00608 137 4PY 0.00368 -0.00394 0.00852 -0.00856 -0.00523 138 4PZ -0.01671 0.00575 0.00437 -0.02299 0.00867 139 5PX 0.00061 -0.01125 0.05389 -0.07195 0.03261 140 5PY 0.00450 0.00171 -0.01424 0.04253 0.01090 141 5PZ -0.00257 0.01261 -0.01118 0.12516 -0.05124 142 6PX 0.00273 0.01497 -0.03150 0.07845 -0.00516 143 6PY -0.00176 -0.01499 0.01404 -0.05502 -0.00680 144 6PZ -0.00689 -0.05664 0.02956 -0.16033 0.04529 145 7D 0 -0.01656 0.05988 0.04063 0.02067 -0.01364 146 7D+1 -0.02148 0.00794 0.01644 -0.01089 0.01844 147 7D-1 -0.04294 0.01102 -0.00718 0.01647 0.02922 148 7D+2 0.00793 -0.00841 -0.02729 -0.01196 -0.02431 149 7D-2 0.05918 -0.01025 0.02318 -0.00373 -0.02487 150 8D 0 -0.00563 0.02034 0.00651 0.00546 -0.00266 151 8D+1 -0.00803 0.00340 0.00162 -0.00044 0.00085 152 8D-1 -0.01513 0.00406 -0.00120 0.00264 0.00526 153 8D+2 0.00261 -0.00319 -0.00625 -0.00429 -0.00502 154 8D-2 0.02034 -0.00330 0.00513 0.00078 -0.00458 155 8 Cu 1S 0.00254 -0.00249 -0.00151 0.00075 -0.00467 156 2S 0.00718 0.01702 -0.01268 0.00049 -0.02729 157 3S 0.04990 0.00298 -0.03917 0.02669 -0.10623 158 4PX 0.00441 0.00331 -0.00205 0.00381 -0.00049 159 4PY -0.00491 0.00180 0.00192 -0.00015 0.00463 160 4PZ -0.01065 0.00499 0.00047 -0.00034 0.00670 161 5PX 0.00137 -0.00400 0.00615 -0.01396 -0.00188 162 5PY -0.01077 -0.00303 0.01171 -0.00343 -0.00025 163 5PZ -0.00112 -0.00439 0.00252 -0.00166 -0.00935 164 6PX 0.01407 -0.00280 -0.00554 -0.01032 -0.00341 165 6PY -0.00074 0.00182 0.00332 0.00568 0.02065 166 6PZ 0.01218 0.00445 -0.00559 0.03137 -0.04562 167 7D 0 0.00665 0.03496 0.00644 0.00220 0.00442 168 7D+1 -0.02122 -0.00913 0.00222 0.01534 0.00383 169 7D-1 0.08478 -0.02916 -0.00521 0.00337 -0.01919 170 7D+2 -0.01583 0.01558 0.01518 -0.00358 0.00780 171 7D-2 -0.02816 0.00557 0.00660 -0.00183 0.00143 172 8D 0 0.00231 0.01131 0.00280 0.00040 0.00236 173 8D+1 -0.00724 -0.00317 0.00083 0.00438 0.00144 174 8D-1 0.02884 -0.01003 -0.00299 0.00139 -0.00555 175 8D+2 -0.00519 0.00454 0.00690 -0.00096 0.00226 176 8D-2 -0.01000 0.00187 0.00245 -0.00082 0.00078 177 9 Cu 1S -0.00037 -0.00328 -0.00255 0.00232 0.00186 178 2S 0.01116 0.00157 0.05151 0.05268 0.02579 179 3S 0.02221 -0.04461 0.10881 0.11557 0.15494 180 4PX -0.00525 0.00136 0.01783 0.00059 0.00996 181 4PY 0.00277 -0.00001 0.01456 0.01272 -0.00407 182 4PZ -0.00828 0.00264 0.01204 0.02310 0.01766 183 5PX -0.00378 0.00571 -0.05343 -0.01584 -0.05491 184 5PY -0.00177 0.00282 -0.02926 -0.05629 0.01099 185 5PZ -0.00699 0.01053 -0.02680 -0.08975 -0.07733 186 6PX 0.03309 -0.00414 0.00659 0.03601 0.03380 187 6PY 0.00275 0.02319 0.02054 0.06612 0.02913 188 6PZ 0.12556 0.01250 -0.01656 0.19341 0.20028 189 7D 0 -0.06459 0.05011 0.03689 -0.01977 -0.02524 190 7D+1 0.04804 -0.00756 -0.02083 0.00626 -0.02687 191 7D-1 0.02167 -0.01294 -0.02283 -0.02159 0.02184 192 7D+2 -0.00726 -0.01211 -0.00691 0.02452 -0.02972 193 7D-2 -0.03680 -0.00522 -0.03528 0.00281 0.01201 194 8D 0 -0.02191 0.01705 0.00523 -0.00631 -0.00710 195 8D+1 0.01683 -0.00314 -0.00246 0.00024 -0.00388 196 8D-1 0.00710 -0.00457 -0.00459 -0.00405 0.00419 197 8D+2 -0.00270 -0.00405 -0.00152 0.00548 -0.00540 198 8D-2 -0.01340 -0.00176 -0.00821 0.00141 0.00187 199 10 Cu 1S -0.00344 0.00006 0.00065 0.00044 -0.00015 200 2S -0.01982 -0.00181 -0.01354 -0.03259 -0.02203 201 3S -0.08781 -0.00123 -0.00331 0.05249 -0.01191 202 4PX 0.00020 -0.00021 0.00250 0.00528 0.00057 203 4PY 0.00555 0.00326 -0.00326 -0.00100 0.00434 204 4PZ -0.00185 0.00673 -0.00207 -0.00034 -0.00345 205 5PX 0.00730 0.00591 -0.00713 -0.01738 0.00041 206 5PY 0.00672 -0.00039 0.01207 -0.00359 -0.01136 207 5PZ 0.01509 -0.02723 0.01608 -0.02018 0.00762 208 6PX -0.02989 -0.01165 0.00716 -0.09830 -0.09125 209 6PY -0.02259 -0.00619 -0.00992 -0.03575 0.02039 210 6PZ 0.07192 0.01324 0.00299 0.11537 0.09906 211 7D 0 0.00788 0.00981 -0.01659 0.00345 -0.00344 212 7D+1 0.00375 0.00235 0.00265 -0.00097 -0.00056 213 7D-1 -0.02614 0.01795 -0.01093 -0.00332 0.00158 214 7D+2 0.03189 0.00917 -0.00324 -0.00663 0.00406 215 7D-2 0.03526 -0.00699 -0.00281 -0.00281 -0.00807 216 8D 0 0.00221 0.00368 -0.00584 0.00108 -0.00187 217 8D+1 0.00045 0.00146 0.00012 -0.00012 -0.00142 218 8D-1 -0.01013 0.00647 -0.00431 -0.00117 0.00044 219 8D+2 0.01033 0.00317 -0.00074 -0.00192 0.00127 220 8D-2 0.01200 -0.00256 -0.00074 -0.00018 -0.00278 221 11 N 1S -0.00144 -0.00548 0.00326 0.00045 -0.00068 222 2S 0.00071 0.01190 -0.00890 -0.00152 0.00164 223 3S 0.00841 0.00889 -0.02830 -0.00146 0.00712 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-0.01929 283 21 H 1S 0.00617 -0.00468 -0.00112 -0.00007 0.00007 284 2S 0.00707 -0.00541 0.00152 0.00389 -0.00316 16 17 18 19 20 16 7D+2 1.51772 17 7D-2 0.00141 1.51876 18 8D 0 -0.00109 -0.00219 0.16354 19 8D+1 0.00124 -0.00257 0.00072 0.15840 20 8D-1 -0.00408 -0.00109 -0.00074 0.00102 0.15958 21 8D+2 0.49370 0.00132 -0.00052 0.00054 -0.00116 22 8D-2 0.00142 0.49298 -0.00103 -0.00110 -0.00025 23 2 Cu 1S 0.00007 0.00036 0.00028 -0.00002 0.00005 24 2S 0.00202 -0.00720 0.00993 -0.00069 0.00153 25 3S 0.03179 -0.01109 0.00544 0.00113 -0.00767 26 4PX -0.00030 0.00050 0.00036 0.00113 0.00008 27 4PY -0.00031 0.00010 -0.00073 0.00022 0.00088 28 4PZ -0.00023 0.00046 -0.00072 0.00018 0.00007 29 5PX 0.00213 0.00285 -0.00083 -0.00117 -0.00022 30 5PY 0.00848 0.00258 0.00174 -0.00157 -0.00159 31 5PZ -0.00742 -0.00234 0.00395 -0.00120 0.00174 32 6PX -0.00831 0.00403 0.00029 -0.01325 -0.00916 33 6PY 0.04345 0.03733 -0.00204 0.00200 -0.01355 34 6PZ 0.00157 -0.00505 0.00219 -0.00259 -0.00031 35 7D 0 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6PY 0.00194 0.00767 0.00024 -0.01314 -0.00860 56 6PZ 0.04439 -0.04545 -0.00410 0.00169 0.00135 57 7D 0 -0.00172 0.00488 -0.00563 -0.00772 0.00369 58 7D+1 0.00191 0.00247 -0.00752 -0.00176 0.00135 59 7D-1 0.00576 0.00321 0.00353 0.00130 -0.00119 60 7D+2 -0.00038 -0.00257 0.00000 -0.00085 -0.00265 61 7D-2 -0.00029 -0.00079 0.00038 -0.00114 0.00022 62 8D 0 -0.00155 0.00355 -0.00216 -0.00328 0.00157 63 8D+1 -0.00037 0.00132 -0.00322 -0.00075 0.00036 64 8D-1 0.00110 -0.00079 0.00145 0.00047 -0.00067 65 8D+2 0.00023 -0.00105 -0.00021 -0.00012 -0.00073 66 8D-2 -0.00015 0.00002 0.00040 -0.00026 0.00010 67 4 Cu 1S 0.00008 -0.00056 0.00025 -0.00071 0.00021 68 2S -0.00219 0.00410 -0.00330 0.01111 -0.00510 69 3S 0.11605 -0.01717 0.00990 -0.02135 0.00792 70 4PX 0.00016 0.00017 -0.00022 0.00087 0.00064 71 4PY -0.00061 0.00166 -0.00022 0.00027 0.00120 72 4PZ -0.00008 0.00081 -0.00173 0.00009 -0.00061 73 5PX 0.00724 -0.00589 0.00190 -0.00607 -0.00121 74 5PY -0.01268 -0.00412 -0.00002 0.00321 -0.00256 75 5PZ -0.03559 0.00880 0.00563 0.00741 0.00058 76 6PX -0.03610 -0.00719 0.00765 -0.02200 0.00415 77 6PY 0.03090 -0.03207 -0.00145 -0.00407 -0.00131 78 6PZ -0.11488 -0.03996 0.00957 -0.03241 0.00347 79 7D 0 -0.00064 0.00690 -0.00244 -0.00191 -0.00181 80 7D+1 -0.00331 0.00054 0.00163 0.00078 0.00081 81 7D-1 -0.00090 -0.00321 -0.00237 -0.00079 0.00153 82 7D+2 0.00102 0.00296 -0.00004 0.00222 0.00106 83 7D-2 -0.00031 0.00062 0.00058 -0.00043 0.00281 84 8D 0 0.00099 0.00153 -0.00091 -0.00079 -0.00034 85 8D+1 -0.00179 0.00027 0.00054 0.00019 0.00050 86 8D-1 0.00146 -0.00147 -0.00065 -0.00065 0.00074 87 8D+2 -0.00007 0.00073 0.00009 0.00081 0.00045 88 8D-2 -0.00025 -0.00045 0.00013 -0.00049 0.00114 89 5 Cu 1S -0.00016 -0.00045 -0.00050 -0.00008 -0.00016 90 2S -0.00119 0.01103 -0.01179 0.00391 0.01092 91 3S -0.05333 -0.13062 -0.02877 0.00871 0.00052 92 4PX -0.00043 0.00164 0.00134 0.00157 -0.00082 93 4PY 0.00070 0.00043 -0.00091 -0.00065 0.00125 94 4PZ 0.00005 0.00149 -0.00048 0.00093 -0.00063 95 5PX -0.00032 -0.01640 -0.00598 -0.00635 -0.00190 96 5PY -0.00514 -0.01199 0.00068 -0.00112 -0.00040 97 5PZ 0.01002 0.02064 0.00847 -0.00073 0.00426 98 6PX -0.06339 0.01125 0.00462 -0.00896 0.01180 99 6PY 0.11836 0.05718 -0.00625 -0.00582 -0.03255 100 6PZ 0.11741 0.13748 -0.00285 -0.01068 -0.03548 101 7D 0 -0.00197 -0.00329 -0.00965 0.00337 0.00123 102 7D+1 -0.00086 -0.00309 0.00559 0.00202 0.00047 103 7D-1 0.00082 0.00001 -0.00077 0.00053 0.00052 104 7D+2 -0.00353 0.00246 0.00218 0.00099 -0.00148 105 7D-2 -0.00043 0.00074 0.00032 0.00424 0.00041 106 8D 0 -0.00061 -0.00142 -0.00373 0.00140 0.00040 107 8D+1 0.00027 -0.00181 0.00260 0.00057 0.00044 108 8D-1 -0.00096 0.00013 0.00023 0.00021 0.00012 109 8D+2 -0.00016 0.00033 0.00054 0.00015 -0.00050 110 8D-2 -0.00033 0.00005 -0.00010 0.00145 -0.00004 111 6 Cu 1S -0.00262 -0.00051 -0.00129 -0.00006 -0.00165 112 2S -0.03415 -0.00373 0.01894 0.00410 -0.02369 113 3S -0.08012 0.02811 0.04258 0.01214 -0.06414 114 4PX 0.00083 0.01029 -0.00015 -0.00611 0.00022 115 4PY -0.00418 0.00018 -0.00626 0.00006 -0.00016 116 4PZ -0.01262 -0.00055 0.00066 0.00013 -0.00526 117 5PX 0.00845 -0.07278 0.00028 0.01411 -0.00365 118 5PY 0.01047 0.00602 0.02702 0.00096 -0.01542 119 5PZ 0.08136 -0.00084 -0.01034 0.00190 0.03860 120 6PX -0.00999 -0.04813 0.00077 0.00038 0.00587 121 6PY -0.04617 -0.01849 -0.00045 0.00732 0.00632 122 6PZ 0.16690 0.09404 -0.00487 -0.01972 -0.05592 123 7D 0 0.03081 -0.00272 0.00879 0.00065 0.00786 124 7D+1 -0.00356 -0.02201 0.00159 0.00567 -0.00063 125 7D-1 0.00878 -0.00044 0.00752 -0.00002 -0.00614 126 7D+2 -0.00472 -0.00046 0.00734 -0.00041 0.00186 127 7D-2 0.00100 0.00295 -0.00069 -0.01059 0.00080 128 8D 0 0.00642 -0.00073 0.00060 0.00016 0.00205 129 8D+1 -0.00040 0.00066 0.00057 -0.00034 -0.00036 130 8D-1 0.00161 0.00060 0.00105 0.00012 -0.00189 131 8D+2 -0.00140 -0.00145 0.00050 0.00012 0.00033 132 8D-2 0.00089 -0.00197 -0.00021 -0.00185 0.00022 133 7 Cu 1S 0.00151 -0.00156 -0.00176 -0.00111 0.00061 134 2S 0.02519 -0.02137 0.00852 -0.01357 0.00556 135 3S 0.07339 -0.08927 0.02271 -0.04013 0.03115 136 4PX 0.00195 0.00280 -0.00669 0.00191 -0.00260 137 4PY 0.00466 0.00555 0.00324 -0.00292 -0.00297 138 4PZ 0.00990 -0.01029 0.00083 -0.00577 0.00189 139 5PX 0.01385 -0.04009 0.01941 -0.02334 0.01014 140 5PY -0.04180 -0.01894 -0.00529 0.01385 0.00399 141 5PZ -0.08382 0.06930 -0.00509 0.04045 -0.01605 142 6PX 0.09406 0.01201 -0.01230 0.02543 -0.00249 143 6PY -0.12143 -0.04397 0.00548 -0.01739 -0.00187 144 6PZ -0.18233 0.00310 0.01043 -0.05223 0.01666 145 7D 0 -0.02105 0.01810 0.00967 0.00482 -0.00374 146 7D+1 -0.00627 -0.00592 0.00275 -0.00172 0.00144 147 7D-1 -0.01379 -0.01370 -0.00159 0.00207 0.00419 148 7D+2 -0.00102 0.00608 -0.00487 -0.00260 -0.00616 149 7D-2 0.00546 0.00135 0.00482 -0.00103 -0.00550 150 8D 0 -0.00394 0.00416 0.00088 0.00114 -0.00063 151 8D+1 0.00046 0.00174 -0.00039 0.00047 -0.00128 152 8D-1 0.00046 0.00071 -0.00013 -0.00025 -0.00007 153 8D+2 -0.00142 0.00041 -0.00066 -0.00096 -0.00105 154 8D-2 0.00085 -0.00192 0.00073 0.00030 -0.00061 155 8 Cu 1S 0.00316 0.00053 -0.00043 0.00027 -0.00171 156 2S -0.00381 0.00131 -0.00461 0.00028 -0.00933 157 3S 0.03007 -0.05747 -0.01523 0.00892 -0.03514 158 4PX 0.00081 -0.00247 -0.00069 0.00212 -0.00013 159 4PY -0.00208 -0.00096 0.00010 0.00013 0.00195 160 4PZ -0.00215 -0.00113 0.00078 -0.00027 0.00313 161 5PX 0.00684 -0.01569 0.00233 -0.00416 -0.00071 162 5PY 0.00167 0.01242 0.00429 -0.00126 0.00022 163 5PZ 0.00826 0.00314 0.00025 -0.00060 -0.00342 164 6PX 0.03474 -0.04784 -0.00243 -0.00304 -0.00111 165 6PY 0.02629 0.01125 0.00112 0.00189 0.00657 166 6PZ -0.01094 0.03078 -0.00222 0.01046 -0.01549 167 7D 0 0.00344 0.00181 0.00401 0.00027 0.00292 168 7D+1 -0.00309 0.00942 0.00040 0.00496 0.00136 169 7D-1 0.00047 0.00359 -0.00224 0.00126 -0.00583 170 7D+2 -0.00201 -0.00307 0.00513 -0.00159 0.00324 171 7D-2 -0.00292 0.00905 0.00260 -0.00053 0.00070 172 8D 0 -0.00131 -0.00019 0.00159 -0.00002 0.00133 173 8D+1 -0.00082 0.00430 0.00017 0.00142 0.00051 174 8D-1 -0.00161 0.00066 -0.00117 0.00050 -0.00158 175 8D+2 0.00046 -0.00051 0.00238 -0.00045 0.00095 176 8D-2 -0.00107 0.00438 0.00096 -0.00027 0.00033 177 9 Cu 1S 0.00063 0.00119 -0.00111 0.00107 0.00103 178 2S 0.01167 0.02352 0.02107 0.01846 0.00760 179 3S 0.01225 0.09355 0.03739 0.03996 0.05186 180 4PX -0.00566 -0.00021 0.00471 -0.00201 0.00313 181 4PY 0.00593 -0.00464 0.00395 0.00330 -0.00289 182 4PZ 0.00327 0.01175 0.00094 0.00433 0.00293 183 5PX 0.04106 -0.03298 -0.01924 -0.00577 -0.01800 184 5PY -0.04786 0.02914 -0.01078 -0.01894 0.00371 185 5PZ -0.02236 -0.10302 -0.01094 -0.03002 -0.02493 186 6PX 0.02004 -0.07173 0.00279 0.01180 0.01114 187 6PY -0.13479 0.05992 0.00796 0.02047 0.00930 188 6PZ -0.03326 -0.16873 -0.00602 0.06302 0.06760 189 7D 0 -0.00911 -0.02709 0.00787 -0.00601 -0.00642 190 7D+1 0.01469 0.00483 -0.00410 -0.00149 -0.00380 191 7D-1 -0.01685 0.00770 -0.00569 -0.00469 0.00328 192 7D+2 -0.00202 -0.00127 -0.00076 0.00600 -0.00754 193 7D-2 -0.00268 -0.00459 -0.00746 -0.00036 0.00205 194 8D 0 -0.00150 -0.00628 0.00025 -0.00196 -0.00174 195 8D+1 -0.00035 0.00156 0.00014 -0.00110 0.00039 196 8D-1 -0.00055 0.00076 -0.00089 -0.00055 0.00007 197 8D+2 -0.00323 0.00119 0.00001 0.00113 -0.00104 198 8D-2 -0.00083 -0.00221 -0.00130 0.00003 -0.00005 199 10 Cu 1S -0.00020 0.00036 0.00033 0.00033 0.00007 200 2S 0.00077 -0.00066 -0.00578 -0.00989 -0.00728 201 3S 0.08098 0.09549 0.00123 0.01821 -0.00581 202 4PX -0.00050 0.00061 0.00095 0.00146 0.00006 203 4PY 0.00028 -0.00039 -0.00134 -0.00024 0.00131 204 4PZ -0.00033 0.00125 -0.00122 0.00056 -0.00098 205 5PX 0.00811 -0.00792 -0.00285 -0.00588 0.00032 206 5PY -0.01916 -0.00451 0.00439 -0.00112 -0.00341 207 5PZ -0.02428 -0.03635 0.00601 -0.00668 0.00285 208 6PX 0.03791 0.04524 0.00212 -0.03146 -0.03069 209 6PY -0.00514 -0.00485 -0.00318 -0.01183 0.00754 210 6PZ -0.05109 -0.04826 0.00037 0.03802 0.03300 211 7D 0 0.00297 0.00077 -0.00727 0.00108 -0.00152 212 7D+1 0.00196 -0.00056 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0.00578 232 3S 0.01533 -0.04259 0.00417 0.02040 0.01490 233 4PX -0.00410 -0.01832 -0.00647 0.01020 -0.01252 234 4PY -0.00444 0.00416 0.00453 -0.01342 0.01485 235 4PZ 0.00407 -0.00573 0.00388 -0.00284 0.00148 236 5PX 0.01978 0.00478 -0.00017 0.01316 -0.00040 237 5PY -0.01802 0.00326 0.00406 0.00523 0.01888 238 5PZ -0.01317 0.06127 0.00805 -0.02308 -0.01816 239 13 C 1S 0.00185 0.00122 -0.00127 0.00229 0.00243 240 2S -0.00508 -0.00253 0.00271 -0.00658 -0.00676 241 3S -0.01913 -0.00444 0.00309 -0.01749 -0.01762 242 4PX -0.00258 -0.00083 -0.00378 0.01164 -0.01379 243 4PY 0.00026 0.01858 0.00669 -0.01309 0.01326 244 4PZ -0.00538 -0.00136 0.00414 -0.00149 0.00291 245 5PX -0.01200 -0.00880 -0.00315 0.01749 0.00340 246 5PY 0.02470 -0.00517 0.00087 -0.00322 0.01234 247 5PZ 0.02296 0.00741 0.00983 0.02051 0.01779 248 14 C 1S 0.00052 -0.00216 0.00185 0.00020 -0.00051 249 2S -0.00176 -0.00059 -0.00401 -0.00033 0.00110 250 3S -0.00584 0.05620 -0.00485 -0.01870 -0.01397 251 4PX -0.01024 0.00229 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2S -0.00056 -0.00155 -0.00030 -0.00007 0.00010 272 3S -0.00233 -0.04177 0.00256 -0.00075 0.00032 273 4PX 0.00069 0.00633 0.00433 -0.01021 0.00895 274 4PY -0.00021 -0.00810 -0.00494 0.00893 -0.01226 275 4PZ -0.00073 -0.00596 0.00044 0.00222 -0.00255 276 5PX -0.00540 0.02262 0.00315 -0.01451 0.00136 277 5PY -0.00515 0.00737 -0.00430 0.00047 -0.01410 278 5PZ -0.00051 0.00455 0.00196 0.00351 -0.00324 279 19 H 1S 0.00056 -0.00105 -0.00002 0.00043 0.00033 280 2S 0.00595 0.01206 0.00312 0.00675 0.00514 281 20 H 1S -0.00064 -0.00059 -0.00003 -0.00033 -0.00030 282 2S -0.00157 0.01274 0.00275 -0.00599 -0.00656 283 21 H 1S 0.00015 0.00165 -0.00117 -0.00021 0.00024 284 2S 0.00169 0.01761 -0.00062 0.00101 -0.00072 21 22 23 24 25 21 8D+2 0.16075 22 8D-2 0.00076 0.16017 23 2 Cu 1S 0.00004 0.00017 2.01004 24 2S 0.00041 -0.00140 0.01668 0.42095 25 3S 0.01100 -0.00304 0.01451 0.19798 0.33490 26 4PX -0.00005 0.00022 -0.00104 -0.00324 0.02271 27 4PY -0.00005 0.00005 0.00035 -0.00318 -0.01823 28 4PZ 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127 7D-2 0.00064 -0.00136 -0.00023 -0.00776 -0.04213 128 8D 0 0.00075 0.00007 0.00037 -0.00520 -0.00916 129 8D+1 0.00009 0.00288 0.00003 0.00430 -0.01800 130 8D-1 -0.00047 0.00027 0.00046 0.00254 0.01656 131 8D+2 -0.00068 -0.00071 -0.00006 0.00072 0.02221 132 8D-2 0.00039 -0.00141 -0.00016 -0.00210 -0.01415 133 7 Cu 1S 0.00049 -0.00040 0.00000 -0.00116 0.00116 134 2S 0.00829 -0.00725 -0.00133 -0.07867 0.00257 135 3S 0.02398 -0.02872 -0.00039 0.07509 0.08863 136 4PX 0.00165 0.00061 -0.00005 -0.00324 0.01515 137 4PY 0.00243 0.00284 -0.00020 0.00794 -0.00363 138 4PZ 0.00368 -0.00303 0.00111 0.01289 0.01280 139 5PX 0.00440 -0.01286 0.00042 0.01705 0.00472 140 5PY -0.01415 -0.00649 0.00043 -0.02057 0.00755 141 5PZ -0.02699 0.02181 -0.00047 -0.03498 -0.00304 142 6PX 0.03150 0.00387 0.00729 -0.03272 -0.00300 143 6PY -0.04034 -0.01454 -0.00725 0.03857 0.01941 144 6PZ -0.06144 0.00161 -0.00153 0.14366 0.12890 145 7D 0 -0.00287 0.00288 -0.00192 -0.04022 -0.07633 146 7D+1 0.00186 -0.00014 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6PZ -0.00348 0.01046 0.00024 0.00297 0.00645 167 7D 0 -0.00181 -0.00022 -0.00347 -0.03726 -0.15020 168 7D+1 -0.00113 0.00440 0.00112 0.01125 0.08331 169 7D-1 -0.00100 0.00037 0.00098 0.01418 0.00125 170 7D+2 -0.00014 -0.00081 0.00190 -0.00026 0.07657 171 7D-2 -0.00101 0.00382 0.00001 0.00457 0.02329 172 8D 0 -0.00147 -0.00035 -0.00078 -0.01139 -0.05074 173 8D+1 -0.00029 0.00183 0.00029 0.00373 0.02841 174 8D-1 -0.00099 -0.00008 0.00009 0.00666 0.00032 175 8D+2 0.00031 -0.00010 0.00071 0.00161 0.02773 176 8D-2 -0.00037 0.00174 0.00009 0.00132 0.00821 177 9 Cu 1S 0.00034 0.00052 0.00007 0.00137 -0.00385 178 2S 0.00375 0.00789 0.00186 -0.01011 0.05292 179 3S 0.00470 0.03013 -0.00098 0.08125 0.00096 180 4PX -0.00288 -0.00076 0.00013 -0.00366 -0.01189 181 4PY 0.00264 -0.00233 -0.00019 0.00551 -0.00072 182 4PZ 0.00089 0.00379 -0.00036 0.01669 -0.00417 183 5PX 0.01351 -0.01088 -0.00071 0.00744 0.01233 184 5PY -0.01633 0.00944 0.00024 -0.01003 0.01190 185 5PZ -0.00729 -0.03374 -0.00019 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0.00097 -0.00199 -0.00278 -0.00013 0.00586 126 7D+2 0.00081 -0.00193 -0.00061 -0.00548 0.00098 127 7D-2 0.00284 0.00117 0.00107 -0.00531 -0.00574 128 8D 0 -0.00029 -0.00061 -0.00053 -0.00009 -0.00043 129 8D+1 0.00064 0.00004 -0.00026 -0.00350 0.00324 130 8D-1 0.00031 -0.00096 -0.00084 -0.00029 0.00187 131 8D+2 0.00024 -0.00033 0.00001 -0.00156 0.00040 132 8D-2 0.00086 0.00048 0.00027 -0.00198 -0.00186 133 7 Cu 1S 0.00009 -0.00038 -0.00047 -0.00045 0.00028 134 2S 0.00828 -0.00036 0.00212 -0.02156 -0.00185 135 3S -0.01981 0.00189 -0.02486 0.00519 0.00941 136 4PX 0.00065 0.00017 0.00124 -0.00142 -0.00075 137 4PY -0.00014 0.00114 -0.00072 0.00093 -0.00348 138 4PZ -0.00027 -0.00065 -0.00203 0.00034 -0.00030 139 5PX -0.00300 -0.00010 -0.00900 0.00570 0.00207 140 5PY 0.00229 -0.00322 0.00375 -0.00102 0.00977 141 5PZ -0.00226 0.00064 0.00217 0.00223 -0.00342 142 6PX -0.01511 -0.00413 -0.01474 0.00329 0.00233 143 6PY -0.00189 -0.00032 0.00966 0.00124 -0.00256 144 6PZ 0.00009 -0.00262 -0.01428 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3S -0.00233 0.00188 0.00223 0.00369 -0.00570 224 4PX -0.00005 0.00007 0.00021 -0.00110 -0.00105 225 4PY 0.00007 -0.00007 -0.00021 -0.00128 -0.00036 226 4PZ -0.00105 0.00161 0.00189 0.00415 -0.00512 227 5PX 0.00097 0.00072 0.00009 0.00124 0.00052 228 5PY 0.00088 0.00059 -0.00092 0.00042 0.00062 229 5PZ -0.00034 0.00140 0.00287 0.00313 -0.00331 230 12 C 1S -0.00009 -0.00006 0.00000 0.00023 0.00030 231 2S -0.00003 0.00013 -0.00014 -0.00055 -0.00062 232 3S 0.00067 0.00099 0.00190 -0.00136 -0.00377 233 4PX 0.00006 0.00052 0.00052 0.00055 -0.00105 234 4PY -0.00041 0.00041 0.00024 0.00165 -0.00122 235 4PZ 0.00019 0.00019 0.00003 -0.00166 -0.00122 236 5PX -0.00058 -0.00030 -0.00077 -0.00014 -0.00075 237 5PY -0.00032 0.00088 0.00025 0.00080 -0.00114 238 5PZ -0.00049 -0.00226 -0.00190 -0.00269 0.00160 239 13 C 1S 0.00003 0.00007 0.00006 -0.00023 -0.00016 240 2S -0.00032 -0.00004 -0.00027 0.00038 0.00049 241 3S 0.00129 0.00008 0.00046 0.00228 0.00056 242 4PX 0.00048 -0.00039 -0.00029 -0.00137 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282 2S -0.00004 -0.00031 -0.00053 -0.00033 0.00111 283 21 H 1S -0.00004 0.00002 -0.00006 -0.00020 0.00011 284 2S -0.00005 -0.00027 0.00015 -0.00049 0.00056 31 32 33 34 35 31 5PZ 0.04770 32 6PX -0.00549 0.05230 33 6PY -0.00542 0.01041 0.04172 34 6PZ 0.01537 0.00436 -0.00205 0.02633 35 7D 0 0.10055 -0.00675 0.00872 0.12099 1.49517 36 7D+1 -0.01177 -0.01636 0.00007 -0.03213 -0.00202 37 7D-1 0.01290 -0.03162 0.03971 -0.00194 0.00265 38 7D+2 0.00585 -0.04840 -0.00408 0.00178 -0.00022 39 7D-2 0.00458 -0.04964 0.02097 -0.00507 0.00058 40 8D 0 0.03220 -0.00245 0.00300 0.04164 0.49709 41 8D+1 -0.00362 -0.00578 0.00027 -0.01085 -0.00090 42 8D-1 0.00353 -0.01073 0.01359 -0.00101 0.00048 43 8D+2 0.00228 -0.01645 -0.00139 0.00071 -0.00009 44 8D-2 0.00167 -0.01718 0.00725 -0.00170 0.00017 45 3 Cu 1S 0.00039 0.00219 -0.00131 0.00116 -0.00037 46 2S -0.01523 0.00152 -0.00912 -0.02279 -0.00598 47 3S 0.01084 0.02742 -0.01998 -0.00536 0.00569 48 4PX 0.00274 -0.00542 -0.00102 -0.00186 -0.00060 49 4PY 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0.04467 -0.05134 0.01813 0.03037 0.27686 70 4PX 0.00636 0.00032 0.00544 -0.00026 -0.02064 71 4PY -0.00339 0.01560 0.01162 0.00395 0.01116 72 4PZ -0.00536 -0.01911 0.01061 -0.00474 -0.01897 73 5PX 0.00806 -0.00511 0.00286 0.00986 0.09028 74 5PY 0.00104 0.01059 -0.00294 -0.00323 -0.05034 75 5PZ 0.01988 -0.00321 -0.00803 0.01903 0.05801 76 6PX 0.00100 0.01521 -0.00806 0.00577 -0.01835 77 6PY -0.01074 0.00614 -0.01156 -0.00040 -0.03127 78 6PZ 0.01143 0.08111 -0.02996 0.01478 -0.06899 79 7D 0 -0.08875 0.04284 0.00722 -0.03243 0.01204 80 7D+1 -0.08226 -0.03412 0.00899 0.01477 -0.03947 81 7D-1 0.05723 0.05109 -0.02908 -0.00194 0.02007 82 7D+2 -0.02085 0.06285 0.06705 0.01446 -0.01669 83 7D-2 0.01747 0.05412 0.03220 -0.00655 0.02450 84 8D 0 -0.02991 0.01477 0.00250 -0.01087 0.00092 85 8D+1 -0.02737 -0.01089 0.00237 0.00581 -0.00578 86 8D-1 0.01914 0.01751 -0.01044 -0.00091 0.00183 87 8D+2 -0.00653 0.02101 0.02234 0.00508 -0.00297 88 8D-2 0.00597 0.01891 0.01021 -0.00242 0.00310 89 5 Cu 1S 0.00404 -0.00330 -0.00070 0.00176 -0.00251 90 2S -0.03433 0.00454 -0.00794 -0.01697 -0.00428 91 3S 0.04320 -0.03220 -0.04421 0.01575 0.00004 92 4PX 0.00343 0.00069 0.00258 0.00283 -0.00014 93 4PY 0.01010 -0.01049 -0.01038 -0.00363 -0.01351 94 4PZ 0.00777 0.00296 -0.02095 0.00211 -0.00057 95 5PX 0.00215 0.00548 -0.00156 0.00100 0.00333 96 5PY 0.01022 -0.00503 -0.01285 0.00888 0.03298 97 5PZ 0.00406 -0.00195 -0.00146 0.00815 0.00277 98 6PX 0.01434 -0.01756 -0.02576 0.00780 0.01179 99 6PY 0.00163 0.03413 0.03352 -0.00785 -0.08280 100 6PZ -0.00806 0.05589 0.07976 -0.00889 -0.03543 101 7D 0 -0.04605 0.04179 0.06563 -0.03763 0.02604 102 7D+1 -0.00110 0.00643 -0.07299 0.00951 0.00367 103 7D-1 -0.07844 -0.00707 -0.00378 0.00574 -0.01895 104 7D+2 0.01794 0.05768 0.00400 0.00093 0.03038 105 7D-2 -0.00232 0.06488 -0.01294 0.01516 -0.00085 106 8D 0 -0.01520 0.01403 0.02199 -0.01247 0.00395 107 8D+1 -0.00059 0.00238 -0.02497 0.00349 0.00177 108 8D-1 -0.02598 -0.00253 -0.00112 0.00251 -0.00170 109 8D+2 0.00559 0.01988 0.00138 -0.00016 0.00549 110 8D-2 -0.00053 0.02192 -0.00414 0.00510 -0.00065 111 6 Cu 1S 0.00032 0.00315 0.00342 -0.00028 0.00116 112 2S -0.00062 0.01014 0.02331 0.00617 0.00133 113 3S -0.04225 0.05117 0.08846 -0.00519 0.00152 114 4PX -0.00259 -0.00453 -0.00261 -0.00208 -0.00236 115 4PY 0.00010 0.00458 0.00432 0.00044 -0.00090 116 4PZ 0.01018 -0.00277 0.00580 0.00504 0.00272 117 5PX 0.00841 -0.00501 0.00243 0.00164 0.00330 118 5PY -0.00383 0.01163 0.01837 0.00088 0.00574 119 5PZ -0.02821 -0.00227 0.01601 -0.02369 -0.00621 120 6PX 0.00111 -0.00943 -0.02330 0.00299 0.02959 121 6PY -0.00734 -0.01705 -0.00314 0.00097 0.03914 122 6PZ -0.00646 0.04722 0.02834 -0.00700 -0.03428 123 7D 0 0.00339 -0.00822 0.01301 0.00748 0.00215 124 7D+1 0.01691 0.02478 0.00771 0.00499 0.00088 125 7D-1 0.00979 -0.00169 0.03537 -0.01175 -0.00486 126 7D+2 -0.01150 -0.00253 0.01821 0.00268 0.00159 127 7D-2 0.00188 -0.06742 -0.02367 -0.00969 -0.00165 128 8D 0 0.00103 -0.00314 0.00465 0.00201 0.00022 129 8D+1 0.00570 0.00853 0.00316 0.00160 0.00022 130 8D-1 0.00333 -0.00054 0.01250 -0.00421 -0.00126 131 8D+2 -0.00412 -0.00127 0.00565 0.00054 0.00023 132 8D-2 0.00054 -0.02281 -0.00780 -0.00323 -0.00058 133 7 Cu 1S -0.00012 0.00383 0.00024 -0.00013 -0.00219 134 2S -0.01876 0.01894 -0.00732 -0.01926 -0.02589 135 3S 0.00598 0.06991 -0.01658 -0.01039 -0.11264 136 4PX -0.00780 0.00526 -0.00216 -0.00069 -0.00246 137 4PY 0.00563 -0.00577 0.00029 0.00360 0.00241 138 4PZ 0.00588 0.00393 0.00349 0.00573 -0.00044 139 5PX 0.01814 0.00682 -0.00275 0.00668 -0.00027 140 5PY -0.00865 0.00005 -0.00812 -0.00753 -0.00612 141 5PZ -0.01664 0.00762 -0.00164 -0.02959 -0.02880 142 6PX 0.00771 -0.03990 0.01923 -0.00792 0.04972 143 6PY -0.01067 0.03492 0.00194 0.00667 -0.02424 144 6PZ -0.02633 0.07266 -0.03308 0.02817 -0.02449 145 7D 0 0.00597 -0.02590 -0.02318 -0.00723 -0.01431 146 7D+1 0.01149 -0.01386 0.04596 -0.01236 -0.00414 147 7D-1 -0.00839 0.00247 -0.00246 -0.00484 -0.00342 148 7D+2 -0.00228 -0.04482 -0.05043 -0.00783 -0.00510 149 7D-2 0.01598 -0.05351 -0.03380 -0.00010 -0.00022 150 8D 0 0.00283 -0.00922 -0.00784 -0.00314 -0.00815 151 8D+1 0.00439 -0.00508 0.01625 -0.00467 -0.00355 152 8D-1 -0.00271 0.00078 -0.00001 -0.00187 -0.00200 153 8D+2 0.00018 -0.01496 -0.01680 -0.00232 -0.00192 154 8D-2 0.00604 -0.01820 -0.01180 0.00019 -0.00067 155 8 Cu 1S -0.00074 -0.00123 0.00237 -0.00064 -0.00256 156 2S -0.01892 -0.00288 -0.00589 -0.03125 -0.02466 157 3S -0.01369 -0.01293 0.00986 -0.03115 -0.08794 158 4PX -0.00326 -0.00398 0.00042 -0.00264 -0.00222 159 4PY -0.00176 0.00242 -0.00436 -0.00111 0.00101 160 4PZ -0.00682 0.00392 -0.00131 -0.00527 -0.00252 161 5PX 0.00979 -0.00238 -0.00176 0.00627 0.01022 162 5PY -0.00004 0.00394 -0.00409 0.00786 0.00493 163 5PZ -0.00454 0.00218 -0.00175 -0.00987 -0.01839 164 6PX -0.00655 -0.00532 0.00591 -0.00422 -0.01650 165 6PY 0.00442 -0.00928 0.00757 -0.00202 0.01600 166 6PZ 0.00020 -0.01203 0.02511 -0.00125 0.04519 167 7D 0 0.02154 0.03554 0.00104 0.01415 -0.00741 168 7D+1 -0.01467 0.04606 -0.00140 0.00533 0.00365 169 7D-1 0.00810 -0.01173 -0.05041 0.00361 0.01267 170 7D+2 -0.02016 0.00740 0.01982 0.00516 0.00708 171 7D-2 0.00468 0.07172 0.01255 0.01078 0.00136 172 8D 0 0.00794 0.01227 0.00002 0.00511 -0.00448 173 8D+1 -0.00523 0.01573 -0.00032 0.00193 0.00178 174 8D-1 0.00273 -0.00396 -0.01755 0.00214 0.00680 175 8D+2 -0.00748 0.00297 0.00694 0.00232 0.00355 176 8D-2 0.00154 0.02451 0.00433 0.00366 -0.00028 177 9 Cu 1S 0.00128 -0.00299 -0.00122 -0.00036 0.00079 178 2S 0.01209 -0.03463 -0.01973 -0.00208 0.00436 179 3S 0.00672 -0.10593 -0.05034 -0.01913 -0.05488 180 4PX 0.00210 0.00652 0.00380 -0.00058 -0.00110 181 4PY 0.00369 0.00064 0.00195 0.00241 0.00234 182 4PZ 0.01047 0.00040 -0.00134 0.00696 0.00133 183 5PX -0.00340 0.01755 0.01213 0.00535 0.00965 184 5PY -0.00876 0.00822 0.00111 -0.00072 -0.00609 185 5PZ -0.02424 -0.01007 -0.00461 -0.02464 -0.01431 186 6PX 0.00537 -0.02792 -0.02117 -0.00619 -0.03812 187 6PY 0.02153 -0.04067 -0.00820 -0.00645 0.03537 188 6PZ 0.00493 -0.11722 -0.04280 -0.03090 -0.02013 189 7D 0 -0.01724 0.00472 -0.01761 -0.00371 -0.00483 190 7D+1 -0.00176 -0.01552 -0.02821 0.00923 0.00793 191 7D-1 -0.01926 -0.01505 0.01280 -0.00755 -0.00299 192 7D+2 0.00504 0.01169 -0.03948 0.00313 0.00009 193 7D-2 -0.01388 0.04055 0.00871 -0.00211 -0.00098 194 8D 0 -0.00582 0.00200 -0.00527 -0.00159 -0.00230 195 8D+1 -0.00116 -0.00468 -0.01035 0.00350 0.00376 196 8D-1 -0.00682 -0.00493 0.00434 -0.00232 -0.00105 197 8D+2 0.00207 0.00388 -0.01347 0.00114 -0.00030 198 8D-2 -0.00435 0.01377 0.00322 -0.00061 0.00005 199 10 Cu 1S 0.00147 0.00279 0.00336 0.00327 -0.00201 200 2S -0.01844 0.00494 -0.02000 0.00076 0.01153 201 3S 0.04258 0.04430 0.02176 0.06114 0.13189 202 4PX -0.00944 -0.01132 -0.01066 -0.00051 0.01879 203 4PY -0.00552 -0.00840 0.00398 -0.00297 0.00435 204 4PZ -0.00208 0.01714 0.00557 0.00116 -0.00009 205 5PX -0.00548 -0.00636 -0.00121 -0.01552 -0.05909 206 5PY 0.00398 -0.00149 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0.00157 0.00059 -0.00006 0.00155 176 8D-2 0.00273 0.00040 -0.00067 -0.00008 -0.00024 177 9 Cu 1S -0.00042 -0.00039 0.00002 0.00020 0.00039 178 2S 0.04029 0.01922 -0.00894 -0.00178 0.00026 179 3S -0.04849 -0.04006 0.06456 0.13354 -0.01667 180 4PX -0.00456 0.00047 0.00031 -0.00008 -0.00076 181 4PY -0.00117 -0.00511 0.00164 0.00010 0.00096 182 4PZ -0.00425 0.00208 -0.00050 -0.00082 0.00099 183 5PX 0.01751 0.00473 -0.00776 -0.02347 0.00379 184 5PY -0.00109 0.01323 -0.01617 0.00924 -0.00210 185 5PZ -0.01602 -0.02399 0.02134 0.03978 -0.00567 186 6PX 0.06586 0.05369 0.00630 -0.00279 -0.01338 187 6PY 0.15693 0.03718 0.06096 0.09386 0.01118 188 6PZ 0.25327 0.09341 0.08121 0.08956 -0.00768 189 7D 0 0.00237 -0.00690 -0.00258 0.00323 -0.00300 190 7D+1 -0.00139 -0.00265 -0.00265 0.00022 0.00294 191 7D-1 0.00207 0.00226 0.00174 -0.00325 -0.00169 192 7D+2 0.00863 -0.00634 -0.00316 0.00103 -0.00010 193 7D-2 0.00474 0.00441 -0.00354 -0.00078 -0.00006 194 8D 0 0.00055 -0.00268 -0.00005 0.00160 -0.00126 195 8D+1 -0.00063 -0.00034 -0.00046 -0.00183 0.00142 196 8D-1 -0.00059 0.00135 0.00034 -0.00102 -0.00055 197 8D+2 0.00272 -0.00265 -0.00111 0.00095 -0.00015 198 8D-2 0.00147 0.00100 -0.00058 -0.00083 0.00010 199 10 Cu 1S -0.00294 -0.00115 0.00211 0.00173 -0.00039 200 2S -0.07063 -0.01920 0.03397 0.02519 0.00527 201 3S -0.27476 -0.02490 0.09881 0.01219 0.04557 202 4PX -0.01795 -0.00788 -0.00096 0.00201 0.00595 203 4PY -0.00601 0.01277 0.00552 -0.01025 0.00124 204 4PZ 0.03039 0.00657 -0.01510 -0.00783 0.00268 205 5PX 0.10695 0.04466 -0.00190 -0.02588 -0.02079 206 5PY 0.03348 -0.05592 -0.06813 0.06837 -0.00652 207 5PZ -0.14102 -0.02482 0.10119 0.05839 -0.00230 208 6PX -0.14771 -0.05053 0.06685 -0.12825 0.01200 209 6PY -0.07095 -0.02622 -0.21249 0.09062 -0.00263 210 6PZ 0.30157 0.09073 0.18183 0.13816 -0.01311 211 7D 0 0.02127 -0.00054 -0.02669 -0.01629 0.00607 212 7D+1 -0.02069 -0.01071 -0.00253 0.00637 0.00246 213 7D-1 -0.01646 0.02824 0.00868 -0.02658 -0.00124 214 7D+2 -0.00798 0.01766 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1S 0.00064 0.00114 -0.00013 0.00266 0.00742 269 2S 0.00083 -0.00051 -0.00280 0.00006 0.00735 270 18 C 1S 0.00050 -0.00016 0.00021 -0.00290 -0.00215 271 2S -0.00102 0.00019 0.00049 0.00544 0.00325 272 3S 0.00075 -0.00298 0.00443 0.00493 0.00256 273 4PX -0.00141 -0.00050 0.00003 0.00969 0.01179 274 4PY -0.00032 -0.00112 -0.00119 0.00320 0.00596 275 4PZ -0.00119 0.00029 -0.00024 0.00962 0.00675 276 5PX -0.00152 -0.00129 -0.00159 0.00205 0.00130 277 5PY -0.00084 -0.00176 -0.00125 0.00094 -0.00042 278 5PZ -0.00171 0.00057 -0.00281 0.00041 0.00115 279 19 H 1S -0.00007 0.00008 -0.00101 -0.00244 -0.00810 280 2S 0.00097 0.00088 -0.00221 -0.00269 -0.00810 281 20 H 1S 0.00016 0.00062 -0.00086 0.00254 0.00890 282 2S 0.00023 0.00129 -0.00247 0.00304 0.01010 283 21 H 1S 0.00038 -0.00014 0.00030 -0.00409 -0.00285 284 2S -0.00022 0.00069 -0.00225 -0.00530 -0.00258 56 57 58 59 60 56 6PZ 0.04771 57 7D 0 0.02136 1.50187 58 7D+1 0.03660 -0.00855 1.50004 59 7D-1 -0.03037 0.00543 -0.00253 1.49193 60 7D+2 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7D+1 0.02916 -0.00042 0.00277 -0.00367 0.00030 81 7D-1 -0.00616 0.00287 -0.00636 0.00175 0.00385 82 7D+2 -0.03331 0.00409 -0.00185 -0.00334 -0.00309 83 7D-2 -0.01043 -0.00647 -0.00634 -0.00038 0.00253 84 8D 0 0.01806 -0.00268 -0.00047 -0.00012 0.00173 85 8D+1 0.01055 -0.00079 0.00165 -0.00217 0.00017 86 8D-1 -0.00181 0.00114 -0.00311 0.00198 0.00033 87 8D+2 -0.01158 0.00204 -0.00013 -0.00119 -0.00103 88 8D-2 -0.00262 -0.00354 -0.00274 0.00084 0.00264 89 5 Cu 1S 0.00157 0.00001 -0.00112 -0.00180 0.00071 90 2S 0.00548 -0.02624 -0.03705 -0.01530 0.04514 91 3S 0.03823 -0.10900 -0.14566 -0.10507 0.30674 92 4PX 0.01204 0.01618 0.01058 -0.00325 -0.03211 93 4PY -0.00743 -0.00237 -0.00170 -0.00169 0.00500 94 4PZ 0.00853 -0.00412 0.01189 0.00185 0.00328 95 5PX 0.00465 -0.06863 -0.06469 -0.00024 0.14490 96 5PY 0.00530 0.01385 0.01683 0.00465 0.01583 97 5PZ 0.00552 0.03433 -0.02941 -0.00620 -0.02279 98 6PX -0.01036 -0.00589 -0.03090 -0.07412 -0.07135 99 6PY 0.00512 -0.02438 0.01361 0.08407 0.07002 100 6PZ -0.02657 -0.01735 0.11453 0.13688 0.00953 101 7D 0 0.00718 -0.01372 -0.02068 0.00279 0.00962 102 7D+1 0.02590 -0.01264 0.05184 -0.00670 0.01731 103 7D-1 0.05062 0.00426 -0.01204 -0.01798 -0.00256 104 7D+2 0.04256 0.01067 0.01671 -0.00108 -0.03374 105 7D-2 0.03651 0.00886 0.00107 -0.01050 0.00992 106 8D 0 0.00250 -0.00411 -0.00580 0.00131 0.00261 107 8D+1 0.00944 0.00156 0.00750 -0.00205 0.00315 108 8D-1 0.01735 0.00133 -0.00511 -0.00509 -0.00087 109 8D+2 0.01384 0.00376 0.00304 0.00062 -0.00779 110 8D-2 0.01202 0.00331 0.00124 -0.00189 0.00405 111 6 Cu 1S -0.00469 0.00012 0.00140 0.00275 -0.00090 112 2S 0.00653 0.01531 0.04042 0.03499 -0.00772 113 3S -0.02324 0.15959 0.24315 0.19705 0.04022 114 4PX -0.00887 -0.01839 -0.01368 -0.00905 -0.00201 115 4PY -0.00135 -0.00508 -0.00562 0.00887 -0.00686 116 4PZ -0.00970 -0.00678 -0.02093 -0.00750 -0.00973 117 5PX 0.00266 0.05873 0.05052 0.06536 0.01613 118 5PY -0.00345 0.04052 0.03953 -0.01556 0.04626 119 5PZ 0.00972 0.02459 0.11770 0.04742 0.01157 120 6PX 0.02864 -0.02361 -0.01949 -0.04949 -0.04541 121 6PY -0.00771 0.03986 0.00410 -0.00241 -0.01498 122 6PZ 0.00153 -0.09469 0.04998 0.08931 -0.10158 123 7D 0 -0.00221 0.03395 -0.01110 -0.01008 -0.03017 124 7D+1 -0.03045 -0.02052 -0.02780 -0.02034 0.00600 125 7D-1 -0.00930 -0.01150 -0.02319 0.01803 -0.01625 126 7D+2 0.00438 -0.02599 0.00244 -0.01731 0.00730 127 7D-2 -0.01376 -0.02633 -0.01181 0.02691 -0.00983 128 8D 0 -0.00090 0.00595 -0.00045 -0.00358 -0.00707 129 8D+1 -0.01049 -0.00492 -0.00545 -0.00296 0.00122 130 8D-1 -0.00296 -0.00293 -0.00249 0.00282 -0.00134 131 8D+2 0.00205 -0.00312 -0.00201 -0.00144 0.00006 132 8D-2 -0.00438 -0.00592 -0.00264 0.00586 -0.00058 133 7 Cu 1S 0.00158 -0.00054 -0.00370 0.00104 -0.00287 134 2S 0.00623 -0.00255 -0.02416 0.00822 -0.02390 135 3S 0.03413 0.00470 -0.10372 0.07881 -0.05315 136 4PX 0.00078 0.00312 -0.00252 0.00000 -0.00550 137 4PY 0.00978 -0.00413 0.00177 -0.00365 -0.00168 138 4PZ 0.00846 -0.00595 -0.00336 0.00188 0.00160 139 5PX 0.00553 -0.01980 -0.01829 0.02013 0.01292 140 5PY 0.00493 0.00930 0.01612 -0.00263 0.02295 141 5PZ -0.00481 0.03017 0.01275 -0.01213 -0.01752 142 6PX 0.00207 -0.00097 0.03598 -0.03694 0.01766 143 6PY -0.01734 0.02539 -0.01198 0.05083 0.03548 144 6PZ 0.03114 -0.01593 -0.06484 0.07100 -0.06245 145 7D 0 -0.01825 0.00409 0.00730 0.00016 0.00333 146 7D+1 -0.00891 0.00485 -0.00813 0.00330 -0.00582 147 7D-1 0.01377 -0.00663 0.00491 0.00032 0.00942 148 7D+2 -0.00228 -0.00393 -0.00425 0.00996 0.00292 149 7D-2 0.05150 0.00758 0.00857 -0.00284 0.00274 150 8D 0 -0.00608 0.00428 0.00354 -0.00095 0.00029 151 8D+1 -0.00386 0.00174 -0.00182 0.00114 -0.00245 152 8D-1 0.00418 -0.00207 0.00284 0.00027 0.00487 153 8D+2 -0.00136 -0.00198 -0.00223 0.00437 0.00184 154 8D-2 0.01741 0.00391 0.00390 -0.00062 0.00213 155 8 Cu 1S 0.00050 0.00116 -0.00036 0.00174 0.00227 156 2S -0.00374 0.01182 -0.00431 0.02612 0.03262 157 3S 0.00175 0.14814 -0.10306 0.05682 0.02897 158 4PX -0.00684 0.00554 -0.00146 0.00124 -0.00171 159 4PY 0.00114 -0.00100 -0.00111 -0.00065 -0.00281 160 4PZ -0.00359 -0.00325 -0.00327 0.00347 0.00063 161 5PX 0.00301 -0.00129 -0.00694 0.00552 0.00820 162 5PY 0.00091 -0.02779 0.02510 -0.00829 0.01587 163 5PZ -0.00271 0.01697 0.00161 0.00519 -0.00272 164 6PX 0.00149 0.04022 -0.03517 0.02948 0.07148 165 6PY -0.01304 0.00523 0.01767 -0.00619 -0.00033 166 6PZ -0.02171 0.03598 0.06899 -0.02516 -0.00412 167 7D 0 -0.03826 0.00068 -0.00355 -0.00475 -0.00730 168 7D+1 0.01218 0.00490 -0.00148 0.00034 0.00679 169 7D-1 0.05663 0.00155 0.00339 -0.00449 -0.00523 170 7D+2 -0.00465 -0.00289 0.00247 -0.00153 0.00348 171 7D-2 0.01802 -0.01081 0.00322 -0.00775 -0.00202 172 8D 0 -0.01302 -0.00063 -0.00025 -0.00273 -0.00382 173 8D+1 0.00445 0.00188 -0.00073 0.00194 0.00247 174 8D-1 0.01933 -0.00084 0.00150 -0.00294 -0.00312 175 8D+2 -0.00134 -0.00143 0.00183 -0.00148 0.00145 176 8D-2 0.00607 -0.00445 0.00193 -0.00350 -0.00210 177 9 Cu 1S -0.00110 -0.00052 -0.00084 -0.00248 0.00045 178 2S 0.01760 0.01697 -0.00309 -0.05701 -0.00496 179 3S 0.00860 0.09127 0.01564 -0.31805 0.00336 180 4PX -0.01369 -0.00564 0.00734 0.00937 0.00377 181 4PY 0.01344 0.01807 0.00629 -0.01614 -0.00450 182 4PZ -0.00869 -0.00571 -0.00695 0.02231 0.01463 183 5PX 0.00064 0.01888 -0.04846 -0.01673 -0.00842 184 5PY -0.00224 -0.08193 0.00430 0.07964 0.03426 185 5PZ 0.00872 0.02168 0.03207 -0.12929 -0.06677 186 6PX 0.01925 0.03728 -0.06613 0.00731 0.03800 187 6PY -0.04592 0.00384 0.09203 -0.10985 -0.06024 188 6PZ -0.00491 0.11041 -0.07504 -0.16045 0.15273 189 7D 0 -0.01409 0.03586 -0.00029 0.01703 0.03097 190 7D+1 -0.00159 -0.00022 0.02132 0.01086 0.01726 191 7D-1 0.02277 0.02302 0.01348 -0.03313 0.00362 192 7D+2 0.04904 0.03059 0.02302 0.00383 0.00427 193 7D-2 -0.03733 0.01982 -0.02682 -0.00726 -0.00390 194 8D 0 -0.00466 0.00817 0.00136 0.00364 0.00709 195 8D+1 -0.00022 0.00118 0.00133 0.00313 0.00446 196 8D-1 0.00804 0.00533 0.00235 -0.00636 0.00239 197 8D+2 0.01581 0.00547 0.00595 0.00048 0.00001 198 8D-2 -0.01291 0.00472 -0.00368 -0.00153 -0.00165 199 10 Cu 1S -0.00015 0.00024 0.00126 0.00210 -0.00147 200 2S -0.00890 -0.02881 0.00492 0.03914 -0.03579 201 3S -0.01866 -0.12725 0.05838 0.23518 -0.16790 202 4PX 0.01471 0.00709 0.00041 -0.00838 0.01771 203 4PY -0.01385 -0.01216 -0.00997 0.01131 -0.01548 204 4PZ 0.00846 -0.00664 0.00116 -0.00986 -0.00610 205 5PX 0.00770 -0.02951 -0.01099 0.04093 -0.06007 206 5PY -0.00279 0.03430 0.03524 -0.07787 0.09164 207 5PZ 0.00104 0.04484 -0.01353 0.01990 0.02203 208 6PX -0.01596 -0.03012 0.04017 0.08840 -0.00515 209 6PY 0.05433 -0.08929 -0.05669 -0.04656 -0.04967 210 6PZ -0.03782 0.12411 -0.05666 -0.19602 0.05352 211 7D 0 0.00506 -0.00818 -0.01377 0.02687 -0.00321 212 7D+1 -0.07792 -0.01161 -0.00211 -0.02699 -0.01539 213 7D-1 0.01498 0.02097 -0.02050 0.03286 0.01589 214 7D+2 -0.06603 -0.01014 -0.01829 0.01345 0.01728 215 7D-2 0.04305 0.00249 0.00739 0.01904 -0.04186 216 8D 0 0.00119 -0.00287 -0.00352 0.00632 0.00061 217 8D+1 -0.02634 -0.00170 0.00081 -0.00741 -0.00328 218 8D-1 0.00457 0.00152 -0.00352 0.00522 0.00277 219 8D+2 -0.02184 -0.00446 -0.00305 0.00307 0.00352 220 8D-2 0.01452 0.00105 0.00167 0.00399 -0.00935 221 11 N 1S -0.00356 -0.00269 -0.00175 0.00084 0.00026 222 2S 0.00641 0.00646 0.00351 -0.00126 -0.00063 223 3S 0.00919 0.01560 0.00834 -0.00770 0.00037 224 4PX 0.00793 0.00030 0.00084 -0.00025 -0.00040 225 4PY 0.01225 -0.00078 -0.00111 0.00055 -0.00054 226 4PZ 0.01123 0.01189 0.00799 -0.00389 -0.00049 227 5PX -0.00250 -0.00041 -0.00108 -0.00568 0.00061 228 5PY 0.00072 -0.00304 -0.00356 -0.00161 0.00499 229 5PZ 0.00746 -0.00525 0.01434 -0.00295 -0.01077 230 12 C 1S -0.00145 0.00007 0.00020 0.00026 0.00074 231 2S 0.00454 0.00040 -0.00107 0.00064 -0.00115 232 3S 0.00501 -0.00137 0.00731 -0.01341 -0.01575 233 4PX -0.01490 0.00305 0.00089 -0.00058 -0.00024 234 4PY -0.01749 0.00442 0.00236 -0.00220 -0.00105 235 4PZ -0.02246 0.00097 -0.00026 -0.00123 -0.00237 236 5PX 0.00068 0.00602 -0.00771 -0.00430 0.00427 237 5PY -0.00425 0.00501 -0.00583 -0.00885 0.00149 238 5PZ 0.00000 0.00182 -0.00012 0.02428 0.00457 239 13 C 1S 0.00062 -0.00021 -0.00011 -0.00033 -0.00060 240 2S -0.00429 0.00070 -0.00093 -0.00025 0.00123 241 3S -0.00932 0.00101 0.01332 0.00759 0.00556 242 4PX -0.01937 -0.00427 -0.00250 0.00141 0.00056 243 4PY -0.00220 -0.00245 -0.00093 -0.00052 -0.00124 244 4PZ -0.00096 0.00167 0.00061 0.00071 0.00182 245 5PX -0.00338 -0.01240 -0.00360 -0.00388 -0.00582 246 5PY 0.00317 -0.00836 0.00198 -0.00210 -0.00636 247 5PZ 0.00043 -0.00748 -0.01648 -0.01609 -0.00230 248 14 C 1S -0.00269 -0.00037 -0.00029 -0.00007 -0.00026 249 2S 0.00473 0.00133 0.00108 -0.00107 0.00002 250 3S 0.00843 0.00406 -0.00257 0.01288 0.00917 251 4PX -0.00258 0.00047 -0.00001 0.00012 0.00025 252 4PY -0.01651 -0.00025 -0.00004 -0.00039 -0.00039 253 4PZ 0.02001 0.00176 0.00149 -0.00003 0.00135 254 5PX 0.00129 -0.00301 0.00670 0.00862 -0.00419 255 5PY -0.00294 -0.00195 0.00622 0.00267 -0.00500 256 5PZ -0.00021 0.00171 0.00152 0.01728 0.00196 257 15 H 1S -0.01488 -0.00042 -0.00038 -0.00020 -0.00060 258 2S -0.01358 -0.00809 -0.00190 0.00187 0.00089 259 16 C 1S -0.00214 -0.00021 -0.00012 0.00025 0.00033 260 2S 0.00294 0.00176 0.00148 -0.00030 -0.00020 261 3S -0.00006 -0.00506 -0.01262 -0.00527 -0.00550 262 4PX -0.01073 0.00022 -0.00016 -0.00012 -0.00028 263 4PY 0.00106 -0.00053 -0.00001 -0.00004 0.00040 264 4PZ 0.00039 0.00105 0.00088 -0.00121 -0.00128 265 5PX -0.00166 0.00367 -0.00033 0.00607 0.00117 266 5PY -0.00006 0.00321 0.00111 0.00750 0.00076 267 5PZ 0.00594 -0.00054 -0.00815 -0.01228 -0.00203 268 17 H 1S 0.00389 -0.00008 -0.00023 0.00043 0.00059 269 2S 0.00338 -0.00838 -0.00148 0.00241 -0.00243 270 18 C 1S -0.00090 -0.00034 -0.00021 0.00009 0.00009 271 2S 0.00081 0.00169 0.00028 -0.00025 0.00011 272 3S 0.00092 -0.00199 0.00596 -0.00027 -0.00519 273 4PX -0.00026 0.00055 0.00069 -0.00123 -0.00123 274 4PY -0.00042 -0.00080 -0.00111 0.00051 0.00011 275 4PZ -0.00041 0.00078 0.00045 -0.00011 -0.00006 276 5PX -0.00441 -0.00038 0.00339 0.00981 -0.00228 277 5PY -0.00345 -0.00104 0.00187 0.01065 -0.00124 278 5PZ -0.00177 -0.00181 0.00185 -0.00189 0.00032 279 19 H 1S -0.00838 -0.00083 -0.00037 0.00009 -0.00004 280 2S -0.00806 -0.00187 -0.00482 0.00009 0.00231 281 20 H 1S 0.00360 -0.00070 -0.00035 0.00028 0.00012 282 2S 0.00253 -0.00029 -0.00157 0.00210 0.00110 283 21 H 1S 0.00188 -0.00005 -0.00004 0.00005 0.00008 284 2S 0.00135 -0.00217 -0.00007 -0.00100 0.00093 61 62 63 64 65 61 7D-2 1.49848 62 8D 0 -0.00061 0.16375 63 8D+1 -0.00113 -0.00096 0.16344 64 8D-1 -0.00012 0.00072 -0.00120 0.16193 65 8D+2 -0.00173 0.00022 0.00065 -0.00014 0.16324 66 8D-2 0.49585 0.00040 -0.00059 0.00028 -0.00064 67 4 Cu 1S 0.00265 0.00056 0.00029 -0.00017 -0.00036 68 2S 0.01745 0.01213 0.00335 -0.00394 -0.00689 69 3S 0.17997 -0.02377 0.00523 -0.01570 -0.01293 70 4PX 0.00067 0.00020 -0.00055 0.00021 -0.00129 71 4PY -0.00444 -0.00048 -0.00043 -0.00071 -0.00201 72 4PZ -0.00062 0.00089 -0.00141 0.00108 -0.00072 73 5PX 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4PY 0.01625 -0.00046 0.00003 -0.00097 0.00043 94 4PZ -0.00085 -0.00216 0.00514 0.00053 0.00143 95 5PX 0.00865 -0.02338 -0.02110 -0.00032 0.04833 96 5PY -0.07432 0.00507 0.00586 0.00084 0.00554 97 5PZ 0.02567 0.01217 -0.01005 -0.00169 -0.00761 98 6PX 0.02069 -0.00137 -0.01061 -0.02493 -0.02432 99 6PY -0.02024 -0.00874 0.00497 0.02824 0.02377 100 6PZ 0.04960 -0.00658 0.03977 0.04590 0.00288 101 7D 0 -0.00534 -0.00357 -0.00746 0.00170 0.00275 102 7D+1 0.00195 0.00102 0.00656 -0.00096 0.00434 103 7D-1 -0.01442 0.00151 -0.00426 -0.00476 -0.00070 104 7D+2 0.01439 0.00364 0.00470 -0.00011 -0.00851 105 7D-2 0.05679 0.00408 0.00152 -0.00172 0.00279 106 8D 0 -0.00337 -0.00100 -0.00213 0.00070 0.00072 107 8D+1 0.00110 0.00231 -0.00108 -0.00021 0.00055 108 8D-1 -0.00292 0.00052 -0.00185 -0.00128 -0.00025 109 8D+2 0.00392 0.00129 0.00072 0.00032 -0.00168 110 8D-2 0.01099 0.00149 0.00080 -0.00007 0.00119 111 6 Cu 1S 0.00083 -0.00001 0.00050 0.00104 -0.00033 112 2S 0.02258 0.00480 0.01336 0.01212 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0.00036 -0.00005 0.00004 0.00013 0.00024 231 2S -0.00003 0.00024 -0.00036 0.00008 -0.00039 232 3S -0.00412 -0.00081 0.00267 -0.00454 -0.00520 233 4PX -0.00073 0.00063 0.00040 0.00004 -0.00007 234 4PY -0.00025 0.00132 0.00078 -0.00073 -0.00034 235 4PZ -0.00133 0.00014 0.00002 -0.00001 -0.00057 236 5PX -0.00647 0.00188 -0.00256 -0.00155 0.00147 237 5PY -0.00587 0.00161 -0.00188 -0.00312 0.00058 238 5PZ 0.00587 0.00098 -0.00031 0.00833 0.00146 239 13 C 1S -0.00027 -0.00011 -0.00004 -0.00008 -0.00020 240 2S 0.00023 0.00036 -0.00024 -0.00004 0.00039 241 3S 0.00860 0.00009 0.00473 0.00235 0.00187 242 4PX 0.00000 -0.00125 -0.00084 0.00063 0.00013 243 4PY 0.00026 -0.00033 -0.00029 -0.00013 -0.00047 244 4PZ 0.00064 0.00028 -0.00020 -0.00012 0.00040 245 5PX 0.00259 -0.00412 -0.00149 -0.00126 -0.00210 246 5PY 0.00270 -0.00272 0.00050 -0.00074 -0.00219 247 5PZ -0.00889 -0.00222 -0.00617 -0.00528 -0.00106 248 14 C 1S -0.00017 -0.00018 -0.00010 0.00006 -0.00009 249 2S -0.00034 0.00046 0.00042 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0.00355 0.02137 -0.04491 0.00039 72 4PZ -0.00033 0.00143 0.00876 -0.03864 0.00099 73 5PX 0.01616 0.00522 0.04489 0.14569 0.04715 74 5PY -0.00719 -0.00118 -0.03773 -0.07457 -0.00776 75 5PZ 0.00349 -0.00137 -0.01496 -0.02887 -0.00759 76 6PX -0.00551 -0.00337 -0.00674 -0.03274 -0.00385 77 6PY -0.01222 -0.00680 0.01525 -0.09414 -0.01734 78 6PZ -0.02481 -0.01315 0.01585 -0.16986 -0.01206 79 7D 0 -0.00479 -0.00012 -0.02339 -0.24316 0.00273 80 7D+1 -0.00031 -0.00026 -0.00614 -0.02212 -0.00037 81 7D-1 0.00068 -0.00091 0.00633 0.00328 -0.00131 82 7D+2 0.00298 0.00016 0.00469 0.00110 0.00099 83 7D-2 -0.00812 0.00073 0.00488 0.03095 -0.00104 84 8D 0 -0.00224 -0.00030 -0.00748 -0.08185 0.00046 85 8D+1 -0.00015 -0.00034 -0.00199 -0.00815 -0.00119 86 8D-1 0.00004 -0.00039 0.00107 -0.00188 -0.00030 87 8D+2 0.00163 0.00041 0.00236 0.00344 0.00167 88 8D-2 -0.00384 0.00034 -0.00263 0.00694 -0.00142 89 5 Cu 1S 0.00036 -0.00349 -0.00733 -0.00218 -0.00241 90 2S -0.00050 -0.00790 0.13677 -0.00975 -0.00914 91 3S -0.04372 -0.00420 -0.06611 -0.14978 -0.02705 92 4PX 0.00111 0.00075 0.01781 -0.00471 0.00100 93 4PY 0.00686 -0.00382 -0.03095 -0.03294 0.00150 94 4PZ -0.00004 0.00082 0.00062 0.01517 0.00105 95 5PX 0.00259 0.00014 -0.04624 -0.01507 -0.00236 96 5PY -0.02504 -0.00277 0.03201 -0.04034 -0.01249 97 5PZ 0.00930 0.00039 0.00605 -0.01735 -0.00192 98 6PX 0.00781 0.00101 -0.01088 0.04075 0.00384 99 6PY -0.00765 -0.00373 -0.03791 -0.07624 -0.00373 100 6PZ 0.01589 -0.00046 -0.00027 0.01807 0.00712 101 7D 0 -0.00324 -0.00014 -0.04837 -0.20529 0.00474 102 7D+1 0.00193 -0.00136 -0.02270 -0.08958 -0.00067 103 7D-1 -0.00357 0.00080 -0.00099 -0.02888 0.00054 104 7D+2 0.00062 0.00335 -0.00110 -0.17808 0.02129 105 7D-2 0.00997 -0.00178 -0.05474 -0.32430 -0.00006 106 8D 0 -0.00162 -0.00040 -0.01625 -0.07097 0.00076 107 8D+1 0.00083 -0.00026 -0.00852 -0.03139 0.00025 108 8D-1 -0.00050 0.00020 0.00027 -0.00954 -0.00002 109 8D+2 -0.00007 0.00073 0.00078 -0.06044 0.00616 110 8D-2 0.00073 -0.00095 -0.01795 -0.10903 -0.00142 111 6 Cu 1S 0.00027 0.00107 0.00169 -0.00013 0.00089 112 2S 0.00621 0.00127 -0.04192 0.05968 0.00805 113 3S -0.02240 -0.00072 0.05068 -0.03970 0.00895 114 4PX -0.00015 -0.00107 0.01368 -0.01391 0.00063 115 4PY 0.00323 0.00148 0.00293 0.01819 0.00011 116 4PZ -0.00311 0.00091 -0.00309 0.00553 0.00017 117 5PX 0.00835 -0.00031 -0.03758 0.00570 -0.00217 118 5PY -0.01462 0.00111 0.00044 -0.00852 0.00242 119 5PZ 0.02262 0.00074 0.01637 0.02187 0.00027 120 6PX 0.00688 0.00313 -0.01720 0.00807 -0.01302 121 6PY -0.00888 0.00179 0.02947 0.01608 0.00271 122 6PZ -0.00410 -0.00081 -0.02088 0.00347 -0.01150 123 7D 0 -0.00462 -0.00030 -0.00442 -0.00950 -0.00077 124 7D+1 -0.00161 0.00229 0.01829 0.00779 0.00138 125 7D-1 0.00230 -0.00155 -0.01104 -0.04562 0.00049 126 7D+2 -0.00375 0.00039 0.01223 -0.01128 0.00062 127 7D-2 -0.00145 0.00167 0.03845 0.04977 0.00355 128 8D 0 -0.00038 -0.00020 -0.00056 -0.00219 -0.00019 129 8D+1 0.00014 0.00063 0.00635 0.00559 0.00049 130 8D-1 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5PY -0.00092 -0.00050 -0.00321 -0.00151 -0.00001 229 5PZ 0.00499 0.00094 0.00794 0.00887 -0.00085 230 12 C 1S 0.00010 0.00005 -0.00062 -0.00331 -0.00010 231 2S 0.00004 -0.00013 0.00164 0.00100 0.00020 232 3S -0.00140 0.00049 0.01111 0.00307 0.00107 233 4PX -0.00015 -0.00010 0.00739 0.00801 0.00020 234 4PY -0.00017 0.00041 -0.00194 -0.00341 -0.00010 235 4PZ -0.00021 0.00016 0.00183 0.01052 0.00026 236 5PX -0.00238 -0.00093 0.00416 -0.00812 0.00029 237 5PY -0.00229 -0.00075 0.00003 -0.01579 0.00049 238 5PZ 0.00254 0.00080 -0.00672 0.01372 -0.00016 239 13 C 1S -0.00009 0.00016 0.00074 -0.00499 0.00010 240 2S 0.00012 -0.00016 -0.00100 0.00416 -0.00006 241 3S 0.00279 0.00048 -0.00128 0.00444 -0.00277 242 4PX 0.00003 -0.00024 0.00164 -0.01556 0.00015 243 4PY 0.00011 0.00009 -0.00635 0.02938 0.00000 244 4PZ 0.00011 -0.00029 -0.00270 -0.01048 -0.00030 245 5PX 0.00114 0.00060 -0.00165 -0.00190 0.00054 246 5PY 0.00106 0.00022 -0.00336 0.01397 0.00012 247 5PZ -0.00272 -0.00052 -0.01045 -0.00040 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0.03308 0.00319 -0.00683 0.05337 75 5PZ 0.00192 0.01305 0.00332 -0.00431 0.13146 76 6PX -0.01103 0.00038 -0.00326 0.00957 0.00231 77 6PY -0.02789 0.01661 -0.01505 0.01013 -0.00297 78 6PZ 0.02225 -0.05319 -0.02055 0.02243 0.02032 79 7D 0 -0.00049 0.00208 -0.00130 -0.00432 0.01226 80 7D+1 -0.00117 0.00748 0.00668 0.02451 -0.10254 81 7D-1 0.00020 -0.00251 0.02921 0.03563 0.07001 82 7D+2 0.00023 0.00162 -0.06347 -0.05659 -0.02883 83 7D-2 -0.00075 -0.00158 0.01839 -0.06588 0.03210 84 8D 0 0.00020 0.00010 -0.00118 -0.00109 0.00449 85 8D+1 -0.00015 0.00266 0.00197 0.00841 -0.03252 86 8D-1 -0.00009 -0.00088 0.00929 0.01215 0.02314 87 8D+2 -0.00021 0.00007 -0.01920 -0.01884 -0.00959 88 8D-2 0.00038 -0.00026 0.00456 -0.01997 0.01083 89 5 Cu 1S 0.00295 0.00033 -0.00144 0.00262 0.00038 90 2S 0.02739 0.00584 -0.00457 -0.05440 -0.02064 91 3S 0.02339 0.01004 -0.03583 0.03642 -0.01490 92 4PX -0.00152 0.00024 -0.00701 0.00098 0.00073 93 4PY 0.00230 0.00141 -0.00828 0.00919 -0.00189 94 4PZ 0.00104 0.00525 -0.00096 -0.00491 -0.01399 95 5PX -0.00334 0.00071 0.00798 0.00185 -0.00069 96 5PY -0.00203 -0.00358 -0.00121 0.01368 0.01171 97 5PZ -0.00506 -0.01688 0.00706 0.00108 0.03391 98 6PX 0.00780 -0.00913 0.01641 -0.00191 0.02221 99 6PY 0.01183 0.01574 -0.01402 0.02792 -0.02269 100 6PZ 0.01420 0.02179 0.01433 0.00792 -0.01634 101 7D 0 -0.01812 0.00272 -0.01878 0.07542 -0.00444 102 7D+1 0.00156 0.00827 -0.00624 0.00432 -0.00842 103 7D-1 -0.00548 -0.00867 -0.01654 0.00264 0.00413 104 7D+2 -0.01417 0.00052 -0.08685 0.04764 0.01413 105 7D-2 -0.02321 0.00309 -0.05287 0.10408 -0.02565 106 8D 0 -0.00238 0.00037 -0.00647 0.02579 -0.00094 107 8D+1 -0.00049 0.00303 -0.00241 0.00161 -0.00270 108 8D-1 -0.00114 -0.00384 -0.00529 0.00018 0.00105 109 8D+2 0.00050 0.00011 -0.02872 0.01624 0.00446 110 8D-2 -0.00402 0.00079 -0.01791 0.03503 -0.00864 111 6 Cu 1S -0.00139 -0.00130 0.00101 -0.00058 -0.00005 112 2S 0.00983 -0.00231 -0.01389 -0.03054 -0.00257 113 3S -0.01982 -0.00434 -0.00955 0.01498 -0.01438 114 4PX 0.00092 0.00213 -0.00442 0.00328 -0.00193 115 4PY 0.00038 -0.00036 0.00365 -0.00653 -0.00212 116 4PZ -0.00181 -0.00395 0.00087 0.00264 0.01217 117 5PX 0.00184 -0.00329 0.01291 0.00574 0.01558 118 5PY -0.00704 -0.00123 -0.00493 0.01418 -0.00310 119 5PZ 0.00131 0.01088 0.00183 -0.01401 -0.03490 120 6PX -0.00807 -0.00497 0.00579 -0.00294 0.00121 121 6PY -0.01245 -0.00713 0.00425 -0.00543 0.00234 122 6PZ 0.00717 0.00488 0.00883 0.00890 -0.04807 123 7D 0 -0.00479 0.00228 0.00559 0.00854 0.00373 124 7D+1 -0.00255 -0.00194 -0.00958 0.00549 0.00305 125 7D-1 0.00188 -0.00121 -0.01010 0.01796 0.01766 126 7D+2 -0.00220 0.00068 -0.00363 0.00316 -0.01351 127 7D-2 -0.00102 0.00318 -0.01607 0.00144 0.00318 128 8D 0 -0.00182 0.00107 0.00216 0.00242 0.00086 129 8D+1 -0.00010 -0.00027 -0.00270 0.00137 0.00069 130 8D-1 -0.00012 -0.00048 -0.00378 0.00660 0.00582 131 8D+2 -0.00122 0.00045 -0.00104 0.00130 -0.00459 132 8D-2 0.00022 0.00140 -0.00510 0.00046 0.00105 133 7 Cu 1S 0.00123 0.00255 0.00147 -0.00020 0.00054 134 2S 0.01058 0.03315 -0.00961 -0.02438 -0.08502 135 3S 0.03546 0.01002 -0.01649 0.01429 0.08659 136 4PX 0.00031 0.00010 -0.00398 -0.00069 -0.00468 137 4PY 0.00226 -0.00161 -0.00062 -0.00505 0.01204 138 4PZ -0.00054 -0.00164 0.00019 0.00758 0.02112 139 5PX -0.00055 -0.00840 0.01300 0.00264 0.01842 140 5PY -0.00696 0.00831 -0.00022 0.01445 -0.00863 141 5PZ 0.00871 0.01504 -0.00015 -0.00211 -0.01347 142 6PX -0.00251 0.00275 0.01768 -0.01261 0.00904 143 6PY 0.01478 -0.00196 -0.03346 0.01790 0.01104 144 6PZ 0.01711 0.01562 -0.04970 0.03843 0.06132 145 7D 0 0.01930 0.01908 0.05879 -0.04763 -0.06803 146 7D+1 -0.00768 -0.01482 0.03218 0.02494 0.05827 147 7D-1 -0.00111 0.02648 0.02914 -0.02470 -0.09834 148 7D+2 0.00811 -0.00217 -0.02067 -0.01676 -0.00042 149 7D-2 0.00530 -0.00967 0.00760 -0.02674 0.06301 150 8D 0 0.00421 0.00143 0.01905 -0.01552 -0.02244 151 8D+1 -0.00173 -0.00310 0.01061 0.00819 0.01934 152 8D-1 -0.00274 0.00517 0.00957 -0.00879 -0.03327 153 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8 Cu 1S -0.00465 0.00071 0.00219 -0.00106 -0.00014 156 2S -0.02957 0.00369 -0.00957 0.00697 -0.00618 157 3S -0.01399 0.00606 0.02180 -0.01113 -0.00826 158 4PX -0.01619 0.00256 -0.00029 0.00175 -0.00603 159 4PY -0.01047 -0.00001 -0.00122 0.00167 -0.00177 160 4PZ 0.01918 0.00044 0.00152 0.00082 0.00051 161 5PX 0.00787 -0.00731 -0.00136 -0.00415 0.02246 162 5PY 0.02925 -0.00148 -0.00209 -0.00111 0.00475 163 5PZ -0.03322 0.00010 0.00035 -0.00330 0.00076 164 6PX 0.03691 0.01468 0.00034 -0.00362 0.00452 165 6PY -0.03676 -0.00109 -0.00221 0.00235 0.00046 166 6PZ -0.01987 -0.00762 0.00521 0.00106 -0.00769 167 7D 0 0.00934 -0.00179 0.00332 0.00398 -0.00146 168 7D+1 0.01454 0.00254 -0.00042 -0.00049 -0.00754 169 7D-1 0.11917 -0.00211 0.00330 -0.00337 0.00499 170 7D+2 0.15399 0.00057 0.00363 0.00096 0.00055 171 7D-2 -0.00533 -0.00391 -0.00213 -0.00178 0.02649 172 8D 0 0.00338 -0.00017 0.00173 0.00153 -0.00123 173 8D+1 0.00514 0.00117 -0.00020 -0.00019 -0.00190 174 8D-1 0.04230 -0.00098 0.00094 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0.19063 0.07507 105 7D-2 -0.00088 -0.03334 -0.05469 0.05256 -0.01797 106 8D 0 0.00680 0.01722 -0.00074 0.02022 0.04851 107 8D+1 -0.00590 -0.00465 0.03106 -0.02940 -0.06223 108 8D-1 -0.00213 -0.01953 -0.01410 -0.01762 -0.03980 109 8D+2 0.02319 0.00325 -0.05364 0.06428 0.02591 110 8D-2 0.00102 -0.01095 -0.01782 0.01746 -0.00531 111 6 Cu 1S 0.00094 0.00323 -0.00133 0.00380 0.00914 112 2S -0.03299 -0.04638 -0.01680 -0.03003 0.02397 113 3S 0.02858 0.02106 -0.07046 0.02720 0.16182 114 4PX 0.00244 -0.00559 0.01249 -0.00202 -0.00836 115 4PY -0.00453 0.00828 0.00291 0.00593 0.01423 116 4PZ 0.01071 0.01770 0.00697 -0.01097 0.00519 117 5PX 0.00213 0.00404 0.00186 0.00511 0.00100 118 5PY 0.01613 -0.00078 -0.01635 0.01046 0.03029 119 5PZ -0.01826 -0.00718 -0.02488 -0.00182 0.03261 120 6PX 0.00459 0.00763 0.02211 -0.04010 -0.05942 121 6PY 0.01473 0.00662 0.01107 -0.04886 -0.05154 122 6PZ -0.03718 0.00143 -0.04943 0.13715 0.16269 123 7D 0 -0.03787 -0.08665 -0.03088 0.08045 0.02297 124 7D+1 0.04770 0.10459 -0.00113 0.01118 0.06208 125 7D-1 0.05517 -0.05444 -0.00373 -0.03769 0.03992 126 7D+2 -0.01765 -0.03176 -0.04051 -0.00924 0.00395 127 7D-2 -0.01201 0.01376 0.02586 -0.04187 -0.09654 128 8D 0 -0.01262 -0.02883 -0.01037 0.02647 0.00812 129 8D+1 0.01517 0.03446 -0.00071 0.00443 0.02273 130 8D-1 0.01880 -0.01823 -0.00203 -0.01165 0.01485 131 8D+2 -0.00608 -0.01012 -0.01336 -0.00222 0.00022 132 8D-2 -0.00336 0.00436 0.00833 -0.01414 -0.03277 133 7 Cu 1S -0.00139 0.00328 0.00158 0.00080 0.00450 134 2S -0.00174 -0.06081 -0.01519 -0.02495 -0.01341 135 3S -0.00828 0.05178 0.03086 -0.00172 0.04383 136 4PX -0.00755 0.00399 0.00385 -0.01382 0.00034 137 4PY -0.00039 -0.00197 0.00493 0.00376 0.00790 138 4PZ -0.00548 0.01486 -0.01678 0.01617 0.00829 139 5PX 0.00905 0.01367 0.01847 -0.00836 -0.00385 140 5PY 0.01259 -0.00738 -0.00300 0.00475 -0.01807 141 5PZ -0.01725 -0.00454 -0.00272 -0.00301 0.02144 142 6PX -0.00810 0.00289 -0.02169 0.01430 0.02182 143 6PY 0.02637 -0.00888 -0.00105 -0.00940 -0.00939 144 6PZ 0.00832 0.04433 0.04089 -0.01435 -0.03667 145 7D 0 0.06346 -0.06847 0.02538 0.00231 -0.04757 146 7D+1 0.02300 -0.02356 -0.03319 0.03575 0.09711 147 7D-1 -0.05231 0.09412 -0.01998 0.00570 0.02060 148 7D+2 0.00109 0.03039 0.04915 -0.09931 -0.11731 149 7D-2 -0.03042 0.00537 0.02596 -0.01924 -0.07689 150 8D 0 0.02023 -0.02261 0.00890 0.00082 -0.01555 151 8D+1 0.00731 -0.00777 -0.01100 0.01284 0.03478 152 8D-1 -0.01761 0.03051 -0.00729 0.00304 0.00885 153 8D+2 0.00062 0.01024 0.01691 -0.03301 -0.03842 154 8D-2 -0.00996 0.00183 0.00906 -0.00737 -0.02710 155 8 Cu 1S -0.00192 0.00082 -0.00211 0.00407 0.00351 156 2S 0.01051 -0.01966 -0.01530 0.03552 -0.01871 157 3S -0.01579 -0.00510 -0.04459 0.03910 -0.04767 158 4PX -0.00108 -0.00339 -0.00178 -0.00745 -0.00368 159 4PY -0.00309 -0.00251 -0.00236 -0.01222 -0.00698 160 4PZ 0.00181 -0.00285 0.00097 0.00353 -0.00066 161 5PX 0.00554 0.01228 0.01103 0.00213 -0.00616 162 5PY 0.01907 0.00414 0.01188 -0.00975 0.00368 163 5PZ -0.00273 0.01541 -0.00753 0.00419 -0.00037 164 6PX 0.00343 -0.00846 -0.02236 0.01471 0.00000 165 6PY -0.01283 -0.00505 0.00958 -0.00738 0.01162 166 6PZ 0.00213 -0.00833 0.00259 -0.02085 0.02209 167 7D 0 -0.01386 -0.02508 0.02696 -0.02529 0.00778 168 7D+1 0.00986 -0.00573 -0.01815 0.03156 0.01596 169 7D-1 0.02818 0.01318 0.02808 -0.06766 -0.10835 170 7D+2 0.03479 -0.02454 -0.05337 0.05951 0.01832 171 7D-2 0.00647 0.00396 -0.00657 0.03204 0.06267 172 8D 0 -0.00431 -0.00806 0.00985 -0.00913 0.00179 173 8D+1 0.00331 -0.00213 -0.00646 0.01099 0.00594 174 8D-1 0.01032 0.00434 0.01022 -0.02389 -0.03773 175 8D+2 0.01255 -0.00760 -0.01780 0.01920 0.00613 176 8D-2 0.00175 0.00134 -0.00247 0.01109 0.02154 177 9 Cu 1S -0.00054 0.00515 0.00225 -0.00222 -0.00097 178 2S 0.00445 0.00662 0.03271 -0.02726 -0.07403 179 3S 0.01447 0.05945 0.07031 -0.09416 -0.11938 180 4PX 0.00293 -0.00428 0.00702 0.00629 0.01907 181 4PY -0.00010 -0.00218 -0.01405 0.01390 0.01103 182 4PZ 0.00030 0.00927 0.01932 -0.00132 0.00273 183 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279 19 H 1S 0.00306 -0.02531 0.00164 0.00017 0.00032 280 2S 0.00239 -0.02591 -0.00215 -0.00290 0.00741 281 20 H 1S -0.00563 0.02485 0.00161 0.00015 0.00048 282 2S -0.00678 0.02903 0.00101 0.00402 0.00534 283 21 H 1S 0.00055 -0.00722 -0.00035 0.00006 0.00070 284 2S -0.00111 -0.00836 0.00389 -0.00009 0.00653 126 127 128 129 130 126 7D+2 1.50698 127 7D-2 -0.00014 1.49443 128 8D 0 0.00101 0.00066 0.15867 129 8D+1 -0.00095 0.00188 0.00046 0.15858 130 8D-1 -0.00076 0.00012 0.00129 0.00028 0.16109 131 8D+2 0.49402 0.00060 0.00135 -0.00013 -0.00071 132 8D-2 0.00070 0.49013 0.00052 0.00039 0.00035 133 7 Cu 1S 0.00240 -0.00063 0.00003 0.00072 0.00005 134 2S -0.00045 -0.05252 -0.01394 0.00805 0.00225 135 3S -0.07230 -0.31821 -0.04895 0.01204 0.01256 136 4PX 0.01891 0.01855 0.00210 0.00051 -0.00135 137 4PY 0.00124 -0.03149 -0.00353 0.00007 0.00145 138 4PZ 0.00153 -0.00456 0.00074 0.00473 -0.00427 139 5PX -0.05529 -0.11797 -0.01315 -0.00551 0.00685 140 5PY -0.03432 0.11578 0.02683 -0.00295 0.00400 141 5PZ -0.03024 0.02153 0.00393 -0.00637 0.00376 142 6PX 0.05298 0.06188 -0.00031 -0.00598 0.01413 143 6PY -0.02686 -0.07284 -0.00675 0.00496 0.01099 144 6PZ -0.02874 -0.20336 0.00077 0.01689 -0.01236 145 7D 0 -0.00553 -0.01328 -0.00862 -0.00040 0.00168 146 7D+1 0.00201 0.00647 0.00216 0.00141 -0.00751 147 7D-1 -0.00464 -0.00258 -0.00133 -0.00841 0.00575 148 7D+2 0.05035 -0.02905 0.00328 0.00070 0.00016 149 7D-2 -0.02688 -0.02854 -0.00515 0.00038 0.00086 150 8D 0 -0.00238 -0.00281 -0.00284 0.00006 0.00100 151 8D+1 -0.00053 0.00248 0.00121 0.00001 -0.00143 152 8D-1 -0.00211 -0.00074 -0.00025 -0.00083 0.00095 153 8D+2 0.00828 -0.01037 0.00112 0.00004 0.00026 154 8D-2 -0.00505 -0.00603 -0.00169 0.00002 0.00027 155 8 Cu 1S 0.00392 0.00061 0.00073 0.00022 -0.00026 156 2S 0.02257 0.00029 0.01488 0.00079 -0.00524 157 3S 0.16834 0.02964 -0.00051 -0.00784 -0.02035 158 4PX -0.00053 0.00815 0.00019 0.00108 -0.00041 159 4PY -0.00344 0.00016 -0.00007 -0.00010 -0.00040 160 4PZ -0.00195 -0.00047 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0.08458 -0.41351 -0.07166 265 5PX 0.00331 0.01843 -0.08238 -0.02857 -0.00952 266 5PY 0.01369 -0.07991 0.04510 -0.00166 -0.04206 267 5PZ -0.05343 -0.03763 -0.00828 0.00023 -0.00045 268 17 H 1S 0.09834 -0.17768 -0.19300 0.16768 -0.05170 269 2S -0.00221 -0.10947 -0.12284 0.12849 -0.02071 270 18 C 1S 0.01860 0.00211 0.00568 -0.01859 -0.00995 271 2S -0.03279 -0.00495 -0.01425 0.04759 0.01244 272 3S -0.03387 -0.02844 -0.03329 0.03806 0.01318 273 4PX -0.04848 0.01532 0.01072 -0.02844 -0.04130 274 4PY -0.02770 0.00391 0.02048 -0.03631 -0.03076 275 4PZ -0.07729 0.00405 -0.00733 0.06301 0.02761 276 5PX 0.03013 0.01036 0.02731 -0.05483 -0.01036 277 5PY 0.02485 0.01833 0.01579 -0.04726 -0.00227 278 5PZ 0.01162 -0.00634 -0.00403 -0.01840 0.00072 279 19 H 1S 0.01411 0.00043 0.00117 -0.00340 -0.00837 280 2S 0.03299 0.03139 0.02610 0.01190 0.00501 281 20 H 1S -0.03785 0.01891 0.00928 0.03721 0.01517 282 2S -0.04443 0.00494 -0.00782 0.06199 -0.00594 283 21 H 1S 0.02981 -0.00468 0.00431 -0.04152 -0.00861 284 2S 0.03870 -0.00742 0.00943 -0.07791 -0.00883 246 247 248 249 250 246 5PY 0.05337 247 5PZ 0.01893 0.05486 248 14 C 1S -0.00128 -0.01814 2.07864 249 2S -0.00206 0.02556 -0.14824 0.37335 250 3S -0.00135 0.01749 -0.18208 0.28662 0.26365 251 4PX 0.04880 0.01478 -0.00231 0.00977 -0.01555 252 4PY -0.05352 -0.00997 -0.00217 0.01040 -0.01826 253 4PZ 0.02568 0.02322 0.00068 -0.00826 0.02569 254 5PX 0.00630 -0.00702 -0.01408 0.04138 0.03688 255 5PY -0.03345 -0.01527 -0.01675 0.04627 0.03826 256 5PZ 0.00034 0.00545 0.02050 -0.04578 -0.02482 257 15 H 1S 0.00411 0.02792 0.01332 -0.03095 -0.05790 258 2S 0.00395 0.02248 0.01371 -0.02314 -0.04522 259 16 C 1S -0.00488 -0.01206 -0.00341 0.00738 0.00861 260 2S 0.01828 0.00399 0.00737 -0.01624 -0.02006 261 3S 0.02238 0.02936 0.00859 -0.02009 -0.01825 262 4PX -0.04459 0.02120 0.01345 -0.03319 -0.05032 263 4PY 0.07181 0.04563 0.01264 -0.03139 -0.03801 264 4PZ -0.03813 -0.02232 -0.00300 0.00771 -0.02962 265 5PX -0.03806 -0.02034 0.00224 -0.00265 -0.00097 266 5PY 0.00234 -0.01247 0.00864 -0.01165 -0.01044 267 5PZ 0.00605 0.01093 -0.03262 0.04508 0.04841 268 17 H 1S -0.04821 0.00983 0.00002 0.00070 0.01368 269 2S -0.01816 0.00128 0.00233 -0.00699 0.01319 270 18 C 1S -0.00630 -0.01184 0.01884 -0.03620 -0.01863 271 2S 0.00767 0.01536 -0.03616 0.06555 0.04514 272 3S 0.00762 0.01932 -0.01621 0.04261 0.03463 273 4PX -0.02118 -0.01552 -0.06563 0.13608 0.10739 274 4PY -0.03550 -0.02545 -0.04846 0.10096 0.07660 275 4PZ 0.01326 0.04083 -0.05008 0.10206 0.09337 276 5PX -0.00157 -0.00444 0.02662 -0.03448 -0.03552 277 5PY -0.00926 -0.00729 0.02424 -0.03495 -0.03485 278 5PZ -0.00235 0.00496 -0.00234 0.02115 0.01238 279 19 H 1S -0.00879 0.00432 -0.06598 0.14102 0.08711 280 2S 0.00255 0.00859 -0.00096 0.00758 -0.01665 281 20 H 1S 0.01592 -0.01000 -0.00732 0.01754 0.02934 282 2S -0.00103 -0.01796 -0.01402 0.02839 0.03821 283 21 H 1S -0.00447 -0.01530 0.01171 -0.02823 -0.03065 284 2S -0.00522 -0.01232 0.01241 -0.02054 -0.02290 251 252 253 254 255 251 4PX 0.54335 252 4PY 0.04761 0.53703 253 4PZ -0.00285 -0.01793 0.56579 254 5PX 0.09778 -0.05428 -0.07490 0.05555 255 5PY -0.06340 0.12615 -0.03494 -0.00686 0.05857 256 5PZ -0.03249 0.00503 0.01784 -0.00646 0.00003 257 15 H 1S -0.02349 -0.01104 -0.04834 -0.02655 -0.02235 258 2S -0.03521 -0.00981 -0.10964 -0.01044 -0.00958 259 16 C 1S -0.01408 -0.01184 -0.00351 -0.00791 -0.00042 260 2S 0.03482 0.02917 0.00915 0.01032 0.00002 261 3S 0.04467 0.04685 -0.02889 0.00969 -0.00108 262 4PX 0.03189 0.04244 0.01663 -0.00249 0.00870 263 4PY 0.04739 0.02160 0.00679 0.01172 -0.02389 264 4PZ -0.00743 -0.01472 0.01979 0.04179 0.02637 265 5PX -0.01980 0.01370 -0.03320 0.00598 0.01913 266 5PY 0.01580 -0.00277 -0.04036 0.01890 0.00181 267 5PZ -0.04980 -0.05552 0.02510 0.00087 -0.00249 268 17 H 1S -0.00337 -0.00165 -0.00631 0.01280 0.01301 269 2S -0.00573 -0.00598 0.00089 0.00519 0.00669 270 18 C 1S 0.06595 0.04913 0.04862 -0.00739 -0.00182 271 2S -0.13589 -0.10040 -0.10316 -0.00190 -0.00976 272 3S -0.11232 -0.08609 -0.07675 0.00264 -0.00540 273 4PX -0.06321 -0.30128 -0.19431 0.06440 -0.02637 274 4PY -0.30335 0.06504 -0.08933 -0.03841 0.07604 275 4PZ -0.18383 -0.08020 -0.09501 0.00998 0.02667 276 5PX 0.04917 -0.03387 -0.06530 0.02259 -0.01242 277 5PY -0.05063 0.06732 -0.04021 -0.01123 0.02112 278 5PZ 0.01089 0.02685 0.01568 0.00316 0.01199 279 19 H 1S 0.18810 0.19723 -0.14143 0.04713 0.04791 280 2S 0.14472 0.14661 -0.08284 0.01566 0.01512 281 20 H 1S -0.02835 -0.02110 -0.02077 -0.01059 -0.00462 282 2S -0.06284 -0.04714 -0.04323 -0.00470 0.00214 283 21 H 1S 0.01995 0.00885 0.04440 -0.01222 -0.01307 284 2S 0.05331 0.02923 0.08869 -0.00694 -0.00591 256 257 258 259 260 256 5PZ 0.03974 257 15 H 1S -0.00605 0.21188 258 2S 0.00086 0.11825 0.09241 259 16 C 1S -0.03249 0.00000 0.00232 2.07863 260 2S 0.04466 0.00061 -0.00705 -0.14824 0.37338 261 3S 0.04920 0.01451 0.01330 -0.18202 0.28656 262 4PX 0.06072 0.00210 0.00607 0.00239 -0.01129 263 4PY 0.04271 0.00316 0.00553 0.00200 -0.00836 264 4PZ 0.02691 -0.00619 0.00145 0.00078 -0.00856 265 5PX 0.00325 -0.01339 -0.00640 0.01802 -0.05013 266 5PY -0.00031 -0.01015 -0.00307 0.01182 -0.03522 267 5PZ -0.00071 -0.00854 -0.01173 0.02080 -0.04689 268 17 H 1S -0.00720 -0.00702 -0.01727 0.01332 -0.03107 269 2S -0.01028 -0.01709 -0.02185 0.01380 -0.02338 270 18 C 1S -0.02413 -0.00741 -0.01072 0.01884 -0.03620 271 2S 0.04069 0.01802 0.02279 -0.03618 0.06554 272 3S 0.03630 0.01960 0.02092 -0.01622 0.04250 273 4PX -0.04890 0.02713 0.04886 0.05680 -0.11818 274 4PY -0.02636 0.02006 0.03481 0.06051 -0.12530 275 4PZ 0.01910 0.02078 0.04056 -0.04772 0.09709 276 5PX 0.01082 0.01334 0.02029 -0.02677 0.03758 277 5PY 0.01873 0.01039 0.01687 -0.02330 0.02920 278 5PZ -0.01173 0.00699 0.00400 -0.00331 0.02254 279 19 H 1S -0.02825 -0.02285 -0.00336 -0.00733 0.01748 280 2S -0.00473 -0.00045 0.00892 -0.01406 0.02847 281 20 H 1S -0.02410 0.00591 0.00282 -0.06597 0.14102 282 2S -0.03046 -0.00105 0.00364 -0.00093 0.00755 283 21 H 1S 0.01032 -0.01034 -0.01860 0.01171 -0.02819 284 2S -0.00250 -0.01534 -0.02430 0.01246 -0.02048 261 262 263 264 265 261 3S 0.26224 262 4PX 0.02034 0.54730 263 4PY 0.01305 0.04673 0.53224 264 4PZ 0.02495 0.01868 0.00112 0.56647 265 5PX -0.04151 0.11204 -0.06650 0.04289 0.05738 266 5PY -0.03158 -0.05696 0.11050 0.06968 -0.00709 267 5PZ -0.02748 0.00004 0.03279 0.02225 0.00057 268 17 H 1S -0.05706 0.01468 0.02285 -0.04760 0.02613 269 2S -0.04466 0.01571 0.03698 -0.10920 0.01127 270 18 C 1S -0.01871 -0.05744 -0.06072 0.04624 0.00306 271 2S 0.04544 0.11769 0.12513 -0.09825 0.00931 272 3S 0.03511 0.09869 0.10292 -0.07285 0.00407 273 4PX -0.09101 -0.01087 -0.31575 0.10699 0.06801 274 4PY -0.10023 -0.31359 0.00141 0.17778 -0.02754 275 4PZ 0.09032 0.09673 0.16830 -0.08382 -0.02660 276 5PX 0.03887 0.05692 -0.05180 0.04515 0.01935 277 5PY 0.03140 -0.03571 0.05834 0.05825 -0.01125 278 5PZ 0.01393 -0.02777 -0.00750 0.01693 -0.01190 279 19 H 1S 0.02996 0.02464 0.02608 -0.01976 0.00680 280 2S 0.03869 0.05536 0.05791 -0.04059 -0.00024 281 20 H 1S 0.08697 -0.21467 -0.16121 -0.14914 -0.05253 282 2S -0.01687 -0.16027 -0.12470 -0.08885 -0.01663 283 21 H 1S -0.03110 -0.01205 -0.01966 0.04377 0.01384 284 2S -0.02355 -0.03695 -0.05071 0.08687 0.00630 266 267 268 269 270 266 5PY 0.05744 267 5PZ 0.00600 0.03980 268 17 H 1S 0.02465 -0.00585 0.21202 269 2S 0.01039 0.00030 0.11914 0.09323 270 18 C 1S 0.00740 -0.02380 -0.00741 -0.01079 2.07867 271 2S 0.00026 0.04067 0.01798 0.02302 -0.15038 272 3S -0.00388 0.03714 0.01963 0.02124 -0.17309 273 4PX -0.03963 0.03172 -0.02344 -0.04133 0.00027 274 4PY 0.07085 0.04607 -0.02496 -0.04561 -0.00039 275 4PZ -0.00602 0.01942 0.01977 0.03926 0.00310 276 5PX -0.00986 -0.01969 -0.01080 -0.01789 0.00303 277 5PY 0.02576 -0.00792 -0.01102 -0.01716 -0.00432 278 5PZ -0.00105 -0.01274 0.00656 0.00334 0.03440 279 19 H 1S 0.01096 -0.02389 0.00590 0.00290 0.01152 280 2S 0.00628 -0.03108 -0.00129 0.00357 0.01175 281 20 H 1S -0.04086 -0.03045 -0.02283 -0.00350 0.01152 282 2S -0.01356 -0.00621 -0.00026 0.00894 0.01168 283 21 H 1S 0.01002 0.01124 -0.01033 -0.01881 -0.06580 284 2S 0.00601 -0.00214 -0.01530 -0.02453 0.00200 271 272 273 274 275 271 2S 0.37977 272 3S 0.27696 0.21800 273 4PX -0.00140 0.00214 0.52111 274 4PY 0.00196 -0.00213 0.05026 0.50994 275 4PZ -0.01484 0.01977 0.01319 -0.01538 0.59528 276 5PX -0.00757 -0.00574 0.07166 -0.07389 -0.00759 277 5PY 0.01074 0.00734 -0.07351 0.08838 0.00778 278 5PZ -0.08537 -0.05942 -0.00801 0.00698 0.08490 279 19 H 1S -0.02745 -0.03011 -0.03539 -0.03218 0.00259 280 2S -0.01880 -0.02267 -0.09035 -0.07864 -0.01230 281 20 H 1S -0.02744 -0.02950 0.03602 0.03137 0.00399 282 2S -0.01869 -0.02197 0.08845 0.08064 -0.00866 283 21 H 1S 0.14080 0.08790 -0.02763 0.03767 -0.30545 284 2S 0.00174 -0.01131 -0.02010 0.02700 -0.22199 276 277 278 279 280 276 5PX 0.04639 277 5PY -0.00649 0.04749 278 5PZ -0.00129 0.00164 0.04009 279 19 H 1S 0.00618 0.00136 0.01969 0.20929 280 2S 0.01165 0.00844 0.00734 0.11881 0.09538 281 20 H 1S -0.00222 -0.00598 0.01943 -0.00983 -0.01873 282 2S -0.00922 -0.00991 0.00680 -0.01847 -0.03250 283 21 H 1S -0.00686 0.00861 -0.07226 -0.02519 -0.01079 284 2S -0.00243 0.00279 -0.02504 -0.01188 -0.00690 281 282 283 284 281 20 H 1S 0.20934 282 2S 0.11862 0.09500 283 21 H 1S -0.02518 -0.01084 0.21031 284 2S -0.01206 -0.00722 0.12058 0.09735 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cu 1S 2.00042 2 2S -0.00150 0.33807 3 3S 0.00724 0.04607 0.43662 4 4PX 0.00000 0.00000 0.00000 1.99043 5 4PY 0.00000 0.00000 0.00000 0.00000 1.99090 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00629 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00585 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PX 0.00000 0.00000 0.00000 0.00009 0.00000 11 6PY 0.00000 0.00000 0.00000 0.00000 -0.00046 12 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 14 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 15 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 16 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 17 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 2 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00001 -0.00014 0.00000 0.00000 25 3S 0.00000 0.00040 -0.00247 0.00000 0.00000 26 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 29 5PX 0.00000 0.00000 0.00003 0.00000 0.00000 30 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PZ 0.00000 -0.00005 0.00004 0.00000 0.00000 32 6PX 0.00000 -0.00009 -0.00031 0.00000 0.00000 33 6PY 0.00000 0.00012 0.00127 0.00000 0.00000 34 6PZ -0.00001 -0.00318 -0.00067 0.00000 0.00000 35 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 36 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 37 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 38 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 39 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D 0 0.00000 0.00000 -0.00004 0.00000 0.00000 41 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000 43 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 3 Cu 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 -0.00174 0.00499 0.00000 0.00000 47 3S 0.00003 0.00080 0.02247 0.00005 0.00002 48 4PX 0.00000 0.00000 -0.00005 0.00000 0.00000 49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PZ 0.00000 0.00000 0.00021 0.00000 0.00000 51 5PX 0.00000 -0.00021 0.00119 0.00000 0.00000 52 5PY 0.00000 0.00012 0.00003 0.00000 0.00000 53 5PZ 0.00001 0.00310 0.00334 0.00001 0.00000 54 6PX 0.00001 0.00200 0.00324 -0.00001 0.00000 55 6PY 0.00001 0.00081 0.00238 0.00001 -0.00007 56 6PZ 0.00010 -0.00186 0.00170 -0.00003 -0.00001 57 7D 0 0.00000 -0.00001 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0.00119 0.07914 276 277 278 279 280 276 5PX 0.04639 277 5PY 0.00000 0.04749 278 5PZ 0.00000 0.00000 0.04009 279 19 H 1S 0.00115 0.00022 0.00052 0.20929 280 2S 0.00440 0.00276 0.00039 0.08116 0.09538 281 20 H 1S 0.00040 0.00099 0.00038 0.00000 0.00000 282 2S 0.00340 0.00335 0.00027 0.00000 -0.00008 283 21 H 1S 0.00027 0.00045 0.03094 -0.00001 -0.00029 284 2S 0.00013 0.00021 0.01505 -0.00032 -0.00092 281 282 283 284 281 20 H 1S 0.20934 282 2S 0.08102 0.09500 283 21 H 1S -0.00001 -0.00029 0.21031 284 2S -0.00033 -0.00096 0.08236 0.09735 Gross orbital populations: 1 1 1 Cu 1S 2.00001 2 2S 0.66297 3 3S 0.09172 4 4PX 1.99430 5 4PY 1.99444 6 4PZ 1.99462 7 5PX 0.07088 8 5PY 0.06603 9 5PZ 0.20230 10 6PX -0.01185 11 6PY 0.01546 12 6PZ 0.02445 13 7D 0 1.61307 14 7D+1 1.63272 15 7D-1 1.63294 16 7D+2 1.66659 17 7D-2 1.66750 18 8D 0 0.31495 19 8D+1 0.31917 20 8D-1 0.31926 21 8D+2 0.31596 22 8D-2 0.31530 23 2 Cu 1S 2.00485 24 2S 0.77333 25 3S 0.29912 26 4PX 1.99478 27 4PY 1.99483 28 4PZ 1.99419 29 5PX 0.04367 30 5PY 0.04038 31 5PZ 0.07811 32 6PX -0.00692 33 6PY -0.00591 34 6PZ 0.05058 35 7D 0 1.64593 36 7D+1 1.62675 37 7D-1 1.63523 38 7D+2 1.65796 39 7D-2 1.66350 40 8D 0 0.32463 41 8D+1 0.32466 42 8D-1 0.32309 43 8D+2 0.32069 44 8D-2 0.32102 45 3 Cu 1S 2.00500 46 2S 0.70533 47 3S 0.31683 48 4PX 1.99439 49 4PY 1.99459 50 4PZ 1.99454 51 5PX 0.09212 52 5PY 0.10193 53 5PZ 0.08668 54 6PX 0.02601 55 6PY -0.02110 56 6PZ -0.01835 57 7D 0 1.65207 58 7D+1 1.65029 59 7D-1 1.64219 60 7D+2 1.64337 61 7D-2 1.64884 62 8D 0 0.32143 63 8D+1 0.32185 64 8D-1 0.32271 65 8D+2 0.32229 66 8D-2 0.32292 67 4 Cu 1S 2.00403 68 2S 0.62991 69 3S 0.07586 70 4PX 1.99437 71 4PY 1.99472 72 4PZ 1.99526 73 5PX 0.10133 74 5PY 0.11424 75 5PZ 0.30952 76 6PX 0.04230 77 6PY -0.00487 78 6PZ 0.05034 79 7D 0 1.62628 80 7D+1 1.65532 81 7D-1 1.64424 82 7D+2 1.64926 83 7D-2 1.65356 84 8D 0 0.32246 85 8D+1 0.31824 86 8D-1 0.32018 87 8D+2 0.31819 88 8D-2 0.31936 89 5 Cu 1S 2.00318 90 2S 0.64023 91 3S -0.05462 92 4PX 1.99475 93 4PY 1.99417 94 4PZ 1.99448 95 5PX 0.15587 96 5PY 0.13186 97 5PZ 0.21248 98 6PX 0.02367 99 6PY -0.00107 100 6PZ 0.03815 101 7D 0 1.64053 102 7D+1 1.64793 103 7D-1 1.64903 104 7D+2 1.64956 105 7D-2 1.63785 106 8D 0 0.31755 107 8D+1 0.31919 108 8D-1 0.31665 109 8D+2 0.31692 110 8D-2 0.31822 111 6 Cu 1S 2.00378 112 2S 0.64383 113 3S 0.09678 114 4PX 1.99489 115 4PY 1.99419 116 4PZ 1.99508 117 5PX 0.12419 118 5PY 0.09628 119 5PZ 0.28625 120 6PX 0.01383 121 6PY 0.03066 122 6PZ 0.02074 123 7D 0 1.63035 124 7D+1 1.64192 125 7D-1 1.65176 126 7D+2 1.65631 127 7D-2 1.64429 128 8D 0 0.32102 129 8D+1 0.31902 130 8D-1 0.31735 131 8D+2 0.31922 132 8D-2 0.31890 133 7 Cu 1S 2.00264 134 2S 0.65293 135 3S -0.11007 136 4PX 1.99416 137 4PY 1.99500 138 4PZ 1.99432 139 5PX 0.15020 140 5PY 0.17289 141 5PZ 0.22432 142 6PX 0.01363 143 6PY 0.04760 144 6PZ 0.09468 145 7D 0 1.63740 146 7D+1 1.65378 147 7D-1 1.63701 148 7D+2 1.64010 149 7D-2 1.64813 150 8D 0 0.31823 151 8D+1 0.31610 152 8D-1 0.31864 153 8D+2 0.31721 154 8D-2 0.31570 155 8 Cu 1S 2.00486 156 2S 0.69540 157 3S 0.32775 158 4PX 1.99496 159 4PY 1.99403 160 4PZ 1.99455 161 5PX 0.13055 162 5PY 0.07708 163 5PZ 0.08468 164 6PX -0.04244 165 6PY 0.03120 166 6PZ -0.01924 167 7D 0 1.65235 168 7D+1 1.64296 169 7D-1 1.64929 170 7D+2 1.65135 171 7D-2 1.64205 172 8D 0 0.32199 173 8D+1 0.32260 174 8D-1 0.32191 175 8D+2 0.32337 176 8D-2 0.32206 177 9 Cu 1S 2.00260 178 2S 0.65036 179 3S -0.13991 180 4PX 1.99418 181 4PY 1.99489 182 4PZ 1.99469 183 5PX 0.12936 184 5PY 0.17564 185 5PZ 0.25989 186 6PX 0.00408 187 6PY -0.01600 188 6PZ 0.04805 189 7D 0 1.62954 190 7D+1 1.65291 191 7D-1 1.64259 192 7D+2 1.63856 193 7D-2 1.65119 194 8D 0 0.31799 195 8D+1 0.31582 196 8D-1 0.31626 197 8D+2 0.31754 198 8D-2 0.31523 199 10 Cu 1S 2.00287 200 2S 0.62383 201 3S -0.17373 202 4PX 1.99457 203 4PY 1.99460 204 4PZ 1.99467 205 5PX 0.16907 206 5PY 0.15609 207 5PZ 0.25136 208 6PX -0.00613 209 6PY -0.00958 210 6PZ -0.02322 211 7D 0 1.63618 212 7D+1 1.65285 213 7D-1 1.64734 214 7D+2 1.64757 215 7D-2 1.63852 216 8D 0 0.31810 217 8D+1 0.31629 218 8D-1 0.31800 219 8D+2 0.31637 220 8D-2 0.31835 221 11 N 1S 1.99873 222 2S 0.85801 223 3S 0.75207 224 4PX 0.92355 225 4PY 0.91494 226 4PZ 1.14628 227 5PX 0.11623 228 5PY 0.16447 229 5PZ 0.33661 230 12 C 1S 1.99814 231 2S 0.76046 232 3S 0.48282 233 4PX 0.84138 234 4PY 0.80410 235 4PZ 0.93601 236 5PX 0.15383 237 5PY 0.15004 238 5PZ 0.03809 239 13 C 1S 1.99814 240 2S 0.76037 241 3S 0.48288 242 4PX 0.82491 243 4PY 0.82422 244 4PZ 0.93258 245 5PX 0.14180 246 5PY 0.16419 247 5PZ 0.03366 248 14 C 1S 1.99819 249 2S 0.74799 250 3S 0.51421 251 4PX 0.85958 252 4PY 0.84227 253 4PZ 0.92065 254 5PX 0.13370 255 5PY 0.18251 256 5PZ -0.02205 257 15 H 1S 0.52085 258 2S 0.22658 259 16 C 1S 1.99819 260 2S 0.74800 261 3S 0.51391 262 4PX 0.86448 263 4PY 0.83647 264 4PZ 0.92152 265 5PX 0.16192 266 5PY 0.14847 267 5PZ -0.01542 268 17 H 1S 0.52115 269 2S 0.22812 270 18 C 1S 1.99818 271 2S 0.75493 272 3S 0.50973 273 4PX 0.83129 274 4PY 0.80789 275 4PZ 0.95702 276 5PX 0.06505 277 5PY 0.09815 278 5PZ 0.14663 279 19 H 1S 0.51873 280 2S 0.23926 281 20 H 1S 0.51878 282 2S 0.23891 283 21 H 1S 0.52027 284 2S 0.23353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.013669 -0.020792 0.062852 -0.010043 0.047389 -0.074025 2 Cu -0.020792 19.043761 0.050581 0.012351 0.022003 0.000951 3 Cu 0.062852 0.050581 19.246504 0.038122 -0.043004 0.037994 4 Cu -0.010043 0.012351 0.038122 19.622458 -0.155623 0.019061 5 Cu 0.047389 0.022003 -0.043004 -0.155623 19.460844 -0.154226 6 Cu -0.074025 0.000951 0.037994 0.019061 -0.154226 19.519207 7 Cu -0.063581 0.134582 0.016510 -0.355039 -0.098802 -0.175165 8 Cu 0.067032 0.057497 0.014540 -0.000835 0.026692 0.020102 9 Cu -0.138151 -0.105873 -0.073613 0.076264 -0.044713 -0.124102 10 Cu -0.083861 -0.090653 -0.223766 -0.113440 -0.112741 0.061493 11 N 0.096860 0.000237 -0.001959 0.001342 0.000314 0.003421 12 C -0.002090 -0.000069 0.000095 -0.000506 -0.001411 -0.009849 13 C -0.006548 -0.000069 0.000390 0.000371 0.000737 0.002735 14 C -0.002222 -0.000006 -0.000199 -0.000242 0.000018 -0.000299 15 H 0.004647 -0.000012 0.001162 -0.000361 -0.000343 -0.000131 16 C -0.006605 -0.000006 -0.000099 0.000098 0.000650 0.005587 17 H 0.015658 -0.000028 -0.000231 0.000164 -0.001079 -0.010283 18 C -0.007430 0.000002 0.000026 -0.000003 -0.000048 -0.001135 19 H 0.003917 0.000000 0.000032 0.000034 0.000006 0.000796 20 H 0.005091 -0.000001 -0.000015 -0.000068 -0.000071 -0.001628 21 H 0.001023 0.000000 -0.000001 0.000004 0.000009 0.000123 7 8 9 10 11 12 1 Cu -0.063581 0.067032 -0.138151 -0.083861 0.096860 -0.002090 2 Cu 0.134582 0.057497 -0.105873 -0.090653 0.000237 -0.000069 3 Cu 0.016510 0.014540 -0.073613 -0.223766 -0.001959 0.000095 4 Cu -0.355039 -0.000835 0.076264 -0.113440 0.001342 -0.000506 5 Cu -0.098802 0.026692 -0.044713 -0.112741 0.000314 -0.001411 6 Cu -0.175165 0.020102 -0.124102 0.061493 0.003421 -0.009849 7 Cu 19.972955 -0.056012 -0.247965 -0.109383 0.024416 -0.001651 8 Cu -0.056012 19.295300 -0.173159 -0.121560 -0.002521 0.000627 9 Cu -0.247965 -0.173159 20.195642 -0.467630 -0.028738 0.008652 10 Cu -0.109383 -0.121560 -0.467630 20.044625 -0.003447 0.002405 11 N 0.024416 -0.002521 -0.028738 -0.003447 6.458854 0.420931 12 C -0.001651 0.000627 0.008652 0.002405 0.420931 5.254310 13 C -0.001505 -0.001073 0.000481 -0.000159 0.422674 -0.175999 14 C -0.000603 0.000508 0.003339 0.000378 -0.052870 0.437528 15 H -0.004633 -0.003575 0.010334 0.001464 -0.025708 0.331381 16 C 0.003540 -0.000594 -0.002700 -0.000062 -0.052262 -0.024929 17 H -0.002842 0.000715 0.006348 0.000295 -0.025672 0.006153 18 C 0.001716 -0.000195 0.001594 0.000069 -0.031698 -0.066530 19 H 0.000326 -0.000293 -0.002021 -0.000107 0.003419 -0.018447 20 H -0.002236 0.000088 0.001915 0.000045 0.003373 0.000460 21 H -0.000008 0.000033 -0.000439 -0.000009 -0.000075 0.003806 13 14 15 16 17 18 1 Cu -0.006548 -0.002222 0.004647 -0.006605 0.015658 -0.007430 2 Cu -0.000069 -0.000006 -0.000012 -0.000006 -0.000028 0.000002 3 Cu 0.000390 -0.000199 0.001162 -0.000099 -0.000231 0.000026 4 Cu 0.000371 -0.000242 -0.000361 0.000098 0.000164 -0.000003 5 Cu 0.000737 0.000018 -0.000343 0.000650 -0.001079 -0.000048 6 Cu 0.002735 -0.000299 -0.000131 0.005587 -0.010283 -0.001135 7 Cu -0.001505 -0.000603 -0.004633 0.003540 -0.002842 0.001716 8 Cu -0.001073 0.000508 -0.003575 -0.000594 0.000715 -0.000195 9 Cu 0.000481 0.003339 0.010334 -0.002700 0.006348 0.001594 10 Cu -0.000159 0.000378 0.001464 -0.000062 0.000295 0.000069 11 N 0.422674 -0.052870 -0.025708 -0.052262 -0.025672 -0.031698 12 C -0.175999 0.437528 0.331381 -0.024929 0.006153 -0.066530 13 C 5.246226 -0.022969 0.006180 0.439244 0.332025 -0.066289 14 C -0.022969 5.093107 -0.043622 -0.052756 -0.000943 0.519990 15 H 0.006180 -0.043622 0.465832 -0.000908 -0.000093 0.004790 16 C 0.439244 -0.052756 -0.000908 5.095516 -0.044603 0.519821 17 H 0.332025 -0.000943 -0.000093 -0.044603 0.468008 0.004642 18 C -0.066289 0.519990 0.004790 0.519821 0.004642 5.004375 19 H 0.000418 0.318930 0.001094 0.004058 0.000002 -0.019541 20 H -0.017943 0.003857 0.000002 0.318900 0.001100 -0.019891 21 H 0.003833 -0.023890 -0.000065 -0.024354 -0.000066 0.324606 19 20 21 1 Cu 0.003917 0.005091 0.001023 2 Cu 0.000000 -0.000001 0.000000 3 Cu 0.000032 -0.000015 -0.000001 4 Cu 0.000034 -0.000068 0.000004 5 Cu 0.000006 -0.000071 0.000009 6 Cu 0.000796 -0.001628 0.000123 7 Cu 0.000326 -0.002236 -0.000008 8 Cu -0.000293 0.000088 0.000033 9 Cu -0.002021 0.001915 -0.000439 10 Cu -0.000107 0.000045 -0.000009 11 N 0.003419 0.003373 -0.000075 12 C -0.018447 0.000460 0.003806 13 C 0.000418 -0.017943 0.003833 14 C 0.318930 0.003857 -0.023890 15 H 0.001094 0.000002 -0.000065 16 C 0.004058 0.318900 -0.024354 17 H 0.000002 0.001100 -0.000066 18 C -0.019541 -0.019891 0.324606 19 H 0.466990 -0.000085 -0.001536 20 H -0.000085 0.466384 -0.001584 21 H -0.001536 -0.001584 0.472388 Mulliken atomic charges: 1 1 Cu 0.097212 2 Cu -0.104456 3 Cu -0.125921 4 Cu -0.134107 5 Cu 0.053398 6 Cu -0.120628 7 Cu -0.034620 8 Cu -0.123318 9 Cu 0.104534 10 Cu 0.216042 11 N -0.210891 12 C -0.164865 13 C -0.162760 14 C -0.177032 15 H 0.252567 16 C -0.177535 17 H 0.250730 18 C -0.168872 19 H 0.242010 20 H 0.242307 21 H 0.246203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.097212 2 Cu -0.104456 3 Cu -0.125921 4 Cu -0.134107 5 Cu 0.053398 6 Cu -0.120628 7 Cu -0.034620 8 Cu -0.123318 9 Cu 0.104534 10 Cu 0.216042 11 N -0.210891 12 C 0.087702 13 C 0.087971 14 C 0.064978 15 H 0.000000 16 C 0.064773 17 H 0.000000 18 C 0.077332 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 13352.8200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= -0.0922 Z= -10.0473 Tot= 10.0477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.4741 YY= -163.8463 ZZ= -161.0865 XY= 1.8361 XZ= 2.8318 YZ= -4.3688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3385 YY= 0.2893 ZZ= 3.0491 XY= 1.8361 XZ= 2.8318 YZ= -4.3688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.9237 YYY= -14.7601 ZZZ= -1186.0463 XYY= -14.3206 XXY= -9.8486 XXZ= -322.9093 XZZ= -9.3918 YZZ= -27.9619 YYZ= -312.9188 XYZ= -32.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1305.2412 YYYY= -1475.9178 ZZZZ=-13694.9698 XXXY= 65.2647 XXXZ= 42.1754 YYYX= 71.9724 YYYZ= -265.1964 ZZZX= 126.9498 ZZZY= -495.6641 XXYY= -454.7412 XXZZ= -2479.8278 YYZZ= -2546.4380 XXYZ= -105.5731 YYXZ= 14.3608 ZZXY= 53.9164 N-N= 3.641595417771D+03 E-N=-1.266697065506D+04 KE= 1.521055914087D+03 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.22219 9.64166 113 O -0.21395 5.62688 114 O -0.19442 3.74609 115 O -0.17253 2.56372 116 O -0.14140 1.72630 117 V -0.08232 1.45674 118 V -0.07486 1.26033 119 V -0.06569 1.05735 120 V -0.06415 1.05544 121 V -0.06029 1.33449 Total kinetic energy from orbitals= 1.521055914087D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Aug 3 15:54:55 2008, MaxMem= 1009254400 cpu: 39.8 (Enter /share/apps//g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42558 LenC2= 6713 LenP2D= 26024. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Sun Aug 3 15:55:21 2008, MaxMem= 1009254400 cpu: 50.9 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Aug 3 15:55:38 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l703.exe) Compute integral first derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Leave Link 703 at Sun Aug 3 15:58:52 2008, MaxMem= 1009254400 cpu: 675.7 (Enter /share/apps//g03/l716.exe) Dipole = 6.83704070D-04-3.62878981D-02-3.95291842D+00 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 29 0.000000155 0.000000296 -0.000000011 2 29 -0.000000739 -0.000000756 -0.000000031 3 29 0.000000890 0.000001099 -0.000000025 4 29 -0.000000943 -0.000001320 0.000000065 5 29 0.000000603 -0.000000704 -0.000000150 6 29 0.000001207 0.000000022 0.000000001 7 29 -0.000000153 -0.000000969 -0.000000078 8 29 -0.000001679 -0.000000242 0.000000104 9 29 -0.000000347 0.000000864 0.000000029 10 29 -0.000000806 0.000000336 0.000000096 11 7 0.000000407 0.000000176 0.000000117 12 6 -0.000000278 0.000000841 -0.000000078 13 6 0.000000636 -0.000000558 -0.000000166 14 6 -0.000000475 0.000000715 0.000000098 15 1 -0.000000767 0.000001209 0.000000135 16 6 0.000000668 -0.000000524 -0.000000097 17 1 0.000001210 -0.000000943 -0.000000073 18 6 0.000000224 0.000000201 0.000000075 19 1 -0.000000952 0.000001203 0.000000115 20 1 0.000001121 -0.000001010 -0.000000149 21 1 0.000000016 0.000000062 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001679 RMS 0.000000644 Leave Link 716 at Sun Aug 3 15:59:09 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000129 RMS 0.000000022 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01467 0.01839 0.01984 0.01999 0.02011 Eigenvalues --- 0.02016 0.02064 0.02109 0.02122 0.02180 Eigenvalues --- 0.03392 0.03839 0.04090 0.05039 0.05493 Eigenvalues --- 0.05525 0.05732 0.06433 0.06813 0.07224 Eigenvalues --- 0.07529 0.07715 0.08013 0.08298 0.08465 Eigenvalues --- 0.08798 0.08959 0.09049 0.09372 0.09671 Eigenvalues --- 0.10903 0.11450 0.11952 0.12448 0.12605 Eigenvalues --- 0.13582 0.14843 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23496 Eigenvalues --- 0.24999 0.35223 0.35297 0.35309 0.35346 Eigenvalues --- 0.35348 0.41081 0.41897 0.44492 0.45033 Eigenvalues --- 0.50638 0.519821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.71430 0.00000 0.00000 0.00000 0.00000 4.71430 R2 4.99265 0.00000 0.00000 0.00000 0.00000 4.99265 R3 7.29183 0.00000 0.00000 0.00000 0.00000 7.29183 R4 4.76847 0.00000 0.00000 0.00000 0.00000 4.76847 R5 3.86861 0.00000 0.00000 0.00000 0.00000 3.86861 R6 7.52530 0.00000 0.00000 0.00000 0.00000 7.52530 R7 4.65052 0.00000 0.00000 0.00000 0.00000 4.65052 R8 5.16938 0.00000 0.00000 0.00000 0.00000 5.16938 R9 4.71100 0.00000 0.00000 0.00000 0.00000 4.71100 R10 4.71991 0.00000 0.00000 0.00000 0.00000 4.71991 R11 4.83999 0.00000 0.00000 0.00000 0.00000 4.83999 R12 4.80952 0.00000 0.00000 0.00000 0.00000 4.80952 R13 4.71251 0.00000 0.00000 0.00000 0.00000 4.71251 R14 4.65426 0.00000 0.00000 0.00000 0.00000 4.65426 R15 4.68634 0.00000 0.00000 0.00000 0.00000 4.68634 R16 4.84378 0.00000 0.00000 0.00000 0.00000 4.84378 R17 4.77408 0.00000 0.00000 0.00000 0.00000 4.77408 R18 4.82038 0.00000 0.00000 0.00000 0.00000 4.82038 R19 4.94161 0.00000 0.00000 0.00000 0.00000 4.94161 R20 4.57993 0.00000 0.00000 0.00000 0.00000 4.57993 R21 4.63525 0.00000 0.00000 0.00000 0.00000 4.63525 R22 4.70839 0.00000 0.00000 0.00000 0.00000 4.70839 R23 4.70510 0.00000 0.00000 0.00000 0.00000 4.70510 R24 4.76500 0.00000 0.00000 0.00000 0.00000 4.76500 R25 4.87238 0.00000 0.00000 0.00000 0.00000 4.87238 R26 2.57307 0.00000 0.00000 0.00000 0.00000 2.57307 R27 2.57306 0.00000 0.00000 0.00000 0.00000 2.57306 R28 2.65241 0.00000 0.00000 0.00000 0.00000 2.65241 R29 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R30 2.65233 0.00000 0.00000 0.00000 0.00000 2.65233 R31 2.05177 0.00000 0.00000 0.00000 0.00000 2.05177 R32 2.66064 0.00000 0.00000 0.00000 0.00000 2.66064 R33 2.05117 0.00000 0.00000 0.00000 0.00000 2.05117 R34 2.66065 0.00000 0.00000 0.00000 0.00000 2.66065 R35 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R36 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 A1 1.38240 0.00000 0.00000 0.00000 0.00000 1.38240 A2 2.68176 0.00000 0.00000 0.00000 0.00000 2.68176 A3 1.03429 0.00000 0.00000 0.00000 0.00000 1.03429 A4 2.34966 0.00000 0.00000 0.00000 0.00000 2.34966 A5 2.18382 0.00000 0.00000 0.00000 0.00000 2.18382 A6 2.55482 0.00000 0.00000 0.00000 0.00000 2.55482 A7 1.37116 0.00000 0.00000 0.00000 0.00000 1.37116 A8 1.01810 0.00000 0.00000 0.00000 0.00000 1.01810 A9 1.76159 0.00000 0.00000 0.00000 0.00000 1.76159 A10 1.62748 0.00000 0.00000 0.00000 0.00000 1.62748 A11 1.44952 0.00000 0.00000 0.00000 0.00000 1.44952 A12 1.07561 0.00000 0.00000 0.00000 0.00000 1.07561 A13 1.69328 0.00000 0.00000 0.00000 0.00000 1.69328 A14 2.24274 0.00000 0.00000 0.00000 0.00000 2.24274 A15 2.02198 0.00000 0.00000 0.00000 0.00000 2.02198 A16 1.74181 0.00000 0.00000 0.00000 0.00000 1.74181 A17 1.07586 0.00000 0.00000 0.00000 0.00000 1.07586 A18 1.43771 0.00000 0.00000 0.00000 0.00000 1.43771 A19 2.64899 0.00000 0.00000 0.00000 0.00000 2.64899 A20 1.96412 0.00000 0.00000 0.00000 0.00000 1.96412 A21 2.05461 0.00000 0.00000 0.00000 0.00000 2.05461 A22 1.69004 0.00000 0.00000 0.00000 0.00000 1.69004 A23 1.97331 0.00000 0.00000 0.00000 0.00000 1.97331 A24 2.10307 0.00000 0.00000 0.00000 0.00000 2.10307 A25 2.20889 0.00000 0.00000 0.00000 0.00000 2.20889 A26 1.74869 0.00000 0.00000 0.00000 0.00000 1.74869 A27 1.46306 0.00000 0.00000 0.00000 0.00000 1.46306 A28 1.10330 0.00000 0.00000 0.00000 0.00000 1.10330 A29 2.72266 0.00000 0.00000 0.00000 0.00000 2.72266 A30 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 A31 2.04334 0.00000 0.00000 0.00000 0.00000 2.04334 A32 1.70463 0.00000 0.00000 0.00000 0.00000 1.70463 A33 2.03671 0.00000 0.00000 0.00000 0.00000 2.03671 A34 1.75593 0.00000 0.00000 0.00000 0.00000 1.75593 A35 1.67767 0.00000 0.00000 0.00000 0.00000 1.67767 A36 1.71581 0.00000 0.00000 0.00000 0.00000 1.71581 A37 1.07753 0.00000 0.00000 0.00000 0.00000 1.07753 A38 1.43537 0.00000 0.00000 0.00000 0.00000 1.43537 A39 2.09452 0.00000 0.00000 0.00000 0.00000 2.09452 A40 2.48514 0.00000 0.00000 0.00000 0.00000 2.48514 A41 2.02975 0.00000 0.00000 0.00000 0.00000 2.02975 A42 2.01885 0.00000 0.00000 0.00000 0.00000 2.01885 A43 1.70360 0.00000 0.00000 0.00000 0.00000 1.70360 A44 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A45 2.54312 0.00000 0.00000 0.00000 0.00000 2.54312 A46 2.01600 0.00000 0.00000 0.00000 0.00000 2.01600 A47 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A48 1.69265 0.00000 0.00000 0.00000 0.00000 1.69265 A49 2.09972 0.00000 0.00000 0.00000 0.00000 2.09972 A50 2.10947 0.00000 0.00000 0.00000 0.00000 2.10947 A51 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 A52 2.13317 0.00000 0.00000 0.00000 0.00000 2.13317 A53 2.03012 0.00000 0.00000 0.00000 0.00000 2.03012 A54 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A55 2.13346 0.00000 0.00000 0.00000 0.00000 2.13346 A56 2.03055 0.00000 0.00000 0.00000 0.00000 2.03055 A57 2.11917 0.00000 0.00000 0.00000 0.00000 2.11917 A58 2.07548 0.00000 0.00000 0.00000 0.00000 2.07548 A59 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A60 2.11719 0.00000 0.00000 0.00000 0.00000 2.11719 A61 2.07524 0.00000 0.00000 0.00000 0.00000 2.07524 A62 2.09056 0.00000 0.00000 0.00000 0.00000 2.09056 A63 2.11739 0.00000 0.00000 0.00000 0.00000 2.11739 A64 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A65 2.10405 0.00000 0.00000 0.00000 0.00000 2.10405 A66 2.10408 0.00000 0.00000 0.00000 0.00000 2.10408 D1 -0.90131 0.00000 0.00000 0.00000 0.00000 -0.90131 D2 0.34557 0.00000 0.00000 0.00000 0.00000 0.34557 D3 2.60343 0.00000 0.00000 0.00000 0.00000 2.60343 D4 -2.43287 0.00000 0.00000 0.00000 0.00000 -2.43287 D5 0.28836 0.00000 0.00000 0.00000 0.00000 0.28836 D6 -0.98735 0.00000 0.00000 0.00000 0.00000 -0.98735 D7 -2.16809 0.00000 0.00000 0.00000 0.00000 -2.16809 D8 2.83938 0.00000 0.00000 0.00000 0.00000 2.83938 D9 -0.65629 0.00000 0.00000 0.00000 0.00000 -0.65629 D10 0.39315 0.00000 0.00000 0.00000 0.00000 0.39315 D11 2.29134 0.00000 0.00000 0.00000 0.00000 2.29134 D12 -2.94240 0.00000 0.00000 0.00000 0.00000 -2.94240 D13 1.43397 0.00000 0.00000 0.00000 0.00000 1.43397 D14 0.11185 0.00000 0.00000 0.00000 0.00000 0.11185 D15 -2.65757 0.00000 0.00000 0.00000 0.00000 -2.65757 D16 2.30349 0.00000 0.00000 0.00000 0.00000 2.30349 D17 -2.53500 0.00000 0.00000 0.00000 0.00000 -2.53500 D18 0.59836 0.00000 0.00000 0.00000 0.00000 0.59836 D19 1.94270 0.00000 0.00000 0.00000 0.00000 1.94270 D20 -1.20713 0.00000 0.00000 0.00000 0.00000 -1.20713 D21 1.04735 0.00000 0.00000 0.00000 0.00000 1.04735 D22 -2.10248 0.00000 0.00000 0.00000 0.00000 -2.10248 D23 0.18342 0.00000 0.00000 0.00000 0.00000 0.18342 D24 -2.96640 0.00000 0.00000 0.00000 0.00000 -2.96640 D25 -0.52682 0.00000 0.00000 0.00000 0.00000 -0.52682 D26 0.47544 0.00000 0.00000 0.00000 0.00000 0.47544 D27 0.24263 0.00000 0.00000 0.00000 0.00000 0.24263 D28 -0.97923 0.00000 0.00000 0.00000 0.00000 -0.97923 D29 0.01699 0.00000 0.00000 0.00000 0.00000 0.01698 D30 -1.01981 0.00000 0.00000 0.00000 0.00000 -1.01981 D31 1.52659 0.00000 0.00000 0.00000 0.00000 1.52659 D32 0.27471 0.00000 0.00000 0.00000 0.00000 0.27471 D33 -0.80350 0.00000 0.00000 0.00000 0.00000 -0.80350 D34 0.20442 0.00000 0.00000 0.00000 0.00000 0.20442 D35 0.26696 0.00000 0.00000 0.00000 0.00000 0.26696 D36 1.27488 0.00000 0.00000 0.00000 0.00000 1.27488 D37 1.78505 0.00000 0.00000 0.00000 0.00000 1.78505 D38 0.61826 0.00000 0.00000 0.00000 0.00000 0.61826 D39 1.13452 0.00000 0.00000 0.00000 0.00000 1.13452 D40 -0.03227 0.00000 0.00000 0.00000 0.00000 -0.03227 D41 -2.02587 0.00000 0.00000 0.00000 0.00000 -2.02587 D42 0.09585 0.00000 0.00000 0.00000 0.00000 0.09585 D43 -1.30035 0.00000 0.00000 0.00000 0.00000 -1.30035 D44 0.82137 0.00000 0.00000 0.00000 0.00000 0.82137 D45 -0.25500 0.00000 0.00000 0.00000 0.00000 -0.25500 D46 -1.45859 0.00000 0.00000 0.00000 0.00000 -1.45859 D47 0.63479 0.00000 0.00000 0.00000 0.00000 0.63479 D48 -0.56880 0.00000 0.00000 0.00000 0.00000 -0.56880 D49 0.55910 0.00000 0.00000 0.00000 0.00000 0.55910 D50 -0.63025 0.00000 0.00000 0.00000 0.00000 -0.63025 D51 -0.26340 0.00000 0.00000 0.00000 0.00000 -0.26340 D52 -1.45275 0.00000 0.00000 0.00000 0.00000 -1.45275 D53 -1.15590 0.00000 0.00000 0.00000 0.00000 -1.15590 D54 0.12955 0.00000 0.00000 0.00000 0.00000 0.12955 D55 -0.43583 0.00000 0.00000 0.00000 0.00000 -0.43583 D56 0.84962 0.00000 0.00000 0.00000 0.00000 0.84962 D57 1.95514 0.00000 0.00000 0.00000 0.00000 1.95514 D58 1.24823 0.00000 0.00000 0.00000 0.00000 1.24823 D59 0.73965 0.00000 0.00000 0.00000 0.00000 0.73965 D60 0.03274 0.00000 0.00000 0.00000 0.00000 0.03274 D61 0.25865 0.00000 0.00000 0.00000 0.00000 0.25865 D62 1.31024 0.00000 0.00000 0.00000 0.00000 1.31024 D63 -0.86491 0.00000 0.00000 0.00000 0.00000 -0.86491 D64 0.18668 0.00000 0.00000 0.00000 0.00000 0.18668 D65 -1.00644 0.00000 0.00000 0.00000 0.00000 -1.00644 D66 -0.18491 0.00000 0.00000 0.00000 0.00000 -0.18491 D67 0.05833 0.00000 0.00000 0.00000 0.00000 0.05833 D68 0.87986 0.00000 0.00000 0.00000 0.00000 0.87986 D69 2.38880 0.00000 0.00000 0.00000 0.00000 2.38880 D70 0.59682 0.00000 0.00000 0.00000 0.00000 0.59682 D71 0.59597 0.00000 0.00000 0.00000 0.00000 0.59597 D72 -1.19601 0.00000 0.00000 0.00000 0.00000 -1.19601 D73 -0.59051 0.00000 0.00000 0.00000 0.00000 -0.59051 D74 0.64216 0.00000 0.00000 0.00000 0.00000 0.64216 D75 -1.46260 0.00000 0.00000 0.00000 0.00000 -1.46260 D76 -0.22993 0.00000 0.00000 0.00000 0.00000 -0.22993 D77 -0.87546 0.00000 0.00000 0.00000 0.00000 -0.87546 D78 0.16997 0.00000 0.00000 0.00000 0.00000 0.16997 D79 0.22805 0.00000 0.00000 0.00000 0.00000 0.22805 D80 1.27348 0.00000 0.00000 0.00000 0.00000 1.27348 D81 1.29378 0.00000 0.00000 0.00000 0.00000 1.29378 D82 0.20777 0.00000 0.00000 0.00000 0.00000 0.20777 D83 0.22957 0.00000 0.00000 0.00000 0.00000 0.22957 D84 -0.85644 0.00000 0.00000 0.00000 0.00000 -0.85644 D85 -0.60594 0.00000 0.00000 0.00000 0.00000 -0.60594 D86 0.60654 0.00000 0.00000 0.00000 0.00000 0.60654 D87 -1.43725 0.00000 0.00000 0.00000 0.00000 -1.43725 D88 -0.22477 0.00000 0.00000 0.00000 0.00000 -0.22477 D89 -2.08779 0.00000 0.00000 0.00000 0.00000 -2.08779 D90 0.12131 0.00000 0.00000 0.00000 0.00000 0.12131 D91 -1.38006 0.00000 0.00000 0.00000 0.00000 -1.38006 D92 0.82904 0.00000 0.00000 0.00000 0.00000 0.82904 D93 0.44100 0.00000 0.00000 0.00000 0.00000 0.44100 D94 -0.28321 0.00000 0.00000 0.00000 0.00000 -0.28321 D95 -0.42319 0.00000 0.00000 0.00000 0.00000 -0.42319 D96 -1.14740 0.00000 0.00000 0.00000 0.00000 -1.14740 D97 3.13299 0.00000 0.00000 0.00000 0.00000 3.13299 D98 -0.00856 0.00000 0.00000 0.00000 0.00000 -0.00856 D99 -0.00053 0.00000 0.00000 0.00000 0.00000 -0.00053 D100 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D101 -3.13292 0.00000 0.00000 0.00000 0.00000 -3.13292 D102 0.00902 0.00000 0.00000 0.00000 0.00000 0.00902 D103 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D104 -3.14069 0.00000 0.00000 0.00000 0.00000 -3.14069 D105 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D106 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D107 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D108 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 D109 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D110 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D111 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D112 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D113 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D114 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D115 -3.14094 0.00000 0.00000 0.00000 0.00000 -3.14094 D116 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D117 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D118 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D119 3.14062 0.00000 0.00000 0.00000 0.00000 3.14062 D120 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-3.972436D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.4947 -DE/DX = 0.0 ! ! R2 R(1,7) 2.642 -DE/DX = 0.0 ! ! R3 R(1,8) 3.8587 -DE/DX = 0.0 ! ! R4 R(1,9) 2.5234 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0472 -DE/DX = 0.0 ! ! R6 R(2,3) 3.9822 -DE/DX = 0.0 ! ! R7 R(2,4) 2.461 -DE/DX = 0.0 ! ! R8 R(2,5) 2.7355 -DE/DX = 0.0 ! ! R9 R(2,10) 2.493 -DE/DX = 0.0 ! ! R10 R(3,5) 2.4977 -DE/DX = 0.0 ! ! R11 R(3,6) 2.5612 -DE/DX = 0.0 ! ! R12 R(3,9) 2.5451 -DE/DX = 0.0 ! ! R13 R(3,10) 2.4938 -DE/DX = 0.0 ! ! R14 R(4,5) 2.4629 -DE/DX = 0.0 ! ! R15 R(4,7) 2.4799 -DE/DX = 0.0 ! ! R16 R(4,8) 2.5632 -DE/DX = 0.0 ! ! R17 R(4,10) 2.5263 -DE/DX = 0.0 ! ! R18 R(5,6) 2.5508 -DE/DX = 0.0 ! ! R19 R(5,7) 2.615 -DE/DX = 0.0 ! ! R20 R(6,7) 2.4236 -DE/DX = 0.0 ! ! R21 R(6,9) 2.4529 -DE/DX = 0.0 ! ! R22 R(7,8) 2.4916 -DE/DX = 0.0 ! ! R23 R(8,9) 2.4898 -DE/DX = 0.0 ! ! R24 R(8,10) 2.5215 -DE/DX = 0.0 ! ! R25 R(9,10) 2.5784 -DE/DX = 0.0 ! ! R26 R(11,12) 1.3616 -DE/DX = 0.0 ! ! R27 R(11,13) 1.3616 -DE/DX = 0.0 ! ! R28 R(12,14) 1.4036 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0858 -DE/DX = 0.0 ! ! R30 R(13,16) 1.4036 -DE/DX = 0.0 ! ! R31 R(13,17) 1.0857 -DE/DX = 0.0 ! ! R32 R(14,18) 1.408 -DE/DX = 0.0 ! ! R33 R(14,19) 1.0854 -DE/DX = 0.0 ! ! R34 R(16,18) 1.408 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0854 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0865 -DE/DX = 0.0 ! ! A1 A(6,1,8) 79.2058 -DE/DX = 0.0 ! ! A2 A(6,1,11) 153.6534 -DE/DX = 0.0 ! ! A3 A(7,1,9) 59.2602 -DE/DX = 0.0 ! ! A4 A(7,1,11) 134.6258 -DE/DX = 0.0 ! ! A5 A(8,1,11) 125.1237 -DE/DX = 0.0 ! ! A6 A(9,1,11) 146.3803 -DE/DX = 0.0 ! ! A7 A(3,2,4) 78.5615 -DE/DX = 0.0 ! ! A8 A(5,2,10) 58.3327 -DE/DX = 0.0 ! ! A9 A(2,3,6) 100.9319 -DE/DX = 0.0 ! ! A10 A(2,3,9) 93.2475 -DE/DX = 0.0 ! ! A11 A(5,3,9) 83.0515 -DE/DX = 0.0 ! ! A12 A(5,3,10) 61.6279 -DE/DX = 0.0 ! ! A13 A(6,3,10) 97.0179 -DE/DX = 0.0 ! ! A14 A(2,4,7) 128.4993 -DE/DX = 0.0 ! ! A15 A(2,4,8) 115.8511 -DE/DX = 0.0 ! ! A16 A(5,4,8) 99.7986 -DE/DX = 0.0 ! ! A17 A(5,4,10) 61.642 -DE/DX = 0.0 ! ! A18 A(7,4,10) 82.3748 -DE/DX = 0.0 ! ! A19 A(2,5,6) 151.7762 -DE/DX = 0.0 ! ! A20 A(2,5,7) 112.5358 -DE/DX = 0.0 ! ! A21 A(3,5,4) 117.7206 -DE/DX = 0.0 ! ! A22 A(3,5,7) 96.8319 -DE/DX = 0.0 ! ! A23 A(4,5,6) 113.0621 -DE/DX = 0.0 ! ! A24 A(1,6,3) 120.4968 -DE/DX = 0.0 ! ! A25 A(1,6,5) 126.5601 -DE/DX = 0.0 ! ! A26 A(3,6,7) 100.1923 -DE/DX = 0.0 ! ! A27 A(5,6,9) 83.8273 -DE/DX = 0.0 ! ! A28 A(7,6,9) 63.2142 -DE/DX = 0.0 ! ! A29 A(1,7,4) 155.9968 -DE/DX = 0.0 ! ! A30 A(1,7,5) 118.0289 -DE/DX = 0.0 ! ! A31 A(4,7,6) 117.0746 -DE/DX = 0.0 ! ! A32 A(5,7,8) 97.6681 -DE/DX = 0.0 ! ! A33 A(6,7,8) 116.6946 -DE/DX = 0.0 ! ! A34 A(1,8,4) 100.6074 -DE/DX = 0.0 ! ! A35 A(1,8,10) 96.1233 -DE/DX = 0.0 ! ! A36 A(4,8,9) 98.3085 -DE/DX = 0.0 ! ! A37 A(7,8,9) 61.7377 -DE/DX = 0.0 ! ! A38 A(7,8,10) 82.2409 -DE/DX = 0.0 ! ! A39 A(1,9,3) 120.0074 -DE/DX = 0.0 ! ! A40 A(1,9,10) 142.3882 -DE/DX = 0.0 ! ! A41 A(3,9,8) 116.2961 -DE/DX = 0.0 ! ! A42 A(6,9,8) 115.6714 -DE/DX = 0.0 ! ! A43 A(6,9,10) 97.6092 -DE/DX = 0.0 ! ! A44 A(2,10,8) 116.2189 -DE/DX = 0.0 ! ! A45 A(2,10,9) 145.7099 -DE/DX = 0.0 ! ! A46 A(3,10,4) 115.5084 -DE/DX = 0.0 ! ! A47 A(3,10,8) 117.0253 -DE/DX = 0.0 ! ! A48 A(4,10,9) 96.9815 -DE/DX = 0.0 ! ! A49 A(1,11,12) 120.3052 -DE/DX = 0.0 ! ! A50 A(1,11,13) 120.8636 -DE/DX = 0.0 ! ! A51 A(12,11,13) 118.8295 -DE/DX = 0.0 ! ! A52 A(11,12,14) 122.2217 -DE/DX = 0.0 ! ! A53 A(11,12,15) 116.3171 -DE/DX = 0.0 ! ! A54 A(14,12,15) 121.4612 -DE/DX = 0.0 ! ! A55 A(11,13,16) 122.2382 -DE/DX = 0.0 ! ! A56 A(11,13,17) 116.3421 -DE/DX = 0.0 ! ! A57 A(16,13,17) 121.4197 -DE/DX = 0.0 ! ! A58 A(12,14,18) 118.9162 -DE/DX = 0.0 ! ! A59 A(12,14,19) 119.7777 -DE/DX = 0.0 ! ! A60 A(18,14,19) 121.306 -DE/DX = 0.0 ! ! A61 A(13,16,18) 118.9025 -DE/DX = 0.0 ! ! A62 A(13,16,20) 119.7801 -DE/DX = 0.0 ! ! A63 A(18,16,20) 121.3174 -DE/DX = 0.0 ! ! A64 A(14,18,16) 118.8918 -DE/DX = 0.0 ! ! A65 A(14,18,21) 120.5533 -DE/DX = 0.0 ! ! A66 A(16,18,21) 120.5549 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -51.6415 -DE/DX = 0.0 ! ! D2 D(8,1,6,5) 19.7999 -DE/DX = 0.0 ! ! D3 D(11,1,6,3) 149.1655 -DE/DX = 0.0 ! ! D4 D(11,1,6,5) -139.3931 -DE/DX = 0.0 ! ! D5 D(9,1,7,4) 16.5219 -DE/DX = 0.0 ! ! D6 D(9,1,7,5) -56.5711 -DE/DX = 0.0 ! ! D7 D(11,1,7,4) -124.2226 -DE/DX = 0.0 ! ! D8 D(11,1,7,5) 162.6844 -DE/DX = 0.0 ! ! D9 D(6,1,8,4) -37.6028 -DE/DX = 0.0 ! ! D10 D(6,1,8,10) 22.5256 -DE/DX = 0.0 ! ! D11 D(11,1,8,4) 131.2843 -DE/DX = 0.0 ! ! D12 D(11,1,8,10) -168.5874 -DE/DX = 0.0 ! ! D13 D(7,1,9,3) 82.1607 -DE/DX = 0.0 ! ! D14 D(7,1,9,10) 6.4086 -DE/DX = 0.0 ! ! D15 D(11,1,9,3) -152.2678 -DE/DX = 0.0 ! ! D16 D(11,1,9,10) 131.9802 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) -145.2446 -DE/DX = 0.0 ! ! D18 D(6,1,11,13) 34.2836 -DE/DX = 0.0 ! ! D19 D(7,1,11,12) 111.3083 -DE/DX = 0.0 ! ! D20 D(7,1,11,13) -69.1635 -DE/DX = 0.0 ! ! D21 D(8,1,11,12) 60.0085 -DE/DX = 0.0 ! ! D22 D(8,1,11,13) -120.4633 -DE/DX = 0.0 ! ! D23 D(9,1,11,12) 10.5094 -DE/DX = 0.0 ! ! D24 D(9,1,11,13) -169.9624 -DE/DX = 0.0 ! ! D25 D(4,2,3,6) -30.1844 -DE/DX = 0.0 ! ! D26 D(4,2,3,9) 27.2409 -DE/DX = 0.0 ! ! D27 D(3,2,4,7) 13.9016 -DE/DX = 0.0 ! ! D28 D(3,2,4,8) -56.1055 -DE/DX = 0.0 ! ! D29 D(10,2,5,6) 0.9732 -DE/DX = 0.0 ! ! D30 D(10,2,5,7) -58.4306 -DE/DX = 0.0 ! ! D31 D(5,2,10,8) 87.4672 -DE/DX = 0.0 ! ! D32 D(5,2,10,9) 15.74 -DE/DX = 0.0 ! ! D33 D(9,3,5,4) -46.037 -DE/DX = 0.0 ! ! D34 D(9,3,5,7) 11.7126 -DE/DX = 0.0 ! ! D35 D(10,3,5,4) 15.2956 -DE/DX = 0.0 ! ! D36 D(10,3,5,7) 73.0451 -DE/DX = 0.0 ! ! D37 D(2,3,6,1) 102.276 -DE/DX = 0.0 ! ! D38 D(2,3,6,7) 35.4238 -DE/DX = 0.0 ! ! D39 D(10,3,6,1) 65.0033 -DE/DX = 0.0 ! ! D40 D(10,3,6,7) -1.8489 -DE/DX = 0.0 ! ! D41 D(2,3,9,1) -116.0739 -DE/DX = 0.0 ! ! D42 D(2,3,9,8) 5.4919 -DE/DX = 0.0 ! ! D43 D(5,3,9,1) -74.5048 -DE/DX = 0.0 ! ! D44 D(5,3,9,8) 47.0609 -DE/DX = 0.0 ! ! D45 D(5,3,10,4) -14.6106 -DE/DX = 0.0 ! ! D46 D(5,3,10,8) -83.571 -DE/DX = 0.0 ! ! D47 D(6,3,10,4) 36.3706 -DE/DX = 0.0 ! ! D48 D(6,3,10,8) -32.5897 -DE/DX = 0.0 ! ! D49 D(8,4,5,3) 32.0343 -DE/DX = 0.0 ! ! D50 D(8,4,5,6) -36.1106 -DE/DX = 0.0 ! ! D51 D(10,4,5,3) -15.0915 -DE/DX = 0.0 ! ! D52 D(10,4,5,6) -83.2364 -DE/DX = 0.0 ! ! D53 D(2,4,7,1) -66.2283 -DE/DX = 0.0 ! ! D54 D(2,4,7,6) 7.4226 -DE/DX = 0.0 ! ! D55 D(10,4,7,1) -24.9712 -DE/DX = 0.0 ! ! D56 D(10,4,7,6) 48.6796 -DE/DX = 0.0 ! ! D57 D(2,4,8,1) 112.0212 -DE/DX = 0.0 ! ! D58 D(2,4,8,9) 71.5184 -DE/DX = 0.0 ! ! D59 D(5,4,8,1) 42.3787 -DE/DX = 0.0 ! ! D60 D(5,4,8,9) 1.8759 -DE/DX = 0.0 ! ! D61 D(5,4,10,3) 14.8194 -DE/DX = 0.0 ! ! D62 D(5,4,10,9) 75.0711 -DE/DX = 0.0 ! ! D63 D(7,4,10,3) -49.5559 -DE/DX = 0.0 ! ! D64 D(7,4,10,9) 10.6958 -DE/DX = 0.0 ! ! D65 D(2,5,6,1) -57.6646 -DE/DX = 0.0 ! ! D66 D(2,5,6,9) -10.5944 -DE/DX = 0.0 ! ! D67 D(4,5,6,1) 3.3422 -DE/DX = 0.0 ! ! D68 D(4,5,6,9) 50.4124 -DE/DX = 0.0 ! ! D69 D(2,5,7,1) 136.868 -DE/DX = 0.0 ! ! D70 D(2,5,7,8) 34.195 -DE/DX = 0.0 ! ! D71 D(3,5,7,1) 34.1464 -DE/DX = 0.0 ! ! D72 D(3,5,7,8) -68.5266 -DE/DX = 0.0 ! ! D73 D(3,6,7,4) -33.8339 -DE/DX = 0.0 ! ! D74 D(3,6,7,8) 36.7931 -DE/DX = 0.0 ! ! D75 D(9,6,7,4) -83.801 -DE/DX = 0.0 ! ! D76 D(9,6,7,8) -13.174 -DE/DX = 0.0 ! ! D77 D(5,6,9,8) -50.1604 -DE/DX = 0.0 ! ! D78 D(5,6,9,10) 9.7387 -DE/DX = 0.0 ! ! D79 D(7,6,9,8) 13.0661 -DE/DX = 0.0 ! ! D80 D(7,6,9,10) 72.9651 -DE/DX = 0.0 ! ! D81 D(5,7,8,9) 74.1281 -DE/DX = 0.0 ! ! D82 D(5,7,8,10) 11.9043 -DE/DX = 0.0 ! ! D83 D(6,7,8,9) 13.1535 -DE/DX = 0.0 ! ! D84 D(6,7,8,10) -49.0702 -DE/DX = 0.0 ! ! D85 D(4,8,9,3) -34.7176 -DE/DX = 0.0 ! ! D86 D(4,8,9,6) 34.7523 -DE/DX = 0.0 ! ! D87 D(7,8,9,3) -82.3481 -DE/DX = 0.0 ! ! D88 D(7,8,9,6) -12.8782 -DE/DX = 0.0 ! ! D89 D(1,8,10,2) -119.6218 -DE/DX = 0.0 ! ! D90 D(1,8,10,3) 6.9505 -DE/DX = 0.0 ! ! D91 D(7,8,10,2) -79.0716 -DE/DX = 0.0 ! ! D92 D(7,8,10,3) 47.5007 -DE/DX = 0.0 ! ! D93 D(1,9,10,2) 25.2675 -DE/DX = 0.0 ! ! D94 D(1,9,10,4) -16.2265 -DE/DX = 0.0 ! ! D95 D(6,9,10,2) -24.247 -DE/DX = 0.0 ! ! D96 D(6,9,10,4) -65.741 -DE/DX = 0.0 ! ! D97 D(1,11,12,14) 179.5071 -DE/DX = 0.0 ! ! D98 D(1,11,12,15) -0.4905 -DE/DX = 0.0 ! ! D99 D(13,11,12,14) -0.0306 -DE/DX = 0.0 ! ! D100 D(13,11,12,15) 179.9718 -DE/DX = 0.0 ! ! D101 D(1,11,13,16) -179.503 -DE/DX = 0.0 ! ! D102 D(1,11,13,17) 0.5169 -DE/DX = 0.0 ! ! D103 D(12,11,13,16) 0.0321 -DE/DX = 0.0 ! ! D104 D(12,11,13,17) -179.9481 -DE/DX = 0.0 ! ! D105 D(11,12,14,18) 0.0049 -DE/DX = 0.0 ! ! D106 D(11,12,14,19) 179.9873 -DE/DX = 0.0 ! ! D107 D(15,12,14,18) -179.9976 -DE/DX = 0.0 ! ! D108 D(15,12,14,19) -0.0152 -DE/DX = 0.0 ! ! D109 D(11,13,16,18) -0.0078 -DE/DX = 0.0 ! ! D110 D(11,13,16,20) -179.9709 -DE/DX = 0.0 ! ! D111 D(17,13,16,18) 179.9714 -DE/DX = 0.0 ! ! D112 D(17,13,16,20) 0.0083 -DE/DX = 0.0 ! ! D113 D(12,14,18,16) 0.0196 -DE/DX = 0.0 ! ! D114 D(12,14,18,21) -179.9955 -DE/DX = 0.0 ! ! D115 D(19,14,18,16) -179.9625 -DE/DX = 0.0 ! ! D116 D(19,14,18,21) 0.0224 -DE/DX = 0.0 ! ! D117 D(13,16,18,14) -0.0183 -DE/DX = 0.0 ! ! D118 D(13,16,18,21) 179.9969 -DE/DX = 0.0 ! ! D119 D(20,16,18,14) 179.9442 -DE/DX = 0.0 ! ! D120 D(20,16,18,21) -0.0406 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 0 0.000 Angstoms. Leave Link 103 at Sun Aug 3 15:59:34 2008, MaxMem= 1009254400 cpu: 38.2 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 29 0 0.373179 -0.508492 -0.060059 2 29 0 -0.630133 0.596888 6.440154 3 29 0 1.883970 -1.280855 3.988332 4 29 0 -1.596773 1.137237 4.242449 5 29 0 -0.587948 -1.108817 4.301968 6 29 0 0.324203 -1.854794 2.039609 7 29 0 -1.104550 0.102872 2.042962 8 29 0 -0.018244 2.280468 2.577709 9 29 0 1.441156 0.328828 2.067312 10 29 0 0.908498 0.953792 4.511407 11 7 0 0.172652 -0.254385 -2.081486 12 6 0 0.986006 0.609518 -2.749405 13 6 0 -0.765025 -0.948909 -2.783171 14 6 0 0.890475 0.807195 -4.135724 15 1 0 1.718335 1.142099 -2.150137 16 6 0 -0.920711 -0.804822 -4.170600 17 1 0 -1.392014 -1.625506 -2.210499 18 6 0 -0.078996 0.088267 -4.860702 19 1 0 1.559275 1.506200 -4.627921 20 1 0 -1.681930 -1.378231 -4.690092 21 1 0 -0.176115 0.220645 -5.934700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cu 0.000000 2 Cu 6.669428 0.000000 3 Cu 4.389591 3.982218 0.000000 4 Cu 5.010061 2.460951 4.245859 0.000000 5 Cu 4.506820 2.735517 2.497668 2.462931 0.000000 6 Cu 2.494701 5.127017 2.561211 4.182691 2.550837 7 Cu 2.641997 4.450216 3.824973 2.479907 2.614990 8 Cu 3.858668 4.257621 4.276833 2.563219 3.845111 9 Cu 2.523368 4.846014 2.545090 3.822795 3.343318 10 Cu 4.829403 2.492956 2.493752 2.526336 2.556867 11 N 2.047181 8.601598 6.389441 6.712648 6.485141 12 C 2.976254 9.330598 7.055278 7.472300 7.426430 13 C 2.984094 9.352936 7.278778 7.375849 7.089154 14 C 4.313893 10.686705 8.446732 8.745805 8.777897 15 H 2.983676 8.922201 6.601435 7.201051 7.212158 16 C 4.319550 10.706882 8.640661 8.660718 8.484547 17 H 2.998003 8.964000 7.019712 7.022479 6.582226 18 C 4.858679 11.325714 9.166959 9.288237 9.254542 19 H 5.131391 11.319127 9.061618 9.422327 9.549439 20 H 5.139759 11.352962 9.382972 9.280362 9.062368 21 H 5.945147 12.388895 10.245244 10.316626 10.330849 6 7 8 9 10 6 Cu 0.000000 7 Cu 2.423592 0.000000 8 Cu 4.184162 2.491573 0.000000 9 Cu 2.452867 2.555831 2.489830 0.000000 10 Cu 3.786732 3.296914 2.521529 2.578353 0.000000 11 N 4.423540 4.332431 5.307543 4.377415 6.742952 12 C 5.426368 5.252990 5.672630 4.846309 7.269382 13 C 5.026554 4.951069 6.302824 5.479692 7.722164 14 C 6.748450 6.530877 6.932999 6.245777 8.648392 15 H 5.336566 5.160500 5.163731 4.304081 6.713231 16 C 6.420198 6.282202 7.474833 6.765731 9.045218 17 H 4.589269 4.600202 6.330150 5.490532 7.558382 18 C 7.179996 6.979438 7.754959 7.096908 9.463652 19 H 7.568199 7.318878 7.416816 6.798992 9.179106 20 H 7.038505 6.918168 8.305110 7.637422 9.839523 21 H 8.255142 8.032370 8.759503 8.164524 10.527822 11 12 13 14 15 11 N 0.000000 12 C 1.361612 0.000000 13 C 1.361603 2.344343 0.000000 14 C 2.421180 1.403596 2.766583 0.000000 15 H 2.084230 1.085850 3.307585 2.177169 0.000000 16 C 2.421326 2.766898 1.403552 2.424915 3.851926 17 H 2.084418 3.307678 1.085749 3.851530 4.163838 18 C 2.811543 2.421468 2.421261 1.407951 3.418789 19 H 3.392154 2.159050 3.851367 1.085430 2.509439 20 H 3.392245 3.851661 2.159023 3.420625 4.936115 21 H 3.898018 3.412895 3.412742 2.172089 4.331389 16 17 18 19 20 16 C 0.000000 17 H 2.176613 0.000000 18 C 1.407954 3.418276 0.000000 19 H 3.420569 4.935749 2.179140 0.000000 20 H 1.085414 2.508701 2.179247 4.339264 0.000000 21 H 2.172108 4.330861 1.086475 2.524262 2.524466 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Cu10N Framework group C1[X(C5H5Cu10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.3039984 0.0874526 0.0819543 Leave Link 202 at Sun Aug 3 15:59:53 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.39823 -10.27649 -10.27626 -10.25843 -10.24947 Alpha occ. eigenvalues -- -10.24939 -4.28149 -4.28130 -4.28064 -4.28026 Alpha occ. eigenvalues -- -4.27961 -4.27703 -4.27618 -4.27449 -4.27356 Alpha occ. eigenvalues -- -4.25355 -2.79003 -2.78948 -2.78936 -2.78909 Alpha occ. eigenvalues -- -2.78862 -2.78860 -2.78793 -2.78773 -2.78753 Alpha occ. eigenvalues -- -2.78732 -2.78705 -2.78664 -2.78618 -2.78613 Alpha occ. eigenvalues -- -2.78528 -2.78507 -2.78440 -2.78375 -2.78334 Alpha occ. eigenvalues -- -2.78317 -2.78259 -2.78240 -2.78172 -2.78162 Alpha occ. eigenvalues -- -2.78060 -2.78003 -2.77941 -2.76308 -2.75963 Alpha occ. eigenvalues -- -2.75900 -0.99855 -0.85038 -0.81165 -0.67927 Alpha occ. eigenvalues -- -0.67420 -0.57591 -0.52844 -0.51437 -0.47893 Alpha occ. eigenvalues -- -0.45913 -0.44502 -0.41142 -0.36151 -0.34918 Alpha occ. eigenvalues -- -0.33745 -0.30981 -0.30900 -0.30514 -0.30246 Alpha occ. eigenvalues -- -0.29675 -0.29357 -0.29228 -0.29099 -0.28966 Alpha occ. eigenvalues -- -0.28913 -0.28852 -0.28697 -0.28588 -0.27889 Alpha occ. eigenvalues -- -0.27552 -0.27446 -0.27242 -0.26999 -0.26919 Alpha occ. eigenvalues -- -0.26513 -0.26350 -0.26155 -0.26069 -0.25848 Alpha occ. eigenvalues -- -0.25614 -0.25442 -0.25382 -0.25237 -0.25098 Alpha occ. eigenvalues -- -0.24969 -0.24884 -0.24708 -0.24505 -0.24379 Alpha occ. eigenvalues -- -0.24283 -0.24256 -0.24124 -0.23952 -0.23900 Alpha occ. eigenvalues -- -0.23744 -0.23707 -0.23614 -0.23458 -0.23401 Alpha occ. eigenvalues -- -0.23214 -0.23106 -0.22951 -0.22894 -0.22783 Alpha occ. eigenvalues -- -0.22427 -0.22219 -0.21395 -0.19442 -0.17253 Alpha occ. eigenvalues -- -0.14140 Alpha virt. eigenvalues -- -0.08232 -0.07486 -0.06569 -0.06415 -0.06029 Alpha virt. eigenvalues -- -0.05809 -0.03505 -0.02646 -0.00241 0.00029 Alpha virt. eigenvalues -- 0.00150 0.00553 0.01320 0.01784 0.02565 Alpha virt. eigenvalues -- 0.03091 0.03613 0.04031 0.04123 0.04199 Alpha virt. eigenvalues -- 0.04611 0.04777 0.05157 0.05989 0.06655 Alpha virt. eigenvalues -- 0.06860 0.07092 0.07184 0.07701 0.07861 Alpha virt. eigenvalues -- 0.08061 0.08210 0.08362 0.08669 0.08789 Alpha virt. eigenvalues -- 0.09069 0.09264 0.09393 0.09505 0.10066 Alpha virt. eigenvalues -- 0.10295 0.10516 0.11169 0.11551 0.11919 Alpha virt. eigenvalues -- 0.12064 0.12414 0.12756 0.13714 0.14793 Alpha virt. eigenvalues -- 0.14916 0.15195 0.15722 0.17414 0.17743 Alpha virt. eigenvalues -- 0.18097 0.19977 0.22278 0.22335 0.22908 Alpha virt. eigenvalues -- 0.23322 0.24056 0.24587 0.24799 0.26950 Alpha virt. eigenvalues -- 0.27542 0.28513 0.29332 0.29512 0.29773 Alpha virt. eigenvalues -- 0.30788 0.30928 0.31312 0.31810 0.31923 Alpha virt. eigenvalues -- 0.33076 0.33403 0.34332 0.34900 0.36250 Alpha virt. eigenvalues -- 0.37467 0.38098 0.38386 0.40066 0.40626 Alpha virt. eigenvalues -- 0.42511 0.42999 0.44006 0.47102 0.54533 Alpha virt. eigenvalues -- 0.55117 0.59988 0.61294 0.61531 0.63780 Alpha virt. eigenvalues -- 0.66209 0.67331 0.68995 0.69726 0.70747 Alpha virt. eigenvalues -- 0.72181 0.73036 0.74338 0.74603 0.75068 Alpha virt. eigenvalues -- 0.76811 0.77555 0.79833 0.81578 0.82852 Alpha virt. eigenvalues -- 0.83420 0.85828 0.87153 0.87705 0.88887 Alpha virt. eigenvalues -- 0.89760 0.91161 0.91282 0.92066 0.94793 Alpha virt. eigenvalues -- 0.96632 0.99673 1.00842 1.01942 1.02555 Alpha virt. eigenvalues -- 1.03985 1.05624 1.07226 1.07887 1.09260 Alpha virt. eigenvalues -- 1.09767 1.10314 1.10946 1.12729 1.13296 Alpha virt. eigenvalues -- 1.14966 1.17075 1.18138 1.19018 1.19770 Alpha virt. eigenvalues -- 1.22501 1.23887 1.25284 1.28918 1.30287 Alpha virt. eigenvalues -- 1.30455 1.31879 1.33469 1.34400 1.35667 Alpha virt. eigenvalues -- 1.35974 1.36493 1.38001 1.40284 1.40651 Alpha virt. eigenvalues -- 1.46650 1.49470 1.68052 1.71510 2.01199 Alpha virt. eigenvalues -- 2.07505 2.16533 2.35971 2.47257 2.98529 Alpha virt. eigenvalues -- 3.80297 5.24796 7.08478 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.22219 -0.21395 -0.19442 -0.17253 -0.14140 1 1 Cu 1S 0.00018 0.00055 0.00014 0.00008 0.00254 2 2S -0.00278 0.08304 0.03126 -0.07834 0.22758 3 3S 0.00534 -0.02935 -0.02440 0.00085 -0.04272 4 4PX 0.00357 -0.00074 0.00371 -0.01113 -0.01281 5 4PY 0.00315 0.00381 -0.01085 -0.01212 0.00676 6 4PZ 0.00016 -0.03397 -0.01500 0.01710 -0.03972 7 5PX -0.01760 -0.00147 -0.01414 0.03944 0.05030 8 5PY -0.01423 -0.00448 0.03335 0.03612 -0.02322 9 5PZ 0.00244 0.04327 0.02840 -0.02907 0.07327 10 6PX 0.01835 -0.00144 -0.00477 -0.00931 -0.04717 11 6PY 0.01467 -0.00066 -0.00319 -0.00778 -0.00326 12 6PZ 0.00318 0.02413 0.00580 0.00964 -0.05302 13 7D 0 0.00863 0.22341 0.10770 -0.03933 0.10110 14 7D+1 0.09538 0.06412 0.05500 -0.06888 -0.01782 15 7D-1 0.06801 -0.04233 -0.12159 -0.04772 -0.01083 16 7D+2 0.03781 -0.02756 0.02332 0.00683 0.00618 17 7D-2 0.02596 -0.01162 -0.00898 0.01043 -0.02186 18 8D 0 0.00304 0.07665 0.03695 -0.01527 0.03734 19 8D+1 0.03015 0.02153 0.01813 -0.02270 -0.00421 20 8D-1 0.02150 -0.01489 -0.04035 -0.01499 -0.00524 21 8D+2 0.01164 -0.00807 0.00634 0.00176 0.00188 22 8D-2 0.00839 -0.00362 -0.00272 0.00288 -0.00535 23 2 Cu 1S -0.00032 0.00208 0.00054 0.00077 0.00269 24 2S 0.00991 -0.19211 -0.08667 -0.08670 0.31992 25 3S -0.00007 -0.04084 -0.01128 -0.01212 0.12453 26 4PX -0.00885 -0.00052 0.00693 -0.01359 -0.00160 27 4PY -0.00003 0.00069 -0.01037 -0.00429 -0.00877 28 4PZ 0.00047 -0.01502 -0.00197 -0.00649 0.00045 29 5PX 0.06024 0.00546 -0.01991 0.04662 0.00076 30 5PY 0.00168 -0.00548 0.03163 0.01537 0.02930 31 5PZ 0.00288 0.00971 -0.00771 0.00403 0.05550 32 6PX 0.01309 -0.00482 0.00368 -0.00769 -0.00620 33 6PY -0.00200 0.01163 -0.00020 -0.00560 -0.00369 34 6PZ -0.00064 0.01193 -0.00417 -0.01320 0.06007 35 7D 0 0.07308 0.00994 -0.06617 0.02893 0.02182 36 7D+1 0.55058 0.04301 -0.07091 0.09952 0.00263 37 7D-1 0.00762 -0.03168 0.12120 0.03082 0.04170 38 7D+2 -0.13394 -0.00553 0.03565 -0.00679 -0.01848 39 7D-2 -0.19755 0.03434 -0.04848 0.00912 -0.00449 40 8D 0 0.02414 0.00197 -0.02361 0.00788 0.01194 41 8D+1 0.18153 0.01446 -0.02388 0.03365 0.00090 42 8D-1 0.00225 -0.00921 0.04021 0.01041 0.01084 43 8D+2 -0.04399 -0.00203 0.01072 -0.00268 -0.00419 44 8D-2 -0.06519 0.01065 -0.01503 0.00258 -0.00109 45 3 Cu 1S 0.00053 -0.00052 -0.00014 0.00109 0.00000 46 2S -0.02127 0.04826 -0.24316 0.17358 -0.12435 47 3S 0.00957 0.01598 -0.02584 0.06418 -0.00854 48 4PX -0.00113 -0.00252 -0.01067 -0.01365 -0.01503 49 4PY 0.00157 0.00662 -0.00482 -0.02379 -0.00928 50 4PZ 0.00472 0.02104 0.00309 0.00111 -0.00090 51 5PX 0.00012 0.01509 0.00163 0.05896 0.02984 52 5PY -0.00118 -0.02530 0.03542 0.06249 0.04122 53 5PZ -0.01464 -0.07045 -0.02676 0.00446 -0.02028 54 6PX -0.00484 0.00231 -0.01809 0.01008 -0.00644 55 6PY 0.00509 0.00953 -0.00475 -0.00229 0.01478 56 6PZ -0.01441 0.00581 -0.01047 0.01169 -0.01025 57 7D 0 -0.04750 -0.14564 0.01010 0.01784 -0.07311 58 7D+1 -0.00162 -0.14507 -0.04738 0.02964 0.03066 59 7D-1 0.11822 0.08406 0.07475 0.04123 -0.00799 60 7D+2 -0.04585 -0.00023 0.04096 0.12585 0.03222 61 7D-2 0.00480 -0.10385 0.05475 0.01286 0.02348 62 8D 0 -0.01469 -0.04833 0.00393 0.00426 -0.02099 63 8D+1 -0.00157 -0.04805 -0.01563 0.01091 0.00897 64 8D-1 0.03796 0.02771 0.02415 0.01304 -0.00210 65 8D+2 -0.01479 -0.00056 0.01398 0.04193 0.01040 66 8D-2 0.00094 -0.03470 0.01943 0.00378 0.00889 67 4 Cu 1S 0.00159 0.00167 -0.00071 -0.00019 0.00018 68 2S 0.04376 -0.16679 0.10243 -0.13398 -0.04452 69 3S 0.08041 0.09519 -0.02637 -0.01764 -0.00404 70 4PX 0.00509 0.00579 -0.00055 -0.01428 -0.00786 71 4PY 0.00123 -0.00012 -0.01643 -0.02253 -0.00649 72 4PZ -0.00878 0.01706 0.02794 0.00431 -0.05638 73 5PX -0.01448 0.01232 -0.01381 0.05531 0.02785 74 5PY -0.00002 -0.01260 0.04924 0.05714 0.01674 75 5PZ 0.05025 -0.05708 -0.07763 -0.00742 0.16081 76 6PX -0.00640 -0.00720 -0.00004 0.01248 0.00991 77 6PY -0.00387 -0.02486 0.01835 -0.00992 -0.00037 78 6PZ -0.01049 -0.05215 0.01445 -0.02288 0.04546 79 7D 0 -0.31420 0.04693 -0.04636 0.03220 -0.02482 80 7D+1 -0.05769 0.13285 0.10107 0.04351 -0.06726 81 7D-1 0.01897 -0.07964 0.01714 0.04535 0.04691 82 7D+2 0.05985 0.01227 -0.01002 -0.09825 -0.04117 83 7D-2 -0.00039 0.04178 -0.11001 -0.03309 -0.00203 84 8D 0 -0.10104 0.01447 -0.01584 0.01087 -0.00721 85 8D+1 -0.01803 0.04332 0.03372 0.01416 -0.02172 86 8D-1 0.00555 -0.02654 0.00423 0.01403 0.01521 87 8D+2 0.01943 0.00447 -0.00434 -0.03261 -0.01310 88 8D-2 -0.00102 0.01496 -0.03786 -0.00980 -0.00104 89 5 Cu 1S 0.00030 0.00045 0.00166 -0.00066 -0.00023 90 2S 0.01254 -0.06286 -0.14999 -0.14981 -0.14658 91 3S 0.00968 0.04469 0.06679 -0.00255 0.03857 92 4PX 0.00765 -0.00955 0.02387 -0.03030 0.00477 93 4PY -0.00167 0.01975 -0.01514 0.00052 -0.01511 94 4PZ -0.00109 0.02474 0.00740 -0.00927 -0.03695 95 5PX -0.02340 0.02933 -0.05078 0.08985 -0.00183 96 5PY 0.00705 -0.04718 0.05673 0.01623 0.05752 97 5PZ 0.01127 -0.08103 -0.03351 0.02166 0.09048 98 6PX 0.00374 0.01101 -0.00853 0.01552 0.04743 99 6PY -0.02467 -0.00841 0.03615 0.03402 -0.00333 100 6PZ -0.01628 -0.01318 -0.02191 -0.01279 -0.01721 101 7D 0 -0.01540 -0.12957 -0.02365 0.10879 -0.04886 102 7D+1 0.07709 0.07296 -0.04476 0.02938 0.01882 103 7D-1 -0.05995 0.09601 0.12917 0.02989 -0.08136 104 7D+2 0.06365 -0.15077 0.12952 -0.05580 0.02956 105 7D-2 0.15863 -0.01862 0.00302 -0.09600 -0.04386 106 8D 0 -0.00554 -0.04271 -0.00545 0.03597 -0.01318 107 8D+1 0.02416 0.02474 -0.01521 0.00948 0.00556 108 8D-1 -0.01886 0.03030 0.04179 0.00971 -0.02645 109 8D+2 0.02022 -0.05008 0.04418 -0.01857 0.00967 110 8D-2 0.05095 -0.00621 0.00314 -0.03120 -0.01282 111 6 Cu 1S 0.00014 -0.00207 0.00036 0.00011 -0.00093 112 2S -0.00509 0.17375 -0.10682 -0.14786 0.02701 113 3S 0.00564 -0.05557 0.01834 -0.02412 -0.01306 114 4PX 0.00024 -0.00480 0.01132 -0.02808 -0.01340 115 4PY -0.00241 -0.00932 -0.01193 0.00143 -0.01562 116 4PZ 0.00123 0.01280 0.02409 -0.01168 0.05798 117 5PX -0.00034 0.01102 -0.02776 0.08033 0.03706 118 5PY 0.01101 0.00079 0.04302 0.01081 0.03608 119 5PZ 0.00380 -0.05636 -0.06393 0.03026 -0.16482 120 6PX 0.00393 0.02462 -0.02124 0.01098 0.00798 121 6PY 0.00981 -0.01717 0.02147 0.01681 -0.00379 122 6PZ -0.02827 -0.00235 -0.01125 0.03171 -0.04816 123 7D 0 0.11418 -0.02554 0.08399 0.01193 0.01813 124 7D+1 -0.04940 0.00486 0.06158 -0.07142 -0.00763 125 7D-1 -0.00456 0.17817 0.05675 -0.04602 0.09791 126 7D+2 0.01188 0.00111 0.10157 0.02085 0.04174 127 7D-2 0.02659 -0.05262 0.04775 -0.09908 -0.04377 128 8D 0 0.03691 -0.00985 0.02868 0.00536 0.00449 129 8D+1 -0.01542 0.00104 0.01937 -0.02275 -0.00240 130 8D-1 -0.00136 0.05663 0.01973 -0.01542 0.03143 131 8D+2 0.00450 -0.00156 0.03469 0.00883 0.01164 132 8D-2 0.00810 -0.01817 0.01768 -0.03335 -0.01442 133 7 Cu 1S 0.00008 -0.00134 -0.00201 -0.00022 -0.00119 134 2S -0.00919 0.06350 0.14985 -0.17627 -0.10514 135 3S -0.00048 -0.07959 -0.07589 0.01719 0.07040 136 4PX -0.00264 -0.01736 0.00022 -0.01468 -0.02407 137 4PY -0.00050 0.01699 -0.03132 -0.02710 0.01238 138 4PZ -0.00023 0.01964 0.00382 0.00202 0.04492 139 5PX 0.00966 0.03349 -0.01940 0.06122 0.07870 140 5PY 0.00927 -0.04048 0.07685 0.06693 -0.02499 141 5PZ 0.01341 -0.06346 -0.02630 0.00268 -0.11682 142 6PX 0.00877 0.03503 -0.04079 0.05397 0.00439 143 6PY 0.00091 -0.05645 0.04587 -0.00727 0.00875 144 6PZ -0.02581 -0.07497 -0.00980 0.01830 0.09397 145 7D 0 0.02399 0.20144 0.03871 0.08200 0.00058 146 7D+1 -0.05046 0.05582 0.07533 -0.07858 0.06678 147 7D-1 0.10939 0.02655 -0.11438 -0.01290 -0.04017 148 7D+2 -0.04673 -0.05976 0.04182 -0.05217 -0.06610 149 7D-2 -0.11897 0.13414 -0.11083 -0.09369 0.00651 150 8D 0 0.00812 0.06520 0.00992 0.02771 -0.00039 151 8D+1 -0.01688 0.01698 0.02331 -0.02556 0.02277 152 8D-1 0.03450 0.01043 -0.03724 -0.00460 -0.01345 153 8D+2 -0.01507 -0.01975 0.01243 -0.01671 -0.01978 154 8D-2 -0.03797 0.04402 -0.03963 -0.03058 0.00343 155 8 Cu 1S -0.00008 0.00019 0.00016 0.00109 0.00025 156 2S 0.00723 -0.03341 0.25800 0.16624 -0.09004 157 3S 0.00439 -0.00726 0.04161 0.05622 -0.03816 158 4PX -0.00356 -0.00815 0.00890 -0.02821 -0.01926 159 4PY 0.00030 0.00627 0.00702 -0.00017 -0.00625 160 4PZ 0.00108 0.01763 0.00471 -0.00595 0.00725 161 5PX 0.00958 0.02608 -0.02709 0.08744 0.05876 162 5PY 0.00231 -0.02314 0.01848 0.01965 0.00925 163 5PZ -0.00466 -0.06132 -0.02739 0.01458 -0.01023 164 6PX 0.01287 -0.00834 0.00677 -0.00437 -0.01342 165 6PY 0.00263 0.00221 0.01941 0.01026 -0.00967 166 6PZ 0.01185 0.00480 0.00285 -0.00846 0.00822 167 7D 0 0.01744 0.12326 -0.00022 0.00124 -0.06301 168 7D+1 0.05249 -0.01914 0.02946 -0.04794 0.00740 169 7D-1 -0.00513 -0.13869 -0.07336 0.02425 -0.04757 170 7D+2 -0.01848 0.09038 -0.04002 -0.04242 0.01418 171 7D-2 0.07602 0.08314 -0.05240 0.11956 0.05077 172 8D 0 0.00567 0.04075 -0.00070 -0.00121 -0.01848 173 8D+1 0.01594 -0.00626 0.00960 -0.01566 0.00206 174 8D-1 -0.00161 -0.04623 -0.02515 0.00655 -0.01447 175 8D+2 -0.00586 0.03001 -0.01415 -0.01471 0.00571 176 8D-2 0.02421 0.02789 -0.01823 0.03969 0.01708 177 9 Cu 1S -0.00014 -0.00229 -0.00037 0.00046 0.00120 178 2S 0.01061 0.12643 0.04425 0.17508 0.12269 179 3S -0.02507 -0.11355 -0.01977 -0.03867 0.02829 180 4PX -0.00115 0.00518 0.01988 -0.02011 -0.00152 181 4PY -0.00358 0.01843 -0.03081 -0.02424 0.00985 182 4PZ -0.00125 0.01469 0.01627 -0.03085 0.04393 183 5PX 0.00963 0.00837 -0.04749 0.07061 0.01412 184 5PY 0.01079 -0.03962 0.08062 0.06640 -0.01141 185 5PZ -0.00984 -0.06322 -0.04746 0.07257 -0.11935 186 6PX 0.00739 0.01790 -0.00440 0.03933 0.00638 187 6PY 0.02610 0.00664 0.00185 0.02063 -0.00146 188 6PZ 0.04748 -0.04720 -0.04438 -0.02294 -0.14127 189 7D 0 -0.16360 0.02970 0.08656 -0.07922 -0.03264 190 7D+1 0.01177 -0.14788 0.01265 0.00115 -0.06987 191 7D-1 -0.14875 -0.04501 -0.13941 0.01101 -0.07542 192 7D+2 0.01028 0.04542 -0.07199 0.06634 0.01378 193 7D-2 -0.02646 -0.14601 0.08900 0.11271 -0.03799 194 8D 0 -0.05318 0.00853 0.02738 -0.02658 -0.01187 195 8D+1 0.00384 -0.04587 0.00414 0.00211 -0.02342 196 8D-1 -0.04777 -0.01245 -0.04514 0.00435 -0.02397 197 8D+2 0.00283 0.01442 -0.02482 0.02008 0.00404 198 8D-2 -0.00800 -0.04861 0.03059 0.03727 -0.01114 199 10 Cu 1S -0.00176 0.00159 0.00003 0.00019 0.00210 200 2S -0.03222 -0.11223 -0.03716 0.18898 0.06193 201 3S -0.08947 0.11760 0.02438 -0.06595 0.09409 202 4PX 0.00283 -0.01895 0.01250 -0.03126 0.00728 203 4PY -0.00014 0.00570 -0.03290 -0.00485 -0.01087 204 4PZ 0.00947 0.01921 0.01964 0.02555 -0.03716 205 5PX 0.00454 0.03408 -0.03582 0.10028 -0.02223 206 5PY -0.00043 -0.02860 0.08127 0.02791 0.02742 207 5PZ -0.05546 -0.07262 -0.05456 -0.05337 0.10032 208 6PX -0.02208 -0.00788 0.02342 0.02573 0.05354 209 6PY -0.01842 -0.00765 -0.01460 0.03550 0.02141 210 6PZ 0.03890 -0.03465 -0.02396 0.03027 -0.02068 211 7D 0 0.29010 -0.02438 -0.09831 -0.05300 -0.06111 212 7D+1 -0.24169 -0.08363 -0.11100 0.02365 0.09856 213 7D-1 -0.00088 -0.11156 0.10931 0.02875 0.01314 214 7D+2 -0.00251 0.13619 -0.08367 0.06179 -0.03801 215 7D-2 0.01872 0.04512 0.01934 0.09889 -0.00547 216 8D 0 0.09351 -0.00768 -0.03203 -0.01865 -0.01863 217 8D+1 -0.07676 -0.02536 -0.03670 0.00570 0.03245 218 8D-1 -0.00023 -0.03564 0.03544 0.00790 0.00525 219 8D+2 -0.00136 0.04528 -0.02859 0.02075 -0.01148 220 8D-2 0.00548 0.01553 0.00713 0.03130 -0.00133 221 11 N 1S 0.00011 0.01678 0.00869 -0.00729 0.02010 222 2S -0.00028 -0.03609 -0.01878 0.01605 -0.04454 223 3S 0.00044 -0.07004 -0.03879 0.03514 -0.10728 224 4PX 0.00245 -0.00743 -0.00128 0.00106 -0.00692 225 4PY 0.00221 0.01144 0.00096 -0.00619 0.00875 226 4PZ -0.00088 -0.09727 -0.04949 0.03587 -0.09244 227 5PX -0.00627 -0.00914 -0.00221 0.00907 -0.00314 228 5PY -0.00561 0.00851 0.00615 0.00098 0.00997 229 5PZ -0.00073 -0.07922 -0.03660 0.03224 -0.07775 230 12 C 1S -0.00130 -0.00377 -0.00078 0.00320 0.00048 231 2S 0.00373 0.00828 0.00154 -0.00744 -0.00110 232 3S 0.01091 0.00640 -0.00760 -0.01852 -0.04130 233 4PX -0.00176 -0.01198 0.00291 0.00436 -0.03107 234 4PY -0.00296 -0.01696 -0.02019 0.00668 -0.01353 235 4PZ 0.00439 0.01717 0.00168 -0.01053 -0.00053 236 5PX -0.00078 0.00263 0.00363 -0.00570 -0.01376 237 5PY -0.00232 -0.00111 -0.01035 -0.00074 -0.01022 238 5PZ 0.00449 0.01112 0.00723 -0.01373 0.03783 239 13 C 1S 0.00120 -0.00330 -0.00241 -0.00180 -0.00136 240 2S -0.00349 0.00677 0.00541 0.00452 0.00348 241 3S -0.01037 0.00286 0.00791 0.03127 -0.02442 242 4PX -0.00200 0.01684 0.01942 -0.00880 0.01521 243 4PY -0.00147 0.00948 -0.00641 -0.00795 0.02659 244 4PZ -0.00422 0.01613 0.00733 0.00499 0.00585 245 5PX -0.00280 0.00123 0.00648 -0.00749 0.00791 246 5PY -0.00181 -0.00496 -0.00684 -0.00467 0.00846 247 5PZ -0.00460 0.00705 0.00493 -0.00995 0.04454 248 14 C 1S 0.00057 0.00377 0.00147 -0.00222 0.00249 249 2S -0.00156 -0.01019 -0.00466 0.00626 -0.01045 250 3S -0.00212 -0.01216 -0.00012 0.00454 0.02219 251 4PX 0.00003 -0.00164 -0.00111 0.00127 -0.00323 252 4PY 0.00079 0.00347 0.00154 -0.00231 0.00278 253 4PZ -0.00287 -0.02532 -0.01002 0.01191 -0.01328 254 5PX 0.00024 -0.00087 0.00110 0.00306 -0.00535 255 5PY 0.00057 0.00079 0.00000 0.00025 -0.00389 256 5PZ -0.00028 -0.01236 -0.00157 0.00666 0.00543 257 15 H 1S 0.00083 0.01104 0.00424 -0.00537 0.00496 258 2S -0.00118 0.01699 0.01141 -0.00007 0.02729 259 16 C 1S -0.00053 0.00357 0.00217 -0.00015 0.00324 260 2S 0.00137 -0.00961 -0.00612 0.00176 -0.01248 261 3S 0.00192 -0.01167 -0.00649 -0.01180 0.01968 262 4PX 0.00056 -0.00314 -0.00186 -0.00050 -0.00283 263 4PY -0.00001 0.00318 0.00198 0.00015 0.00431 264 4PZ 0.00251 -0.02420 -0.01330 0.00237 -0.01662 265 5PX 0.00121 -0.00103 0.00107 -0.00038 0.00476 266 5PY 0.00106 0.00307 0.00074 0.00160 0.00618 267 5PZ -0.00080 -0.01395 -0.00688 -0.00397 0.00338 268 17 H 1S -0.00075 0.01073 0.00591 -0.00016 0.00653 269 2S 0.00212 0.01728 0.00887 -0.01365 0.02184 270 18 C 1S 0.00001 0.00072 0.00047 -0.00067 0.00255 271 2S -0.00002 -0.00274 -0.00186 0.00212 -0.00726 272 3S -0.00108 -0.00799 -0.00345 0.00597 -0.02613 273 4PX -0.00011 -0.00113 -0.01144 -0.00145 0.00632 274 4PY 0.00049 0.00137 0.01158 -0.00227 -0.00857 275 4PZ 0.00002 0.00117 0.00225 0.00100 -0.00671 276 5PX 0.00124 0.00145 -0.00583 0.00010 0.00579 277 5PY 0.00122 0.00014 0.00807 0.00014 -0.00669 278 5PZ 0.00091 0.01171 0.00558 -0.00270 -0.00100 279 19 H 1S 0.00070 0.00700 0.00320 -0.00269 0.00632 280 2S 0.00133 0.01153 0.00604 -0.00583 0.01854 281 20 H 1S -0.00058 0.00682 0.00343 -0.00224 0.00623 282 2S -0.00059 0.01086 0.00673 -0.00440 0.01861 283 21 H 1S -0.00004 -0.00397 -0.00165 0.00063 -0.00021 284 2S 0.00069 0.00259 0.00102 -0.00227 0.00765 117 118 119 120 121 V V V V V EIGENVALUES -- -0.08232 -0.07486 -0.06569 -0.06415 -0.06029 1 1 Cu 1S -0.00003 0.00024 -0.00055 -0.00058 -0.00057 2 2S 0.00818 -0.00796 -0.00731 -0.01723 -0.02150 3 3S -0.01547 -0.02447 -0.10332 0.10518 0.06692 4 4PX 0.02333 -0.00290 0.03174 -0.00246 -0.01506 5 4PY -0.02793 0.01018 0.02224 0.03001 -0.00209 6 4PZ -0.00745 0.00342 0.00097 0.00073 0.00241 7 5PX -0.07970 -0.00099 -0.09932 0.01379 0.05185 8 5PY 0.10429 -0.04734 -0.09447 -0.09207 0.00777 9 5PZ 0.01054 0.02496 -0.01884 0.01628 0.00150 10 6PX -0.04717 0.04792 -0.14831 0.02286 -0.05030 11 6PY -0.00348 -0.01912 -0.05357 -0.12066 0.07673 12 6PZ -0.00193 -0.02739 -0.01418 0.08051 0.00824 13 7D 0 0.02226 0.04007 0.00427 -0.04601 -0.01863 14 7D+1 -0.03113 -0.05867 0.06212 -0.02780 -0.03402 15 7D-1 0.03408 0.07147 0.02732 0.07463 0.00346 16 7D+2 -0.00931 0.01612 0.02719 -0.00099 0.03721 17 7D-2 0.01122 0.02349 -0.00309 -0.00289 -0.01511 18 8D 0 0.00702 0.01097 0.00052 -0.01223 -0.00526 19 8D+1 -0.00870 -0.01888 0.01926 -0.00908 -0.00970 20 8D-1 0.00988 0.02203 0.00704 0.02307 0.00183 21 8D+2 -0.00218 0.00417 0.00625 0.00046 0.00694 22 8D-2 0.00343 0.00636 -0.00040 -0.00027 -0.00403 23 2 Cu 1S 0.00028 0.00163 0.00088 -0.00431 -0.00078 24 2S 0.02061 0.03232 0.01628 -0.10429 -0.01076 25 3S 0.01922 0.02609 0.10130 -0.03158 -0.01959 26 4PX -0.00933 0.01231 -0.03457 0.00101 0.01321 27 4PY 0.01259 -0.02141 -0.01123 -0.03068 0.00244 28 4PZ -0.00209 -0.00869 -0.00554 0.02721 0.00634 29 5PX 0.03481 -0.05540 0.12356 0.00800 -0.04151 30 5PY -0.04060 0.06853 0.01994 0.11319 -0.01441 31 5PZ 0.01407 0.02563 0.00767 -0.12911 -0.02250 32 6PX 0.02964 0.02173 0.09413 0.00466 -0.04262 33 6PY -0.02637 0.07606 0.05474 0.05133 -0.04780 34 6PZ 0.00940 0.03292 0.01313 -0.09224 -0.03104 35 7D 0 0.00356 0.02183 0.01302 -0.04803 -0.01341 36 7D+1 0.02371 -0.02868 0.07344 -0.00225 -0.02244 37 7D-1 -0.03538 0.05860 0.02875 0.05287 -0.00432 38 7D+2 -0.00019 0.00321 0.00559 -0.02853 0.01094 39 7D-2 -0.00539 0.01702 -0.02264 -0.01070 -0.00230 40 8D 0 0.00117 0.00758 0.00481 -0.01437 -0.00407 41 8D+1 0.00741 -0.00851 0.02300 -0.00125 -0.00745 42 8D-1 -0.01126 0.01847 0.01052 0.01640 -0.00073 43 8D+2 -0.00002 0.00080 0.00066 -0.00809 0.00308 44 8D-2 -0.00142 0.00468 -0.00700 -0.00295 -0.00036 45 3 Cu 1S -0.00131 0.00560 -0.00337 -0.00552 -0.00332 46 2S -0.02719 0.13266 -0.11185 -0.10361 -0.06638 47 3S 0.00703 0.08626 -0.02270 -0.04610 0.03463 48 4PX 0.00859 -0.01923 0.02902 -0.00113 0.01010 49 4PY -0.01550 0.04298 0.00834 -0.03056 0.00144 50 4PZ -0.01754 0.01733 -0.02103 0.03496 0.01569 51 5PX -0.03198 0.08875 -0.12929 -0.02228 -0.05932 52 5PY 0.05742 -0.16687 -0.00427 0.12506 0.01242 53 5PZ 0.05640 -0.05364 0.06670 -0.12512 -0.06588 54 6PX -0.02633 0.05860 -0.08420 -0.03644 -0.00608 55 6PY -0.02657 -0.11723 -0.03450 0.04047 -0.02032 56 6PZ -0.00640 -0.04319 0.00212 -0.13526 -0.10784 57 7D 0 0.02393 -0.03775 0.04093 -0.00853 -0.00143 58 7D+1 0.01476 -0.01718 -0.01704 -0.03708 -0.00384 59 7D-1 0.00587 -0.02517 -0.04905 0.00675 0.01366 60 7D+2 -0.00530 -0.00051 -0.00640 0.03360 -0.00776 61 7D-2 0.01857 -0.04412 -0.01770 0.02651 -0.00542 62 8D 0 0.00713 -0.01163 0.01289 -0.00267 -0.00033 63 8D+1 0.00440 -0.00427 -0.00451 -0.01094 -0.00188 64 8D-1 0.00114 -0.00689 -0.01250 0.00444 0.00380 65 8D+2 -0.00151 -0.00015 -0.00368 0.00990 -0.00241 66 8D-2 0.00574 -0.01436 -0.00511 0.00807 -0.00147 67 4 Cu 1S -0.00266 0.00562 -0.00569 0.00220 0.00037 68 2S -0.11002 0.12936 -0.20808 0.14658 0.02765 69 3S -0.03924 -0.00547 -0.03498 -0.11376 -0.09837 70 4PX -0.00598 0.01733 -0.03643 -0.01777 -0.00232 71 4PY 0.01984 -0.04720 -0.02006 -0.00482 0.00825 72 4PZ -0.00092 -0.00394 -0.00181 -0.00375 -0.00917 73 5PX 0.03918 -0.08634 0.16634 0.01333 -0.00065 74 5PY -0.07670 0.17773 0.02908 0.03430 -0.01883 75 5PZ -0.00062 0.02619 -0.01981 0.01331 0.04468 76 6PX 0.08483 -0.10147 0.15079 -0.02325 0.03890 77 6PY -0.04302 0.02869 0.04934 -0.00692 -0.02452 78 6PZ 0.10439 -0.01646 0.08371 -0.00312 0.09376 79 7D 0 -0.00489 -0.02264 0.03552 0.05669 0.01940 80 7D+1 -0.00590 -0.00151 -0.01406 0.00331 0.01533 81 7D-1 -0.00524 0.02764 0.00058 -0.05378 0.00171 82 7D+2 -0.00221 0.00467 -0.02542 -0.03712 0.00771 83 7D-2 0.02608 -0.04939 -0.03395 -0.00711 0.00335 84 8D 0 -0.00117 -0.00728 0.01085 0.01617 0.00525 85 8D+1 -0.00135 -0.00125 -0.00457 0.00197 0.00487 86 8D-1 -0.00127 0.00694 0.00088 -0.01505 -0.00042 87 8D+2 -0.00083 0.00092 -0.00952 -0.00990 0.00246 88 8D-2 0.00894 -0.01500 -0.00816 -0.00459 0.00042 89 5 Cu 1S 0.00105 -0.00127 0.00140 -0.00487 0.00112 90 2S 0.06514 -0.13814 0.02126 -0.10333 0.06296 91 3S -0.05398 0.10524 -0.02021 -0.05802 -0.03293 92 4PX -0.00369 -0.00516 -0.02109 0.00822 0.00882 93 4PY -0.00377 0.02367 0.02771 -0.03389 -0.00032 94 4PZ -0.00573 0.00003 0.01275 0.03506 0.00260 95 5PX 0.00530 0.03004 0.06651 -0.02229 -0.04212 96 5PY -0.00208 -0.04825 -0.10899 0.12654 -0.01028 97 5PZ 0.02582 -0.01570 -0.05805 -0.13472 0.00797 98 6PX 0.00824 -0.02381 -0.05833 0.00719 0.08901 99 6PY -0.04374 0.09440 0.06097 0.12836 -0.21482 100 6PZ -0.04040 0.10241 0.11062 -0.00070 -0.14077 101 7D 0 -0.01861 0.02159 -0.04034 0.01494 0.00095 102 7D+1 -0.01971 0.02761 -0.02560 0.02089 0.02836 103 7D-1 0.01222 -0.03932 -0.04295 -0.00126 -0.00361 104 7D+2 -0.01115 0.00073 0.03203 0.03854 0.01426 105 7D-2 -0.03267 0.06349 -0.05167 -0.02386 0.00760 106 8D 0 -0.00592 0.00767 -0.01058 0.00366 -0.00072 107 8D+1 -0.00629 0.00841 -0.00792 0.00671 0.00766 108 8D-1 0.00373 -0.01156 -0.01233 0.00104 -0.00084 109 8D+2 -0.00396 0.00190 0.01028 0.01041 0.00322 110 8D-2 -0.01044 0.01907 -0.01484 -0.00669 0.00283 111 6 Cu 1S -0.00321 0.00521 0.00494 0.00220 0.00064 112 2S -0.09455 0.14179 0.17468 0.11994 0.02667 113 3S 0.00194 0.00996 0.01377 -0.11905 -0.00934 114 4PX 0.01919 -0.03072 0.03925 -0.00195 -0.00586 115 4PY -0.01803 0.03753 0.02619 -0.00871 0.00155 116 4PZ -0.00469 0.00011 0.00228 0.01301 -0.00806 117 5PX -0.05566 0.10821 -0.11775 0.01080 0.01487 118 5PY 0.07605 -0.16710 -0.14249 -0.01466 -0.01506 119 5PZ 0.01714 -0.00029 -0.03109 -0.06660 0.02341 120 6PX -0.08738 -0.07562 -0.12835 -0.07579 -0.00105 121 6PY 0.07451 -0.12014 -0.10634 -0.04607 0.05342 122 6PZ -0.04041 -0.01689 -0.00369 0.08004 -0.30366 123 7D 0 0.01331 -0.01011 -0.04537 0.03456 0.00287 124 7D+1 -0.00500 -0.03800 -0.00513 0.01001 0.02515 125 7D-1 0.00264 0.02227 0.00112 -0.05734 -0.01201 126 7D+2 0.02439 -0.03670 0.01447 -0.00596 0.00458 127 7D-2 0.02194 -0.01485 0.04581 -0.01107 -0.01660 128 8D 0 0.00487 -0.00425 -0.01441 0.00934 0.00087 129 8D+1 -0.00204 -0.00928 -0.00103 0.00315 0.00647 130 8D-1 0.00087 0.00746 0.00030 -0.01737 -0.00368 131 8D+2 0.00838 -0.01162 0.00200 -0.00418 0.00095 132 8D-2 0.00755 -0.00496 0.01478 -0.00351 -0.00515 133 7 Cu 1S 0.00076 -0.00120 -0.00068 -0.00276 -0.00257 134 2S 0.08534 -0.11271 -0.01219 -0.03666 -0.07993 135 3S -0.01306 0.17718 0.03137 -0.08386 0.00290 136 4PX -0.00886 0.01544 -0.01201 -0.00575 -0.01106 137 4PY 0.00442 -0.01481 0.02682 0.02854 0.00441 138 4PZ 0.01403 0.00590 0.02021 -0.03091 -0.01714 139 5PX 0.01845 -0.02210 0.05959 0.02195 0.05080 140 5PY -0.01514 0.04560 -0.09575 -0.10933 -0.01817 141 5PZ -0.05051 0.01619 -0.08483 0.09431 0.08105 142 6PX -0.07554 0.09013 -0.05775 0.03926 -0.02794 143 6PY 0.16510 0.03188 0.11191 0.05750 0.14239 144 6PZ 0.12240 -0.05010 0.17737 -0.01895 0.35653 145 7D 0 -0.02250 0.02906 0.03060 -0.02220 0.00223 146 7D+1 -0.00133 0.02354 -0.05234 -0.02234 0.00503 147 7D-1 0.03251 -0.04026 -0.00663 -0.06222 0.01415 148 7D+2 -0.02269 0.04689 0.07524 -0.02134 -0.00955 149 7D-2 -0.02565 0.03687 -0.00893 0.04103 -0.00617 150 8D 0 -0.00747 0.00870 0.00830 -0.00772 0.00088 151 8D+1 -0.00079 0.00778 -0.01534 -0.00709 0.00069 152 8D-1 0.01062 -0.01263 -0.00256 -0.01808 0.00390 153 8D+2 -0.00646 0.01357 0.02221 -0.00436 -0.00288 154 8D-2 -0.00943 0.01291 -0.00376 0.01107 -0.00211 155 8 Cu 1S -0.00187 0.00524 0.00481 -0.00740 -0.00050 156 2S -0.04974 0.11924 0.15301 -0.15542 0.00912 157 3S -0.04200 0.07492 0.06431 -0.04083 -0.02211 158 4PX -0.01237 0.02905 -0.01742 -0.00684 -0.01362 159 4PY 0.01500 -0.03620 -0.02405 0.02073 0.00136 160 4PZ 0.01673 -0.01252 -0.01717 -0.05826 -0.00277 161 5PX 0.04505 -0.10209 0.05301 0.03035 0.04770 162 5PY -0.05771 0.15095 0.12779 -0.12978 -0.00451 163 5PZ -0.05506 0.03938 0.05171 0.22189 0.00780 164 6PX 0.00792 -0.03194 0.07859 0.01049 0.01631 165 6PY -0.02960 0.10813 0.07616 -0.08711 -0.01180 166 6PZ 0.02875 0.05829 -0.03865 0.19131 -0.01080 167 7D 0 0.01235 -0.02664 -0.04417 -0.01672 0.00030 168 7D+1 -0.02091 0.02657 -0.04493 -0.00298 0.01649 169 7D-1 -0.01889 -0.00244 0.01090 0.05447 0.01147 170 7D+2 0.02293 -0.03921 0.01786 0.00156 0.00440 171 7D-2 0.00847 -0.02131 0.01188 0.01326 0.01712 172 8D 0 0.00382 -0.00826 -0.01372 -0.00458 -0.00030 173 8D+1 -0.00566 0.00691 -0.01107 -0.00158 0.00356 174 8D-1 -0.00576 -0.00138 0.00252 0.01829 0.00334 175 8D+2 0.00741 -0.01214 0.00360 0.00087 0.00108 176 8D-2 0.00280 -0.00697 0.00505 0.00367 0.00495 177 9 Cu 1S -0.00032 -0.00077 -0.00542 -0.00008 0.00135 178 2S 0.02564 -0.09982 -0.19753 0.03394 0.07183 179 3S -0.06422 0.09474 0.05686 -0.14679 -0.03552 180 4PX 0.01362 -0.01781 0.02710 -0.00697 -0.00357 181 4PY -0.01416 0.02052 -0.01883 0.02666 -0.00337 182 4PZ 0.00008 0.00958 -0.01266 -0.03218 0.00214 183 5PX -0.02373 0.03142 -0.13099 0.04275 0.02836 184 5PY 0.04187 -0.06898 0.05355 -0.09214 0.01711 185 5PZ -0.00474 -0.01084 0.05444 0.09579 -0.02394 186 6PX 0.00963 -0.03199 -0.16099 -0.05018 0.01392 187 6PY -0.04549 -0.01406 -0.24006 0.02752 0.14928 188 6PZ -0.10578 -0.01074 -0.20745 -0.07621 0.05819 189 7D 0 -0.01827 0.04214 0.01951 -0.02174 0.00704 190 7D+1 -0.01922 -0.01582 0.00667 0.03768 0.02702 191 7D-1 0.01804 0.00793 -0.04785 -0.05907 -0.00076 192 7D+2 -0.04393 0.05606 0.03013 0.00036 0.02006 193 7D-2 -0.01105 0.02997 -0.03459 -0.03808 -0.00259 194 8D 0 -0.00568 0.01274 0.00687 -0.00604 0.00184 195 8D+1 -0.00608 -0.00419 0.00122 0.01168 0.00785 196 8D-1 0.00594 0.00143 -0.01261 -0.01783 0.00036 197 8D+2 -0.01334 0.01657 0.00791 -0.00012 0.00576 198 8D-2 -0.00352 0.00914 -0.01257 -0.01045 -0.00007 199 10 Cu 1S 0.00051 -0.00073 0.00504 0.00287 -0.00127 200 2S 0.04050 -0.11549 0.17196 0.18182 -0.03360 201 3S -0.00985 0.14324 -0.01438 -0.19100 -0.05703 202 4PX -0.00721 0.00635 0.00073 0.01049 0.00994 203 4PY 0.01614 -0.02533 -0.02906 -0.01979 -0.00462 204 4PZ -0.00246 -0.01084 -0.01423 0.01841 0.01344 205 5PX 0.02465 -0.04361 0.01358 0.00417 -0.03748 206 5PY -0.04149 0.05335 0.12255 0.08595 0.02015 207 5PZ 0.00824 0.02213 0.06126 -0.03359 -0.04652 208 6PX 0.09132 0.04814 0.29273 0.12623 -0.05373 209 6PY -0.01387 -0.08687 0.03488 -0.07368 -0.05612 210 6PZ -0.05666 -0.05906 -0.19789 0.01895 0.13284 211 7D 0 -0.02236 0.03226 -0.01679 0.01632 -0.00503 212 7D+1 0.00075 0.00327 -0.02980 -0.00342 0.01278 213 7D-1 0.00466 0.00620 0.03837 -0.05948 -0.00300 214 7D+2 0.01218 -0.00004 0.05947 -0.04450 -0.00539 215 7D-2 -0.03160 0.06924 -0.00792 0.01607 -0.02155 216 8D 0 -0.00655 0.00958 -0.00546 0.00405 -0.00118 217 8D+1 0.00042 0.00146 -0.00781 -0.00113 0.00351 218 8D-1 0.00208 0.00110 0.01005 -0.01770 -0.00147 219 8D+2 0.00373 0.00049 0.01836 -0.01193 -0.00146 220 8D-2 -0.00942 0.02087 -0.00044 0.00494 -0.00614 221 11 N 1S 0.00095 0.00059 0.00002 -0.00634 -0.00348 222 2S -0.00201 -0.00171 -0.00013 0.01538 0.00810 223 3S -0.00542 -0.00546 -0.00065 0.03596 0.02197 224 4PX -0.23953 -0.13654 0.01681 -0.06310 -0.02006 225 4PY 0.26788 0.15349 -0.01256 0.07284 0.02038 226 4PZ 0.05082 0.02902 -0.00353 0.03919 0.01765 227 5PX -0.20908 -0.11897 -0.01296 -0.06061 -0.00840 228 5PY 0.23595 0.12545 -0.03054 0.05005 0.02417 229 5PZ 0.04063 0.03769 -0.00414 0.03140 0.01186 230 12 C 1S 0.00014 -0.00046 -0.00655 -0.00542 0.00231 231 2S -0.00004 0.00072 0.01571 0.01193 -0.00465 232 3S -0.00582 0.00876 0.07706 0.07753 -0.02922 233 4PX 0.17022 0.07585 -0.01645 0.06597 -0.24031 234 4PY -0.19300 -0.08533 0.03514 -0.04172 0.26901 235 4PZ -0.03969 -0.01605 0.02379 0.00340 0.04889 236 5PX 0.12600 0.04932 -0.01013 0.06308 -0.24587 237 5PY -0.13676 -0.07022 0.04147 -0.04424 0.27068 238 5PZ -0.02645 -0.00323 0.02689 -0.02307 0.05132 239 13 C 1S -0.00030 0.00106 0.00686 0.00216 -0.00264 240 2S 0.00087 -0.00317 -0.01612 -0.00444 0.00673 241 3S -0.00055 -0.00670 -0.08729 -0.02473 0.03513 242 4PX 0.17150 0.08416 0.02293 -0.00862 0.24378 243 4PY -0.19064 -0.08908 -0.00645 0.00193 -0.28945 244 4PZ -0.03826 -0.02141 -0.02172 -0.00516 -0.05037 245 5PX 0.12188 0.06830 0.03249 -0.00199 0.24699 246 5PY -0.13892 -0.06443 -0.00460 0.00998 -0.29739 247 5PZ -0.02296 -0.02129 -0.01475 0.00563 -0.05767 248 14 C 1S 0.00000 0.00052 0.00257 -0.00010 -0.00152 249 2S -0.00023 -0.00181 -0.00614 0.00252 0.00416 250 3S 0.00240 0.00002 -0.01797 -0.01572 0.00985 251 4PX 0.10346 0.06068 0.01788 -0.00258 0.25186 252 4PY -0.11582 -0.06809 -0.01643 0.00819 -0.28219 253 4PZ -0.02390 -0.01555 -0.01557 -0.00281 -0.05106 254 5PX 0.11615 0.07454 0.02127 0.00151 0.27180 255 5PY -0.13450 -0.07345 -0.01599 0.01403 -0.30359 256 5PZ -0.02613 -0.01216 -0.01211 -0.02011 -0.05252 257 15 H 1S 0.00015 0.00028 0.00454 0.00210 -0.00236 258 2S 0.00059 -0.00140 -0.02924 -0.02777 0.00586 259 16 C 1S 0.00021 -0.00011 -0.00248 -0.00284 0.00029 260 2S -0.00093 0.00022 0.00493 0.00740 0.00027 261 3S 0.00309 -0.00252 0.02685 0.01928 -0.00609 262 4PX 0.10460 0.05357 -0.02488 0.05140 -0.23903 263 4PY -0.11677 -0.05950 0.03153 -0.05837 0.26539 264 4PZ -0.02491 -0.01117 0.01832 -0.00267 0.05224 265 5PX 0.12090 0.06164 -0.02150 0.05016 -0.25614 266 5PY -0.13201 -0.06869 0.03731 -0.07058 0.28505 267 5PZ -0.02717 -0.01349 0.02294 0.00315 0.05118 268 17 H 1S 0.00041 -0.00093 -0.00477 -0.00351 0.00130 269 2S -0.00103 0.00700 0.03242 -0.00093 -0.01872 270 18 C 1S 0.00016 0.00019 0.00006 -0.00172 -0.00061 271 2S -0.00020 -0.00085 -0.00012 0.00375 0.00181 272 3S -0.00445 0.00343 -0.00136 0.02311 0.00525 273 4PX -0.26581 -0.13485 0.01758 -0.04765 -0.01663 274 4PY 0.29691 0.15221 -0.00822 0.06021 0.01400 275 4PZ 0.06033 0.03081 -0.00258 0.01324 0.00410 276 5PX -0.26975 -0.14042 0.02032 -0.05982 -0.01526 277 5PY 0.30236 0.16155 -0.00709 0.05740 0.01844 278 5PZ 0.06143 0.03067 -0.00576 0.01855 0.00315 279 19 H 1S 0.00025 0.00001 -0.00013 -0.00174 -0.00091 280 2S 0.00231 -0.00192 -0.00264 -0.01509 -0.00184 281 20 H 1S 0.00015 0.00016 0.00000 -0.00176 -0.00099 282 2S 0.00129 0.00129 0.00619 -0.00766 -0.00575 283 21 H 1S 0.00005 0.00005 0.00008 -0.00082 -0.00012 284 2S 0.00082 -0.00124 -0.00094 -0.00269 -0.00220 DENSITY MATRIX. 1 2 3 4 5 1 1 Cu 1S 2.00042 2 2S 0.00604 0.33807 3 3S 0.03578 0.06297 0.43662 4 4PX 0.00159 0.00095 -0.02580 1.99043 5 4PY -0.00183 -0.00012 0.02617 -0.00094 1.99090 6 4PZ 0.00056 -0.02242 0.03414 0.00127 -0.00187 7 5PX -0.00006 0.01337 -0.00759 0.04659 0.00428 8 5PY -0.00044 -0.01559 -0.00159 0.00476 0.04332 9 5PZ 0.01993 0.08135 0.16669 -0.00809 0.00749 10 6PX -0.00202 -0.01430 0.00842 0.00280 0.00138 11 6PY -0.00334 0.00954 -0.00546 0.00370 -0.01481 12 6PZ 0.00356 -0.01146 0.04732 0.00009 0.00056 13 7D 0 0.00209 -0.10718 -0.30759 -0.00434 0.00350 14 7D+1 -0.00002 -0.01550 -0.01553 -0.00241 -0.00018 15 7D-1 -0.00035 0.02167 0.04326 -0.00005 -0.00208 16 7D+2 0.00069 0.00186 -0.07129 0.00048 -0.00204 17 7D-2 0.00226 0.00097 -0.08439 -0.00085 -0.00006 18 8D 0 -0.00142 -0.03056 -0.10236 -0.00144 0.00114 19 8D+1 -0.00067 -0.00457 -0.00674 0.00004 0.00050 20 8D-1 0.00063 0.00609 0.01632 0.00063 -0.00056 21 8D+2 0.00045 0.00054 -0.02363 0.00008 -0.00060 22 8D-2 0.00131 0.00124 -0.02753 0.00016 0.00043 23 2 Cu 1S 0.00029 0.00237 -0.00602 -0.00026 0.00016 24 2S 0.00213 0.08630 -0.01749 -0.00598 0.00600 25 3S -0.00515 0.05058 -0.05727 -0.00386 -0.00957 26 4PX 0.00031 0.00251 -0.01371 0.00056 0.00016 27 4PY -0.00034 -0.00389 0.00642 0.00026 0.00033 28 4PZ -0.00034 -0.00562 0.02335 0.00029 -0.00014 29 5PX -0.00044 -0.00603 0.00682 -0.00346 -0.00187 30 5PY 0.00039 0.00970 0.00039 -0.00101 -0.00208 31 5PZ 0.00071 0.02920 -0.00148 -0.00081 0.00208 32 6PX 0.00018 -0.00658 -0.00943 -0.00226 -0.00020 33 6PY -0.00070 -0.00837 -0.03544 0.00458 0.00426 34 6PZ 0.00052 0.03702 0.00318 -0.00170 0.00089 35 7D 0 0.00049 0.00810 -0.04064 -0.00178 0.00097 36 7D+1 0.00011 -0.00764 -0.00620 -0.00301 -0.00033 37 7D-1 0.00041 0.00791 -0.04240 -0.00100 -0.00232 38 7D+2 0.00049 -0.00173 -0.03981 0.00083 0.00065 39 7D-2 0.00003 -0.00288 -0.02755 -0.00030 0.00037 40 8D 0 0.00025 0.00391 -0.01500 -0.00079 0.00044 41 8D+1 0.00007 -0.00263 -0.00205 -0.00093 0.00010 42 8D-1 0.00011 0.00166 -0.01424 -0.00028 -0.00081 43 8D+2 0.00020 0.00005 -0.01366 0.00008 0.00017 44 8D-2 0.00002 -0.00086 -0.00904 -0.00017 0.00005 45 3 Cu 1S 0.00042 -0.00033 0.00015 0.00033 -0.00013 46 2S -0.00077 -0.08050 0.04749 -0.00306 0.00056 47 3S 0.00212 0.00765 0.08774 0.02260 -0.01794 48 4PX -0.00105 -0.00594 0.02063 0.00067 0.00075 49 4PY 0.00044 0.00107 -0.00231 0.00114 0.00117 50 4PZ -0.00069 0.00626 -0.03459 0.00030 0.00008 51 5PX 0.00035 0.00625 -0.01621 -0.00569 -0.00001 52 5PY -0.00001 0.00699 0.00072 -0.00308 -0.00500 53 5PZ -0.00185 -0.03524 -0.01700 -0.00673 0.00220 54 6PX -0.00051 -0.01751 -0.01722 -0.00258 -0.00380 55 6PY 0.00078 0.01378 0.02478 0.00920 -0.01195 56 6PZ -0.00151 0.00608 -0.00337 0.00463 -0.00344 57 7D 0 -0.00111 -0.03000 -0.09618 -0.00165 -0.00012 58 7D+1 -0.00133 -0.01675 -0.00314 -0.00139 -0.00014 59 7D-1 0.00058 0.00547 -0.03632 -0.00012 -0.00186 60 7D+2 -0.00014 0.00338 -0.03841 -0.00278 -0.00384 61 7D-2 0.00048 -0.00492 0.09078 -0.00134 -0.00142 62 8D 0 0.00018 -0.00893 -0.03347 0.00009 -0.00020 63 8D+1 -0.00029 -0.00671 -0.00063 0.00020 -0.00011 64 8D-1 0.00008 0.00229 -0.01244 0.00008 -0.00036 65 8D+2 0.00002 0.00038 -0.01353 -0.00079 -0.00116 66 8D-2 0.00015 -0.00047 0.03225 -0.00026 -0.00029 67 4 Cu 1S -0.00019 0.00078 -0.00346 0.00061 0.00004 68 2S -0.00069 -0.03629 0.04208 0.00891 -0.00239 69 3S -0.00764 0.06428 0.08494 0.01362 0.01577 70 4PX 0.00030 0.00195 -0.01103 0.00035 0.00028 71 4PY -0.00008 -0.00083 0.00658 0.00091 0.00077 72 4PZ 0.00022 -0.01384 0.00837 0.00194 -0.00103 73 5PX -0.00052 0.00382 0.02573 -0.00050 0.00111 74 5PY 0.00101 -0.00299 -0.02085 -0.00404 -0.00491 75 5PZ 0.00216 0.03782 -0.02563 -0.00812 0.00067 76 6PX 0.00330 0.00663 0.03408 -0.02572 0.01303 77 6PY 0.00354 -0.00613 0.01962 -0.00577 0.00299 78 6PZ 0.00127 0.01271 0.01177 -0.03216 0.00502 79 7D 0 0.00093 -0.02379 -0.03073 -0.00106 -0.00147 80 7D+1 -0.00065 -0.00129 0.00841 0.00159 -0.00167 81 7D-1 -0.00050 -0.01142 0.10965 -0.00203 -0.00045 82 7D+2 0.00026 -0.00125 -0.04564 0.00284 0.00093 83 7D-2 -0.00037 -0.00142 0.05377 0.00081 0.00236 84 8D 0 0.00031 -0.00798 -0.01100 0.00002 -0.00048 85 8D+1 -0.00031 0.00041 0.00262 0.00054 -0.00084 86 8D-1 -0.00029 -0.00389 0.03687 -0.00007 -0.00021 87 8D+2 0.00012 -0.00020 -0.01502 0.00062 0.00027 88 8D-2 -0.00020 -0.00008 0.01782 0.00027 0.00045 89 5 Cu 1S 0.00001 -0.00025 -0.00088 0.00014 0.00060 90 2S -0.00132 -0.06759 0.04970 0.00680 0.00637 91 3S -0.00061 0.04975 0.04039 -0.00616 -0.01853 92 4PX 0.00019 0.00579 -0.00248 0.00092 -0.00028 93 4PY -0.00009 -0.00087 0.02107 -0.00013 0.00091 94 4PZ -0.00068 -0.00451 0.00131 0.00102 0.00004 95 5PX -0.00034 -0.01281 0.00940 -0.00186 0.00137 96 5PY 0.00049 0.00899 -0.02401 -0.00181 -0.00584 97 5PZ 0.00110 0.00573 -0.03262 -0.00286 0.00083 98 6PX -0.00037 0.02368 0.01896 -0.01196 -0.00357 99 6PY 0.00887 -0.02632 0.01513 -0.00149 -0.00128 100 6PZ 0.00351 -0.05232 -0.05684 0.00633 0.00724 101 7D 0 -0.00136 -0.04138 -0.03949 0.00156 -0.00203 102 7D+1 0.00108 0.01691 0.00477 -0.00047 0.00185 103 7D-1 0.00046 -0.01620 0.00117 0.00281 -0.00321 104 7D+2 0.00066 0.00840 -0.01550 0.00126 -0.00103 105 7D-2 -0.00020 0.00033 -0.03241 0.00428 0.00171 106 8D 0 -0.00024 -0.01320 -0.01429 0.00037 -0.00072 107 8D+1 0.00034 0.00615 0.00268 -0.00045 0.00038 108 8D-1 0.00015 -0.00496 0.00097 0.00105 -0.00100 109 8D+2 0.00031 0.00249 -0.00477 0.00050 -0.00010 110 8D-2 -0.00006 0.00042 -0.01404 0.00128 0.00035 111 6 Cu 1S -0.00252 -0.00595 -0.00103 0.00086 0.00049 112 2S -0.00368 0.14500 0.00906 0.00240 0.01031 113 3S -0.00823 -0.05246 -0.22840 -0.01009 0.04840 114 4PX 0.00024 -0.00020 -0.00345 0.00099 0.00037 115 4PY -0.00117 -0.02043 -0.01658 0.00045 -0.00025 116 4PZ 0.00143 0.03823 0.02611 -0.00070 -0.00146 117 5PX -0.00115 0.00036 -0.00716 -0.00740 -0.00091 118 5PY -0.00082 0.02504 -0.05806 -0.00188 0.00498 119 5PZ 0.00300 -0.10566 0.02231 -0.00622 -0.00370 120 6PX -0.00239 0.02227 0.01310 0.01930 -0.01045 121 6PY -0.00527 -0.00857 -0.03766 -0.00493 0.01703 122 6PZ 0.01047 -0.05178 0.04220 0.00428 -0.00613 123 7D 0 0.00108 0.06537 0.30697 0.00112 0.02205 124 7D+1 -0.00026 -0.00204 0.01528 0.01733 0.00015 125 7D-1 0.00018 -0.02410 -0.24312 -0.00174 -0.00607 126 7D+2 0.00133 0.00096 -0.08052 -0.00142 0.00163 127 7D-2 -0.00012 0.00051 0.01345 -0.00886 0.00014 128 8D 0 0.00034 0.02040 0.10219 0.00087 0.00584 129 8D+1 -0.00027 -0.00039 0.00439 0.00612 0.00055 130 8D-1 -0.00080 -0.00711 -0.08185 -0.00110 0.00185 131 8D+2 0.00003 -0.00136 -0.02492 -0.00080 0.00180 132 8D-2 -0.00015 -0.00034 0.00390 -0.00320 -0.00008 133 7 Cu 1S -0.00181 -0.00529 -0.00992 0.00026 0.00089 134 2S -0.00427 0.07803 0.02440 0.01028 0.00039 135 3S -0.00761 -0.04198 -0.13680 0.04403 -0.02816 136 4PX -0.00187 -0.02467 -0.03652 0.00115 -0.00003 137 4PY 0.00091 0.01515 -0.00633 -0.00019 0.00203 138 4PZ 0.00202 0.03698 0.02921 -0.00233 0.00121 139 5PX -0.00365 0.04109 -0.03418 0.00469 -0.00337 140 5PY 0.00268 -0.02779 0.01310 -0.00284 -0.00476 141 5PZ 0.00607 -0.09996 0.01228 -0.00642 -0.00078 142 6PX -0.00569 -0.01152 -0.04308 0.04990 -0.01742 143 6PY -0.00001 -0.00858 -0.02768 -0.03890 0.01671 144 6PZ 0.00696 0.00888 0.02781 -0.05650 0.01304 145 7D 0 0.00049 0.04611 0.19985 0.01374 -0.00750 146 7D+1 -0.00029 -0.01544 -0.21572 -0.00517 0.00858 147 7D-1 0.00016 0.01181 0.01940 0.00766 0.01139 148 7D+2 -0.00161 -0.00522 0.00646 -0.00094 -0.00719 149 7D-2 0.00119 -0.00083 0.03914 -0.00126 -0.00352 150 8D 0 -0.00005 0.01555 0.06666 0.00451 -0.00242 151 8D+1 0.00023 -0.00528 -0.07183 0.00083 0.00225 152 8D-1 0.00003 0.00429 0.00568 0.00206 0.00521 153 8D+2 -0.00071 -0.00158 0.00201 -0.00133 -0.00228 154 8D-2 0.00061 0.00048 0.01420 0.00033 -0.00149 155 8 Cu 1S 0.00151 0.00003 -0.00466 -0.00053 0.00218 156 2S -0.00025 -0.03283 0.01664 0.00028 -0.01042 157 3S -0.00190 -0.02235 -0.00424 0.00154 -0.00998 158 4PX 0.00024 -0.00571 0.00450 0.00134 0.00018 159 4PY -0.00191 0.00014 -0.02735 0.00024 -0.00096 160 4PZ -0.00131 0.01069 0.00740 0.00001 -0.00025 161 5PX 0.00004 0.01868 0.00226 -0.00038 -0.00066 162 5PY 0.00147 -0.00471 0.00017 -0.00072 0.00272 163 5PZ 0.00074 -0.03264 -0.01565 0.00049 0.00036 164 6PX 0.00080 -0.00763 0.00102 -0.00782 0.00626 165 6PY -0.00137 -0.00450 -0.01622 -0.00067 0.00067 166 6PZ -0.00505 -0.00032 -0.07017 0.00454 -0.00987 167 7D 0 -0.00196 -0.00151 0.05154 0.00122 -0.00136 168 7D+1 0.00100 0.00226 0.01005 0.00422 0.00161 169 7D-1 -0.00312 -0.02714 -0.06912 0.00118 -0.00578 170 7D+2 0.00246 0.01193 0.02661 -0.00070 0.00244 171 7D-2 0.00113 0.01113 -0.01815 -0.00277 0.00037 172 8D 0 -0.00068 0.00118 0.01825 0.00042 -0.00087 173 8D+1 0.00040 0.00067 0.00334 0.00106 0.00081 174 8D-1 -0.00123 -0.00820 -0.02125 0.00041 -0.00285 175 8D+2 0.00104 0.00460 0.00754 -0.00029 0.00176 176 8D-2 0.00038 0.00384 -0.00669 -0.00162 0.00047 177 9 Cu 1S -0.00265 -0.00528 -0.00394 -0.00046 -0.00040 178 2S -0.00328 0.13611 0.00769 -0.00901 -0.00361 179 3S -0.01062 -0.06062 -0.17643 -0.03840 -0.01813 180 4PX 0.00151 0.01506 0.03998 0.00065 0.00010 181 4PY 0.00081 0.01402 0.01388 0.00014 0.00179 182 4PZ 0.00240 0.03865 0.02159 0.00122 0.00195 183 5PX 0.00126 -0.01120 0.02541 0.00053 0.00212 184 5PY 0.00275 -0.01475 0.02700 0.00207 -0.00241 185 5PZ 0.00375 -0.10369 0.02524 0.00478 0.00736 186 6PX 0.00369 0.02475 0.05327 0.01728 0.01102 187 6PY 0.00030 0.00124 0.01304 0.02868 0.00088 188 6PZ -0.00170 -0.04904 0.09286 0.03780 0.01130 189 7D 0 0.00040 0.06095 0.21799 -0.01502 -0.01366 190 7D+1 0.00003 0.01636 0.22346 0.00284 -0.01139 191 7D-1 -0.00010 0.01436 0.11796 -0.00899 0.00795 192 7D+2 -0.00074 0.00239 -0.00472 0.00453 -0.00728 193 7D-2 -0.00181 -0.00499 -0.05490 0.00063 -0.00021 194 8D 0 0.00001 0.01951 0.07174 -0.00399 -0.00425 195 8D+1 0.00031 0.00508 0.07454 0.00287 -0.00275 196 8D-1 0.00045 0.00461 0.03899 -0.00154 0.00427 197 8D+2 -0.00005 0.00067 -0.00032 0.00194 -0.00213 198 8D-2 -0.00041 -0.00236 -0.01861 0.00172 0.00025 199 10 Cu 1S 0.00008 0.00115 -0.00523 -0.00069 -0.00040 200 2S 0.00056 -0.03597 0.03708 -0.00847 -0.00619 201 3S 0.00358 0.09317 -0.01848 -0.00581 0.01578 202 4PX 0.00010 0.00182 -0.01442 0.00110 0.00056 203 4PY 0.00027 -0.00529 -0.00531 -0.00001 0.00073 204 4PZ 0.00025 -0.00915 0.00971 -0.00019 -0.00153 205 5PX -0.00120 -0.01062 0.01970 -0.00284 -0.00456 206 5PY -0.00070 0.01054 0.00148 -0.00050 -0.00397 207 5PZ 0.00078 0.01946 -0.03660 0.00383 0.00492 208 6PX -0.00127 0.00320 -0.06682 -0.03436 0.00325 209 6PY 0.00061 0.00949 0.04267 0.00379 -0.01392 210 6PZ -0.00073 -0.02050 0.03283 0.01867 0.00032 211 7D 0 -0.00013 -0.03842 0.02795 0.00343 0.00021 212 7D+1 0.00008 0.02202 0.00289 -0.00318 0.00118 213 7D-1 -0.00084 -0.01224 0.02825 0.00021 -0.00103 214 7D+2 -0.00030 -0.00949 0.02338 -0.00160 0.00063 215 7D-2 -0.00013 -0.00597 0.00562 -0.00196 -0.00283 216 8D 0 -0.00005 -0.01195 0.00881 0.00078 -0.00010 217 8D+1 0.00014 0.00729 -0.00122 -0.00090 0.00093 218 8D-1 -0.00025 -0.00361 0.00882 -0.00002 -0.00035 219 8D+2 -0.00014 -0.00253 0.00795 -0.00052 0.00021 220 8D-2 0.00000 -0.00145 -0.00033 -0.00052 -0.00052 221 11 N 1S 0.00440 -0.01958 0.00949 -0.00192 0.00234 222 2S -0.01169 0.03989 -0.03237 0.00513 -0.00638 223 3S -0.01114 0.01618 -0.05521 0.00322 -0.00316 224 4PX -0.00139 0.01524 -0.00190 -0.01067 0.00170 225 4PY 0.00184 -0.01957 0.01186 0.00165 -0.01071 226 4PZ -0.01345 0.13979 -0.17068 0.01002 -0.01229 227 5PX 0.00157 0.00352 0.00194 0.02184 0.02666 228 5PY -0.00182 -0.00649 -0.00276 0.02672 0.01621 229 5PZ 0.01138 0.03956 -0.03199 0.00288 -0.00368 230 12 C 1S -0.00132 0.00877 -0.00484 0.00102 0.00027 231 2S 0.00201 -0.02381 0.01653 -0.00241 -0.00041 232 3S 0.00781 -0.05429 0.02897 -0.01633 -0.01094 233 4PX -0.00085 0.00261 -0.04238 -0.00044 0.00242 234 4PY -0.00022 0.01084 -0.04489 0.00584 -0.00298 235 4PZ -0.00126 -0.03393 -0.00885 -0.00434 -0.00413 236 5PX -0.00584 -0.01305 -0.01409 0.01270 0.01592 237 5PY -0.00318 -0.01800 -0.01084 0.02198 0.01642 238 5PZ -0.01024 0.04130 -0.01692 -0.02898 -0.03489 239 13 C 1S -0.00134 0.00865 -0.00561 -0.00039 -0.00102 240 2S 0.00203 -0.02362 0.01512 0.00089 0.00248 241 3S 0.00881 -0.05325 0.02696 0.01080 0.01489 242 4PX 0.00031 -0.01135 0.05104 -0.00206 0.00606 243 4PY 0.00098 -0.00130 0.01438 0.00270 -0.00156 244 4PZ -0.00133 -0.03412 -0.00152 0.00458 0.00392 245 5PX 0.00367 0.01703 0.01556 0.01981 0.01912 246 5PY 0.00572 0.00866 0.00538 0.01283 0.00747 247 5PZ -0.01049 0.03930 -0.02092 0.03978 0.02582 248 14 C 1S -0.00021 -0.00550 0.01257 -0.00051 0.00007 249 2S 0.00037 0.00913 -0.01926 0.00170 0.00092 250 3S -0.01147 0.06095 -0.03735 -0.00804 -0.01828 251 4PX -0.00052 -0.00104 0.00352 0.00101 -0.00123 252 4PY -0.00037 -0.00563 0.00883 -0.00150 0.00101 253 4PZ -0.00058 0.03138 0.00461 0.00289 0.00015 254 5PX 0.00047 0.00523 0.00315 -0.01415 -0.01892 255 5PY 0.00090 -0.00002 0.00910 -0.01507 -0.00838 256 5PZ -0.00150 0.02580 -0.01740 -0.01241 -0.01409 257 15 H 1S 0.00138 -0.01553 -0.01145 -0.00055 0.00099 258 2S 0.00778 -0.00551 0.00475 -0.00440 0.00012 259 16 C 1S -0.00023 -0.00546 0.01316 0.00001 0.00052 260 2S 0.00041 0.00913 -0.01981 -0.00134 -0.00192 261 3S -0.01137 0.05938 -0.04140 0.02002 0.00756 262 4PX 0.00040 0.00503 0.00007 0.00082 -0.00145 263 4PY 0.00061 -0.00008 -0.01194 -0.00123 0.00138 264 4PZ -0.00038 0.03141 -0.00604 -0.00059 -0.00290 265 5PX -0.00052 -0.00073 -0.00519 -0.01274 -0.01400 266 5PY 0.00018 -0.00455 -0.00366 -0.01924 -0.00895 267 5PZ -0.00237 0.02406 -0.01915 0.01598 0.00941 268 17 H 1S 0.00137 -0.01553 -0.00276 -0.00103 0.00066 269 2S 0.00737 -0.00591 0.00983 0.00061 0.00373 270 18 C 1S 0.00015 0.00081 0.00758 -0.00010 0.00011 271 2S -0.00014 -0.00310 -0.01788 0.00002 0.00000 272 3S 0.00087 -0.00429 -0.00886 0.00185 -0.00359 273 4PX 0.00007 0.00117 -0.00928 0.00225 -0.00310 274 4PY -0.00010 -0.00162 0.00539 -0.00305 0.00295 275 4PZ 0.00045 -0.00044 -0.03163 -0.00034 0.00025 276 5PX 0.00040 0.00104 -0.00239 -0.01109 -0.00825 277 5PY 0.00041 -0.00009 0.00122 -0.00923 -0.00802 278 5PZ -0.00084 -0.00922 0.00828 -0.00140 0.00130 279 19 H 1S 0.00005 -0.00550 -0.00101 -0.00089 0.00002 280 2S 0.00109 -0.00559 0.00071 0.00564 0.00725 281 20 H 1S 0.00000 -0.00566 -0.00038 0.00001 0.00081 282 2S 0.00107 -0.00570 0.00142 -0.00734 -0.00404 283 21 H 1S -0.00039 0.00418 0.01029 0.00008 -0.00011 284 2S -0.00128 0.00878 0.01481 -0.00049 0.00095 6 7 8 9 10 6 4PZ 2.00579 7 5PX -0.00308 0.02862 8 5PY 0.00470 0.00363 0.02763 9 5PZ 0.02780 0.00571 -0.00949 0.14338 10 6PX 0.00467 -0.01389 -0.00057 -0.00316 0.11173 11 6PY 0.00664 -0.00035 0.00037 -0.00412 0.02678 12 6PZ -0.00159 -0.00707 0.00301 0.00036 0.01889 13 7D 0 -0.02896 0.01884 -0.01298 0.04338 -0.00838 14 7D+1 -0.00564 -0.05189 0.00868 0.03028 0.05179 15 7D-1 0.00691 0.00424 -0.05263 -0.04281 0.03472 16 7D+2 0.00011 0.01571 -0.02051 -0.01109 0.03779 17 7D-2 0.00175 -0.03483 -0.01582 -0.01230 -0.03454 18 8D 0 -0.00769 0.00628 -0.00440 0.01666 -0.00296 19 8D+1 -0.00205 -0.01674 0.00224 0.00936 0.01689 20 8D-1 0.00247 0.00070 -0.01700 -0.01368 0.01166 21 8D+2 0.00009 0.00485 -0.00723 -0.00380 0.01254 22 8D-2 -0.00098 -0.01134 -0.00540 -0.00397 -0.01182 23 2 Cu 1S -0.00057 0.00051 -0.00036 0.00146 -0.00300 24 2S -0.01055 0.02454 -0.01827 0.02650 -0.04310 25 3S -0.01564 0.02060 -0.00691 0.00922 -0.06444 26 4PX -0.00041 -0.00299 -0.00112 -0.00051 -0.00085 27 4PY 0.00057 -0.00055 -0.00177 -0.00138 0.00338 28 4PZ 0.00107 -0.00121 0.00244 0.00296 0.01080 29 5PX -0.00003 0.00537 0.00286 -0.00044 -0.00341 30 5PY -0.00106 0.00260 0.00228 0.00473 -0.00270 31 5PZ -0.00289 0.00362 -0.00328 0.00417 0.00961 32 6PX -0.00267 -0.00331 0.00091 -0.00624 -0.03314 33 6PY -0.00259 -0.00015 -0.00659 -0.01095 0.00396 34 6PZ -0.00571 0.00608 -0.00460 0.02027 -0.01249 35 7D 0 -0.00099 0.00752 -0.00163 0.00740 -0.00376 36 7D+1 0.00148 0.00117 -0.00391 -0.00053 0.10162 37 7D-1 -0.00099 0.00669 -0.00089 -0.00467 0.00430 38 7D+2 0.00028 0.00108 0.00170 -0.00505 0.04507 39 7D-2 0.00063 0.01314 -0.00259 -0.00060 0.07504 40 8D 0 -0.00051 0.00311 -0.00103 0.00337 -0.00227 41 8D+1 0.00060 0.00054 -0.00137 -0.00034 0.03435 42 8D-1 -0.00027 0.00209 -0.00026 -0.00189 0.00175 43 8D+2 -0.00002 0.00049 0.00042 -0.00155 0.01529 44 8D-2 0.00031 0.00445 -0.00104 -0.00018 0.02524 45 3 Cu 1S 0.00124 0.00023 -0.00016 0.00228 0.00114 46 2S 0.01395 0.00745 0.00568 -0.04476 0.00425 47 3S 0.00282 -0.01012 0.01214 0.00661 -0.00544 48 4PX 0.00019 -0.00349 -0.00194 0.00313 -0.00494 49 4PY 0.00000 -0.00327 -0.00390 0.00306 -0.00160 50 4PZ -0.00219 -0.00623 0.00146 -0.01005 0.00075 51 5PX -0.00020 0.01064 0.00446 0.00635 -0.00276 52 5PY -0.00046 0.00976 0.01212 -0.00312 -0.00519 53 5PZ 0.00371 0.00232 -0.00032 -0.01267 0.00191 54 6PX -0.00562 0.00027 0.00089 -0.01081 0.00093 55 6PY -0.00870 -0.00090 -0.00249 0.01821 -0.00803 56 6PZ 0.00077 0.00349 -0.00179 -0.00052 -0.01967 57 7D 0 0.00357 -0.01840 0.01604 -0.05733 0.03305 58 7D+1 0.00256 -0.00212 -0.01041 0.01141 0.02212 59 7D-1 -0.00074 -0.00652 -0.01082 -0.00892 -0.04607 60 7D+2 -0.00041 0.00128 0.00549 -0.03147 0.05173 61 7D-2 0.00088 0.00828 -0.00965 0.05077 0.04823 62 8D 0 0.00217 -0.00614 0.00534 -0.01926 0.01074 63 8D+1 0.00157 -0.00082 -0.00347 0.00272 0.00780 64 8D-1 -0.00057 -0.00214 -0.00375 -0.00266 -0.01607 65 8D+2 0.00019 0.00026 0.00157 -0.01146 0.01731 66 8D-2 -0.00025 0.00269 -0.00355 0.01911 0.01667 67 4 Cu 1S -0.00069 0.00020 -0.00024 0.00220 0.00789 68 2S 0.00453 -0.03174 0.00932 -0.00580 0.03855 69 3S -0.02971 -0.01683 -0.01175 0.07390 0.16484 70 4PX -0.00032 0.00047 0.00058 -0.00166 0.00732 71 4PY -0.00007 -0.00346 -0.00226 0.00272 -0.00801 72 4PZ 0.00134 -0.00841 0.00221 -0.00079 -0.00645 73 5PX -0.00247 0.00358 0.00191 0.01097 0.02552 74 5PY 0.00363 0.00719 0.00733 -0.00859 -0.01904 75 5PZ -0.00027 0.02026 -0.01116 0.00472 -0.01885 76 6PX 0.00088 0.00262 0.00132 0.01668 -0.04346 77 6PY 0.00934 0.00199 -0.00202 0.00217 -0.02771 78 6PZ -0.00171 -0.00113 0.01132 -0.00641 -0.10083 79 7D 0 0.00422 -0.00964 0.00188 0.00097 -0.01919 80 7D+1 -0.00155 -0.00643 0.00983 0.02730 -0.06416 81 7D-1 0.00294 -0.00433 0.01061 0.01743 -0.01890 82 7D+2 0.00010 -0.00373 0.00202 -0.01780 -0.05126 83 7D-2 0.00022 -0.00805 -0.00594 0.01329 -0.02771 84 8D 0 0.00127 -0.00283 0.00041 -0.00008 -0.00678 85 8D+1 -0.00079 -0.00182 0.00346 0.00974 -0.02258 86 8D-1 0.00045 -0.00149 0.00372 0.00534 -0.00739 87 8D+2 0.00017 -0.00141 0.00037 -0.00590 -0.01653 88 8D-2 0.00003 -0.00241 -0.00184 0.00443 -0.01006 89 5 Cu 1S 0.00074 0.00008 -0.00096 0.00136 0.00345 90 2S 0.01132 -0.02495 -0.01147 -0.04315 0.02200 91 3S 0.01297 0.00880 0.00582 -0.01363 0.03289 92 4PX -0.00091 -0.00290 0.00209 -0.00092 0.00025 93 4PY -0.00027 0.00027 -0.00406 0.00941 0.00189 94 4PZ -0.00071 -0.00135 0.00061 -0.00031 -0.00420 95 5PX 0.00379 0.00851 -0.00253 -0.01187 -0.00348 96 5PY 0.00409 0.00073 0.00936 -0.01463 0.00138 97 5PZ -0.00135 0.00728 -0.00378 0.00521 -0.01178 98 6PX -0.00906 0.00588 0.00663 0.01708 -0.00346 99 6PY 0.00436 0.00258 -0.00609 0.00555 -0.01970 100 6PZ -0.00504 -0.00463 -0.01294 -0.03110 -0.01267 101 7D 0 0.00530 0.00186 0.01022 -0.02869 -0.04190 102 7D+1 -0.00266 -0.00078 0.00641 0.00597 -0.02920 103 7D-1 0.00144 -0.00602 -0.00326 0.02510 -0.04554 104 7D+2 -0.00069 -0.00512 0.00541 -0.01974 -0.02739 105 7D-2 -0.00051 -0.01030 0.00251 -0.02963 -0.09694 106 8D 0 0.00240 0.00137 0.00382 -0.01013 -0.01488 107 8D+1 -0.00134 0.00002 0.00293 0.00321 -0.01087 108 8D-1 -0.00031 -0.00154 -0.00124 0.00947 -0.01516 109 8D+2 0.00003 -0.00184 0.00187 -0.00658 -0.00969 110 8D-2 0.00010 -0.00331 0.00104 -0.01127 -0.03238 111 6 Cu 1S -0.00311 0.00040 0.00087 0.00263 0.00015 112 2S -0.04008 -0.00743 -0.02623 0.04465 0.00216 113 3S -0.01388 -0.00364 0.00849 -0.06478 0.00020 114 4PX 0.00020 -0.01126 -0.00237 -0.00357 0.02265 115 4PY 0.00399 -0.00210 0.00994 -0.02989 0.00042 116 4PZ -0.00363 0.00028 -0.00746 0.01417 -0.00608 117 5PX -0.00173 0.00933 0.00248 -0.00349 0.00246 118 5PY -0.01323 0.00259 0.00013 0.00027 0.00227 119 5PZ 0.02346 -0.01419 -0.00560 -0.02553 0.02531 120 6PX -0.00485 0.00509 0.00045 0.01180 -0.00117 121 6PY 0.00239 0.00084 0.00886 -0.01922 0.01388 122 6PZ -0.00747 -0.00096 -0.00770 0.02694 -0.03080 123 7D 0 -0.01336 -0.01542 -0.09418 0.12096 0.00186 124 7D+1 -0.00008 -0.06963 -0.01006 0.00507 -0.00431 125 7D-1 0.02031 0.00408 0.03477 -0.15932 0.02217 126 7D+2 0.00694 0.01160 0.00923 -0.03349 0.00875 127 7D-2 -0.00004 -0.00191 0.00160 0.00408 0.11750 128 8D 0 -0.00241 -0.00524 -0.03069 0.03903 0.00113 129 8D+1 -0.00012 -0.02304 -0.00367 0.00153 -0.00098 130 8D-1 0.00439 0.00100 0.01168 -0.05439 0.00777 131 8D+2 0.00180 0.00364 0.00338 -0.01196 0.00267 132 8D-2 -0.00001 -0.00088 0.00060 0.00107 0.03940 133 7 Cu 1S -0.00160 0.00285 -0.00166 -0.00063 -0.00256 134 2S -0.02487 -0.03490 0.00487 0.01306 0.01044 135 3S -0.00140 0.01707 -0.00483 -0.08142 -0.08524 136 4PX 0.00436 0.00335 -0.00658 -0.02390 -0.00827 137 4PY -0.00257 -0.00349 -0.00981 0.00588 0.00623 138 4PZ -0.00318 -0.00381 0.00099 0.00977 0.00706 139 5PX -0.01605 0.01345 -0.00255 -0.00253 -0.01768 140 5PY 0.00860 -0.00182 0.00963 -0.00181 0.01279 141 5PZ 0.02270 -0.02206 0.00820 -0.02685 0.01796 142 6PX -0.00293 0.00517 -0.00648 -0.01791 0.07948 143 6PY 0.01055 0.00368 0.01113 -0.01929 -0.07761 144 6PZ 0.00777 0.02469 0.00960 0.01271 -0.22218 145 7D 0 -0.00873 -0.06293 0.03090 0.06458 0.08777 146 7D+1 0.01315 0.02526 -0.04396 -0.11843 0.03183 147 7D-1 -0.00584 -0.03955 -0.04899 0.04043 0.05330 148 7D+2 -0.00396 -0.01011 0.00464 0.00549 0.00582 149 7D-2 0.00412 0.00116 -0.00522 -0.01018 0.01994 150 8D 0 -0.00160 -0.02058 0.01000 0.01999 0.02982 151 8D+1 0.00378 0.00824 -0.01468 -0.04003 0.01128 152 8D-1 -0.00144 -0.01347 -0.01644 0.01338 0.01824 153 8D+2 -0.00102 -0.00316 0.00127 0.00172 0.00173 154 8D-2 0.00114 0.00053 -0.00191 -0.00326 0.00744 155 8 Cu 1S 0.00158 -0.00018 -0.00114 -0.00210 -0.00005 156 2S 0.00442 -0.00349 0.03389 -0.02008 -0.00225 157 3S 0.02191 0.00074 0.00759 -0.02791 0.00963 158 4PX 0.00095 -0.00050 -0.00016 0.00075 -0.00255 159 4PY -0.00126 0.00039 0.00241 -0.00786 0.00277 160 4PZ -0.00233 0.00084 0.00131 0.00813 -0.00318 161 5PX -0.00261 0.01335 0.00177 0.00594 -0.00476 162 5PY -0.00183 0.00128 0.00345 0.01041 0.00056 163 5PZ 0.00667 -0.00001 -0.00166 -0.01525 -0.00095 164 6PX 0.01075 0.00177 -0.00351 -0.00343 0.00320 165 6PY -0.00242 -0.00140 -0.00011 -0.00650 0.01114 166 6PZ -0.00493 -0.00226 0.00080 -0.02577 0.02780 167 7D 0 -0.00121 -0.00446 0.01717 0.01119 -0.01059 168 7D+1 0.00001 0.00289 0.00069 -0.00172 -0.10530 169 7D-1 0.00062 -0.00037 0.00598 -0.01255 0.00529 170 7D+2 -0.00027 0.00128 -0.00029 0.03142 0.03250 171 7D-2 -0.00082 0.01162 0.00092 -0.00409 0.04033 172 8D 0 -0.00119 -0.00141 0.00603 0.00450 -0.00370 173 8D+1 0.00002 0.00119 0.00023 -0.00035 -0.03578 174 8D-1 -0.00038 -0.00008 0.00237 -0.00349 0.00146 175 8D+2 -0.00035 0.00063 -0.00014 0.01152 0.01082 176 8D-2 -0.00039 0.00378 0.00020 -0.00147 0.01308 177 9 Cu 1S -0.00241 -0.00152 -0.00191 0.00213 0.00216 178 2S -0.03538 0.03040 0.01519 0.03604 -0.01869 179 3S -0.01529 -0.01067 -0.00751 -0.07642 0.04387 180 4PX -0.00298 0.00199 0.00752 0.02708 -0.01071 181 4PY -0.00284 0.00536 -0.00626 0.01829 -0.01080 182 4PZ -0.00347 0.00635 0.00347 0.01331 -0.01670 183 5PX 0.01079 0.00806 0.00171 0.00375 0.00043 184 5PY 0.00954 0.00122 0.00643 0.00689 -0.01375 185 5PZ 0.02494 0.00354 0.01676 -0.02451 0.00624 186 6PX 0.01127 0.00760 0.00010 0.02453 0.01127 187 6PY -0.01002 -0.01085 0.01102 0.01136 0.10530 188 6PZ 0.03265 -0.02599 0.00027 0.01610 0.22421 189 7D 0 -0.01422 0.05980 0.05977 0.09506 -0.05179 190 7D+1 -0.01570 -0.00318 0.05028 0.12925 0.08341 191 7D-1 -0.01106 0.04065 -0.02813 0.08111 -0.01672 192 7D+2 -0.00282 -0.00158 0.00232 -0.00436 -0.05535 193 7D-2 -0.00561 -0.00353 0.00919 0.00292 0.04604 194 8D 0 -0.00220 0.01924 0.01945 0.03006 -0.01697 195 8D+1 -0.00388 -0.00073 0.01675 0.04383 0.02665 196 8D-1 -0.00243 0.01379 -0.00934 0.02773 -0.00643 197 8D+2 -0.00044 -0.00055 0.00038 -0.00125 -0.01872 198 8D-2 -0.00085 -0.00111 0.00306 0.00123 0.01497 199 10 Cu 1S 0.00025 0.00068 -0.00034 0.00051 -0.00391 200 2S 0.00829 0.03009 0.02188 -0.02493 -0.05470 201 3S -0.01915 0.02451 -0.01147 0.03336 -0.13409 202 4PX 0.00002 -0.00451 -0.00274 -0.00496 0.00414 203 4PY 0.00106 0.00009 -0.00155 -0.00453 0.00565 204 4PZ 0.00056 0.00238 0.00465 0.00254 0.00789 205 5PX -0.00140 0.00801 0.00424 0.00805 0.02333 206 5PY -0.00280 0.00012 0.00696 0.00877 0.01592 207 5PZ 0.00140 -0.00096 -0.01129 -0.00101 0.00333 208 6PX -0.00617 0.01148 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0.01406 -0.00058 248 14 C 1S -0.00237 0.00195 0.00390 -0.00691 -0.00363 249 2S 0.00555 -0.00403 -0.00470 0.00288 0.00390 250 3S 0.02920 -0.00438 -0.00917 0.00325 -0.01461 251 4PX 0.00111 -0.00519 0.00503 -0.00046 0.04040 252 4PY -0.00144 0.00719 -0.00375 -0.00093 -0.00698 253 4PZ 0.01327 -0.01489 -0.01490 -0.00385 -0.00374 254 5PX 0.01067 -0.00004 0.00271 0.00679 0.00457 255 5PY 0.00847 0.00346 -0.00146 0.00677 -0.01057 256 5PZ 0.01144 -0.00031 -0.00363 -0.00469 0.00132 257 15 H 1S -0.00686 0.00434 0.00484 -0.00547 0.00781 258 2S -0.01576 0.00662 0.00313 0.01194 0.00604 259 16 C 1S -0.00238 -0.00440 -0.00179 -0.00653 -0.00342 260 2S 0.00557 0.00547 0.00349 0.00241 0.00832 261 3S 0.02971 0.00975 0.00356 0.00048 0.00964 262 4PX 0.00103 -0.00234 0.00563 0.00239 0.02940 263 4PY -0.00146 0.00378 -0.00748 -0.00039 0.04026 264 4PZ 0.01334 0.01719 0.01346 -0.00736 0.04236 265 5PX -0.01077 -0.00005 0.00290 -0.00577 -0.00896 266 5PY -0.01110 0.00259 -0.00120 -0.00460 0.00218 267 5PZ 0.01248 0.00303 0.00166 -0.00697 0.00023 268 17 H 1S -0.00679 -0.00532 -0.00365 -0.00249 -0.02950 269 2S -0.01703 -0.00371 -0.00643 0.01362 -0.02455 270 18 C 1S -0.00094 -0.00031 0.00079 -0.00444 -0.00470 271 2S 0.00001 -0.00035 -0.00030 -0.00238 0.00548 272 3S 0.02528 -0.00076 0.00059 0.00144 0.00623 273 4PX -0.00057 0.00069 0.01026 -0.00059 -0.00853 274 4PY 0.00067 0.00979 -0.00120 -0.00151 -0.01601 275 4PZ 0.00370 0.00125 -0.00179 -0.00134 0.00234 276 5PX -0.00103 0.00098 0.00157 0.00111 0.00445 277 5PY -0.00025 0.00259 -0.00034 -0.00078 0.00292 278 5PZ -0.00185 -0.00013 -0.00059 0.00916 -0.00027 279 19 H 1S -0.00318 0.00323 0.00118 0.00685 0.01165 280 2S -0.01371 0.00299 -0.00002 0.00657 0.01233 281 20 H 1S -0.00315 -0.00156 -0.00252 0.00697 -0.02747 282 2S -0.01404 -0.00046 -0.00241 0.00713 -0.02819 283 21 H 1S 0.00048 0.00002 0.00011 0.00016 0.00316 284 2S -0.00141 0.00030 -0.00062 0.00658 0.00280 11 12 13 14 15 11 6PY 0.05986 12 6PZ -0.00904 0.03071 13 7D 0 0.00028 -0.07205 1.46721 14 7D+1 0.04420 0.00812 -0.00578 1.48406 15 7D-1 0.03585 -0.01121 0.00476 0.00556 1.48410 16 7D+2 -0.02620 0.00888 0.00094 0.00274 -0.00959 17 7D-2 -0.06035 0.02264 -0.00233 -0.00394 -0.00294 18 8D 0 0.00002 -0.02468 0.48920 0.00006 0.00014 19 8D+1 0.01512 0.00244 0.00006 0.48418 0.00206 20 8D-1 0.01262 -0.00367 -0.00061 0.00206 0.48604 21 8D+2 -0.00939 0.00306 -0.00017 0.00107 -0.00264 22 8D-2 -0.02057 0.00744 -0.00179 -0.00189 -0.00045 23 2 Cu 1S -0.00055 0.00044 0.00077 -0.00011 0.00008 24 2S 0.00915 -0.05499 0.02801 -0.00458 0.00608 25 3S 0.00137 -0.03255 0.01806 0.00073 -0.02124 26 4PX -0.00924 0.00254 0.00110 0.00276 0.00008 27 4PY -0.00007 -0.00087 -0.00213 0.00041 0.00241 28 4PZ -0.00199 0.00228 -0.00142 0.00109 -0.00039 29 5PX 0.00287 0.00036 -0.00183 -0.00378 -0.00098 30 5PY -0.00540 -0.00235 0.00477 -0.00472 -0.00445 31 5PZ -0.00253 0.00109 0.00913 -0.00388 0.00576 32 6PX -0.02334 -0.00119 0.00009 -0.03915 -0.02752 33 6PY -0.00660 0.00574 -0.00416 0.00599 -0.03911 34 6PZ -0.00027 -0.00872 0.00408 -0.00831 -0.00086 35 7D 0 0.01303 0.00310 -0.00172 -0.00483 0.00289 36 7D+1 0.03038 0.00717 -0.00384 -0.01285 -0.00035 37 7D-1 0.03663 -0.00417 0.00566 -0.00006 -0.01143 38 7D+2 0.01527 0.01198 -0.00082 0.00294 0.00356 39 7D-2 -0.05880 0.01336 -0.00130 0.00134 0.00154 40 8D 0 0.00508 -0.00053 0.00020 -0.00169 0.00088 41 8D+1 0.00991 0.00271 -0.00136 -0.00576 -0.00030 42 8D-1 0.01293 -0.00103 0.00129 0.00071 -0.00445 43 8D+2 0.00505 0.00375 0.00016 0.00106 0.00124 44 8D-2 -0.01958 0.00471 -0.00088 0.00111 0.00040 45 3 Cu 1S -0.00193 0.00095 -0.00225 -0.00180 0.00111 46 2S -0.00075 0.02964 -0.04331 -0.01902 0.01649 47 3S -0.01437 0.02713 -0.03383 -0.06896 0.03044 48 4PX 0.00218 0.00299 -0.00039 0.00126 0.00352 49 4PY -0.00754 0.00154 -0.00134 0.00389 0.00447 50 4PZ -0.00391 -0.00889 0.00532 0.00527 -0.00300 51 5PX 0.00364 -0.00855 0.00127 -0.00524 -0.00743 52 5PY -0.00170 0.00019 0.00673 -0.00852 -0.00611 53 5PZ -0.00031 -0.00967 -0.00162 0.00148 -0.00102 54 6PX -0.02010 0.00528 -0.00160 -0.00074 -0.02050 55 6PY -0.01650 0.00112 0.00000 -0.03832 -0.02602 56 6PZ 0.00499 -0.00568 -0.01176 0.00480 0.00380 57 7D 0 0.04836 -0.01486 -0.01440 -0.01573 0.00727 58 7D+1 -0.02547 0.02039 -0.01536 -0.00383 0.00541 59 7D-1 -0.02564 -0.00704 0.00897 0.00396 -0.00035 60 7D+2 0.06450 -0.00257 -0.00194 -0.00426 -0.00896 61 7D-2 0.03449 0.00002 0.00538 -0.00393 -0.00119 62 8D 0 0.01665 -0.00550 -0.00567 -0.00745 0.00349 63 8D+1 -0.00899 0.00773 -0.00705 -0.00171 0.00157 64 8D-1 -0.00859 -0.00279 0.00371 0.00146 -0.00090 65 8D+2 0.02162 -0.00077 -0.00122 -0.00094 -0.00243 66 8D-2 0.01217 -0.00047 0.00253 -0.00086 -0.00033 67 4 Cu 1S 0.00130 0.00173 0.00078 -0.00173 0.00048 68 2S 0.01044 0.00310 -0.00842 0.03570 -0.01541 69 3S 0.01080 0.03208 0.02393 -0.06168 0.02671 70 4PX 0.00487 -0.00074 -0.00107 0.00192 0.00171 71 4PY -0.00451 0.00164 -0.00082 0.00218 0.00286 72 4PZ 0.00437 -0.00050 -0.00536 0.00386 -0.00214 73 5PX -0.00072 0.00500 0.00633 -0.01819 -0.00330 74 5PY -0.00724 -0.00307 -0.00043 0.00943 -0.00801 75 5PZ 0.01482 -0.02638 0.01602 0.02116 0.00100 76 6PX -0.00311 -0.00831 0.02066 -0.06718 0.01139 77 6PY 0.00401 -0.00786 -0.00315 -0.01340 -0.00441 78 6PZ -0.02385 -0.01929 0.02300 -0.09823 0.00840 79 7D 0 -0.02235 -0.01119 -0.00264 -0.00126 -0.00715 80 7D+1 0.02221 -0.02121 0.00602 0.00261 0.00029 81 7D-1 -0.03241 0.00987 -0.00622 -0.00038 0.00136 82 7D+2 -0.02936 -0.00052 -0.00168 0.00614 0.00274 83 7D-2 -0.01443 -0.00504 0.00176 0.00022 0.00793 84 8D 0 -0.00774 -0.00388 -0.00116 -0.00092 -0.00144 85 8D+1 0.00810 -0.00765 0.00185 0.00061 0.00069 86 8D-1 -0.01117 0.00317 -0.00166 -0.00133 0.00110 87 8D+2 -0.01015 -0.00001 -0.00028 0.00227 0.00127 88 8D-2 -0.00518 -0.00167 0.00028 -0.00095 0.00314 89 5 Cu 1S 0.00239 0.00054 -0.00187 0.00036 0.00010 90 2S 0.02526 0.02047 -0.03115 0.01093 0.03221 91 3S 0.05360 0.01446 -0.08699 0.01910 -0.00108 92 4PX -0.00170 -0.00545 0.00264 0.00463 -0.00218 93 4PY 0.00531 0.00113 -0.00241 -0.00143 0.00379 94 4PZ -0.00187 0.00255 0.00134 0.00088 -0.00152 95 5PX 0.00417 0.00533 -0.01675 -0.02004 -0.00553 96 5PY 0.00652 -0.00581 0.00187 -0.00396 -0.00122 97 5PZ -0.00271 -0.02759 0.02369 -0.00096 0.01392 98 6PX 0.01051 -0.00769 0.01148 -0.02769 0.03384 99 6PY -0.04440 0.00980 -0.01563 -0.01768 -0.09736 100 6PZ -0.05857 0.01570 -0.00311 -0.03145 -0.10391 101 7D 0 0.00919 0.00561 -0.02207 0.00747 0.00281 102 7D+1 0.00984 -0.02265 0.01280 0.00815 0.00012 103 7D-1 0.04203 -0.01796 0.00163 0.00328 0.00061 104 7D+2 -0.01236 -0.01165 0.00477 0.00316 -0.00428 105 7D-2 -0.03812 -0.01033 -0.00344 0.01301 0.00314 106 8D 0 0.00282 0.00169 -0.00883 0.00326 0.00089 107 8D+1 0.00461 -0.00839 0.00633 0.00239 0.00073 108 8D-1 0.01489 -0.00662 0.00193 0.00113 0.00002 109 8D+2 -0.00419 -0.00402 0.00103 0.00055 -0.00149 110 8D-2 -0.01292 -0.00356 -0.00181 0.00439 0.00058 111 6 Cu 1S -0.00044 -0.00233 -0.00334 0.00030 -0.00333 112 2S 0.01300 0.01169 0.04322 0.01045 -0.06771 113 3S -0.00621 -0.02430 0.12508 0.03677 -0.18670 114 4PX 0.00523 -0.00195 -0.00144 -0.01545 0.00162 115 4PY -0.00308 -0.00301 -0.02538 0.00049 0.00807 116 4PZ 0.02096 0.00203 0.01344 -0.00146 -0.03034 117 5PX 0.00483 -0.00274 0.00081 0.04237 -0.01108 118 5PY -0.00023 -0.00456 0.07658 0.00207 -0.04343 119 5PZ 0.00341 0.01466 -0.02396 0.00702 0.11493 120 6PX 0.00537 -0.00375 0.00079 0.00186 0.01789 121 6PY 0.02236 -0.00476 0.00006 0.02229 0.01959 122 6PZ -0.10909 0.01965 -0.01231 -0.05730 -0.16591 123 7D 0 0.02371 0.04878 0.04123 0.00644 0.02794 124 7D+1 -0.02974 0.00091 0.00483 0.03908 0.00015 125 7D-1 0.05275 0.01797 0.02942 -0.00405 -0.01467 126 7D+2 0.03263 0.02136 0.03605 -0.00307 0.00926 127 7D-2 0.03726 -0.00054 -0.00497 -0.04182 0.00140 128 8D 0 0.00796 0.01666 0.00681 0.00188 0.00749 129 8D+1 -0.01063 0.00062 0.00177 0.00612 -0.00038 130 8D-1 0.01722 0.00640 0.00547 -0.00086 -0.00437 131 8D+2 0.01158 0.00701 0.00654 -0.00013 0.00212 132 8D-2 0.01315 -0.00032 -0.00157 -0.00879 0.00036 133 7 Cu 1S -0.00261 -0.00270 -0.00319 -0.00333 0.00175 134 2S 0.00964 0.01795 0.01559 -0.04127 0.01885 135 3S -0.01359 -0.04740 0.06860 -0.12094 0.09398 136 4PX -0.00517 0.00069 -0.01881 0.00877 -0.00608 137 4PY 0.00368 -0.00394 0.00852 -0.00856 -0.00523 138 4PZ -0.01671 0.00575 0.00437 -0.02299 0.00867 139 5PX 0.00061 -0.01125 0.05389 -0.07195 0.03261 140 5PY 0.00450 0.00171 -0.01424 0.04253 0.01090 141 5PZ -0.00257 0.01261 -0.01118 0.12516 -0.05124 142 6PX 0.00273 0.01497 -0.03150 0.07845 -0.00516 143 6PY -0.00176 -0.01499 0.01404 -0.05502 -0.00680 144 6PZ -0.00689 -0.05664 0.02956 -0.16033 0.04529 145 7D 0 -0.01656 0.05988 0.04063 0.02067 -0.01364 146 7D+1 -0.02148 0.00794 0.01644 -0.01089 0.01844 147 7D-1 -0.04294 0.01102 -0.00718 0.01647 0.02922 148 7D+2 0.00793 -0.00841 -0.02729 -0.01196 -0.02431 149 7D-2 0.05918 -0.01025 0.02318 -0.00373 -0.02487 150 8D 0 -0.00563 0.02034 0.00651 0.00546 -0.00266 151 8D+1 -0.00803 0.00340 0.00162 -0.00044 0.00085 152 8D-1 -0.01513 0.00406 -0.00120 0.00264 0.00526 153 8D+2 0.00261 -0.00319 -0.00625 -0.00429 -0.00502 154 8D-2 0.02034 -0.00330 0.00513 0.00078 -0.00458 155 8 Cu 1S 0.00254 -0.00249 -0.00151 0.00075 -0.00467 156 2S 0.00718 0.01702 -0.01268 0.00049 -0.02729 157 3S 0.04990 0.00298 -0.03917 0.02669 -0.10623 158 4PX 0.00441 0.00331 -0.00205 0.00381 -0.00049 159 4PY -0.00491 0.00180 0.00192 -0.00015 0.00463 160 4PZ -0.01065 0.00499 0.00047 -0.00034 0.00670 161 5PX 0.00137 -0.00400 0.00615 -0.01396 -0.00188 162 5PY -0.01077 -0.00303 0.01171 -0.00343 -0.00025 163 5PZ -0.00112 -0.00439 0.00252 -0.00166 -0.00935 164 6PX 0.01407 -0.00280 -0.00554 -0.01032 -0.00341 165 6PY -0.00074 0.00182 0.00332 0.00568 0.02065 166 6PZ 0.01218 0.00445 -0.00559 0.03137 -0.04562 167 7D 0 0.00665 0.03496 0.00644 0.00220 0.00442 168 7D+1 -0.02122 -0.00913 0.00222 0.01534 0.00383 169 7D-1 0.08478 -0.02916 -0.00521 0.00337 -0.01919 170 7D+2 -0.01583 0.01558 0.01518 -0.00358 0.00780 171 7D-2 -0.02816 0.00557 0.00660 -0.00183 0.00143 172 8D 0 0.00231 0.01131 0.00280 0.00040 0.00236 173 8D+1 -0.00724 -0.00317 0.00083 0.00438 0.00144 174 8D-1 0.02884 -0.01003 -0.00299 0.00139 -0.00555 175 8D+2 -0.00519 0.00454 0.00690 -0.00096 0.00226 176 8D-2 -0.01000 0.00187 0.00245 -0.00082 0.00078 177 9 Cu 1S -0.00037 -0.00328 -0.00255 0.00232 0.00186 178 2S 0.01116 0.00157 0.05151 0.05268 0.02579 179 3S 0.02221 -0.04461 0.10881 0.11557 0.15494 180 4PX -0.00525 0.00136 0.01783 0.00059 0.00996 181 4PY 0.00277 -0.00001 0.01456 0.01272 -0.00407 182 4PZ -0.00828 0.00264 0.01204 0.02310 0.01766 183 5PX -0.00378 0.00571 -0.05343 -0.01584 -0.05491 184 5PY -0.00177 0.00282 -0.02926 -0.05629 0.01099 185 5PZ -0.00699 0.01053 -0.02680 -0.08975 -0.07733 186 6PX 0.03309 -0.00414 0.00659 0.03601 0.03380 187 6PY 0.00275 0.02319 0.02054 0.06612 0.02913 188 6PZ 0.12556 0.01250 -0.01656 0.19341 0.20028 189 7D 0 -0.06459 0.05011 0.03689 -0.01977 -0.02524 190 7D+1 0.04804 -0.00756 -0.02083 0.00626 -0.02687 191 7D-1 0.02167 -0.01294 -0.02283 -0.02159 0.02184 192 7D+2 -0.00726 -0.01211 -0.00691 0.02452 -0.02972 193 7D-2 -0.03680 -0.00522 -0.03528 0.00281 0.01201 194 8D 0 -0.02191 0.01705 0.00523 -0.00631 -0.00710 195 8D+1 0.01683 -0.00314 -0.00246 0.00024 -0.00388 196 8D-1 0.00710 -0.00457 -0.00459 -0.00405 0.00419 197 8D+2 -0.00270 -0.00405 -0.00152 0.00548 -0.00540 198 8D-2 -0.01340 -0.00176 -0.00821 0.00141 0.00187 199 10 Cu 1S -0.00344 0.00006 0.00065 0.00044 -0.00015 200 2S -0.01982 -0.00181 -0.01354 -0.03259 -0.02203 201 3S -0.08781 -0.00123 -0.00331 0.05249 -0.01191 202 4PX 0.00020 -0.00021 0.00250 0.00528 0.00057 203 4PY 0.00555 0.00326 -0.00326 -0.00100 0.00434 204 4PZ -0.00185 0.00673 -0.00207 -0.00034 -0.00345 205 5PX 0.00730 0.00591 -0.00713 -0.01738 0.00041 206 5PY 0.00672 -0.00039 0.01207 -0.00359 -0.01136 207 5PZ 0.01509 -0.02723 0.01608 -0.02018 0.00762 208 6PX -0.02989 -0.01165 0.00716 -0.09830 -0.09125 209 6PY -0.02259 -0.00619 -0.00992 -0.03575 0.02039 210 6PZ 0.07192 0.01324 0.00299 0.11537 0.09906 211 7D 0 0.00788 0.00981 -0.01659 0.00345 -0.00344 212 7D+1 0.00375 0.00235 0.00265 -0.00097 -0.00056 213 7D-1 -0.02614 0.01795 -0.01093 -0.00332 0.00158 214 7D+2 0.03189 0.00917 -0.00324 -0.00663 0.00406 215 7D-2 0.03526 -0.00699 -0.00281 -0.00281 -0.00807 216 8D 0 0.00221 0.00368 -0.00584 0.00108 -0.00187 217 8D+1 0.00045 0.00146 0.00012 -0.00012 -0.00142 218 8D-1 -0.01013 0.00647 -0.00431 -0.00117 0.00044 219 8D+2 0.01033 0.00317 -0.00074 -0.00192 0.00127 220 8D-2 0.01200 -0.00256 -0.00074 -0.00018 -0.00278 221 11 N 1S -0.00144 -0.00548 0.00326 0.00045 -0.00068 222 2S 0.00071 0.01190 -0.00890 -0.00152 0.00164 223 3S 0.00841 0.00889 -0.02830 -0.00146 0.00712 224 4PX -0.03948 -0.00739 0.00643 -0.00718 0.01982 225 4PY -0.00913 0.00649 -0.00699 0.01988 -0.01156 226 4PZ 0.02127 -0.02489 0.00097 0.00422 -0.00435 227 5PX 0.00181 -0.00264 0.00171 -0.02274 0.01666 228 5PY 0.01246 0.00181 -0.00022 0.01780 -0.02634 229 5PZ 0.00760 -0.00115 -0.07608 -0.00712 0.00477 230 12 C 1S 0.00757 -0.00817 -0.00292 -0.00863 -0.00699 231 2S -0.01343 0.00791 0.00626 0.02385 0.02022 232 3S -0.01955 0.00658 0.01404 0.07370 0.05509 233 4PX 0.01810 -0.00970 -0.01407 0.02429 -0.04885 234 4PY 0.04403 -0.01241 0.02101 -0.05454 0.03274 235 4PZ 0.00551 -0.00363 0.00101 0.01346 0.03096 236 5PX 0.00335 0.00040 -0.00101 0.03499 -0.00624 237 5PY 0.01360 -0.00090 0.01227 0.00863 0.05237 238 5PZ -0.01181 -0.00868 0.02236 -0.06273 -0.04770 239 13 C 1S 0.00318 -0.00830 -0.00287 0.00794 0.00784 240 2S 0.00134 0.00846 0.00622 -0.02259 -0.02209 241 3S 0.01050 0.00754 0.01101 -0.06411 -0.06414 242 4PX 0.02173 0.01232 -0.01969 0.02155 -0.05387 243 4PY 0.03707 0.01602 0.01613 -0.04810 0.03657 244 4PZ -0.02346 -0.00418 0.00068 -0.03263 -0.01027 245 5PX 0.00791 -0.00152 -0.00998 0.04705 0.00335 246 5PY 0.00532 0.00095 0.00326 -0.01436 0.03383 247 5PZ 0.01135 -0.01107 0.02734 0.05413 0.04731 248 14 C 1S 0.00058 -0.00450 0.00226 0.00380 0.00288 249 2S -0.00106 0.00566 -0.00665 -0.00705 -0.00459 250 3S -0.01098 -0.00641 -0.01241 -0.06109 -0.04766 251 4PX 0.02287 -0.01500 -0.00588 0.00364 -0.00201 252 4PY 0.04303 -0.01952 -0.00098 -0.00280 0.00566 253 4PZ -0.00535 0.00267 -0.00686 -0.01626 -0.01195 254 5PX -0.00589 0.00007 -0.00299 -0.02584 -0.03234 255 5PY -0.00048 -0.00185 0.00309 -0.02745 -0.01501 256 5PZ 0.00136 -0.00156 -0.00368 -0.04743 -0.03048 257 15 H 1S 0.01152 -0.00224 0.00944 0.00723 0.00445 258 2S 0.00923 -0.00037 0.01247 -0.00275 -0.01209 259 16 C 1S 0.00194 -0.00461 0.00222 -0.00325 -0.00341 260 2S 0.00006 0.00612 -0.00680 0.00595 0.00739 261 3S 0.01450 -0.00676 -0.00914 0.05034 0.04810 262 4PX 0.01311 0.01862 0.00179 0.00443 -0.00307 263 4PY 0.01328 0.01765 0.00592 -0.00223 0.00343 264 4PZ 0.02689 0.00653 -0.00655 0.01387 0.01478 265 5PX -0.00491 0.00118 -0.00471 -0.02243 -0.02929 266 5PY -0.00407 0.00220 0.00116 -0.03349 -0.01789 267 5PZ 0.00007 -0.00297 -0.00072 0.03399 0.03633 268 17 H 1S -0.02551 -0.00418 0.00921 -0.00520 -0.00698 269 2S -0.02290 -0.00229 0.01375 0.00937 0.00376 270 18 C 1S 0.00668 -0.01208 -0.00016 0.00009 -0.00008 271 2S -0.01037 0.01653 -0.00157 -0.00045 0.00073 272 3S -0.00782 0.01011 0.00844 -0.00205 0.00062 273 4PX -0.01749 0.00218 0.01343 -0.02757 0.03369 274 4PY 0.00092 -0.00261 -0.01505 0.03370 -0.03522 275 4PZ -0.01704 0.02410 -0.00280 0.00624 -0.00689 276 5PX 0.00125 0.00039 0.01002 -0.04101 0.00834 277 5PY 0.00482 0.00117 -0.01329 0.00563 -0.04055 278 5PZ -0.00077 0.00238 0.00706 0.01113 -0.01033 279 19 H 1S 0.01950 -0.00790 0.00074 0.00290 0.00220 280 2S 0.01832 -0.00564 0.00778 0.02011 0.01615 281 20 H 1S -0.01467 -0.00883 0.00068 -0.00244 -0.00246 282 2S -0.01774 -0.00625 0.00665 -0.01858 -0.01929 283 21 H 1S 0.00617 -0.00468 -0.00112 -0.00007 0.00007 284 2S 0.00707 -0.00541 0.00152 0.00389 -0.00316 16 17 18 19 20 16 7D+2 1.51772 17 7D-2 0.00141 1.51876 18 8D 0 -0.00109 -0.00219 0.16354 19 8D+1 0.00124 -0.00257 0.00072 0.15840 20 8D-1 -0.00408 -0.00109 -0.00074 0.00102 0.15958 21 8D+2 0.49370 0.00132 -0.00052 0.00054 -0.00116 22 8D-2 0.00142 0.49298 -0.00103 -0.00110 -0.00025 23 2 Cu 1S 0.00007 0.00036 0.00028 -0.00002 0.00005 24 2S 0.00202 -0.00720 0.00993 -0.00069 0.00153 25 3S 0.03179 -0.01109 0.00544 0.00113 -0.00767 26 4PX -0.00030 0.00050 0.00036 0.00113 0.00008 27 4PY -0.00031 0.00010 -0.00073 0.00022 0.00088 28 4PZ -0.00023 0.00046 -0.00072 0.00018 0.00007 29 5PX 0.00213 0.00285 -0.00083 -0.00117 -0.00022 30 5PY 0.00848 0.00258 0.00174 -0.00157 -0.00159 31 5PZ -0.00742 -0.00234 0.00395 -0.00120 0.00174 32 6PX -0.00831 0.00403 0.00029 -0.01325 -0.00916 33 6PY 0.04345 0.03733 -0.00204 0.00200 -0.01355 34 6PZ 0.00157 -0.00505 0.00219 -0.00259 -0.00031 35 7D 0 0.00089 -0.00160 -0.00063 -0.00145 0.00102 36 7D+1 0.00064 -0.00294 -0.00154 -0.00581 -0.00060 37 7D-1 -0.00114 -0.00127 0.00129 0.00049 -0.00507 38 7D+2 -0.00061 0.00096 -0.00050 0.00122 0.00163 39 7D-2 -0.00009 -0.00066 -0.00076 0.00205 0.00030 40 8D 0 0.00042 -0.00073 0.00006 -0.00050 0.00032 41 8D+1 0.00013 -0.00169 -0.00055 -0.00243 -0.00028 42 8D-1 -0.00175 -0.00093 0.00021 0.00041 -0.00189 43 8D+2 0.00048 0.00092 0.00000 0.00043 0.00055 44 8D-2 -0.00020 0.00033 -0.00042 0.00091 0.00005 45 3 Cu 1S -0.00038 0.00166 -0.00058 -0.00046 0.00033 46 2S 0.00190 -0.00367 -0.01643 -0.00694 0.00634 47 3S -0.13668 0.13833 -0.01249 -0.02512 0.01170 48 4PX -0.00048 0.00035 -0.00083 0.00016 0.00138 49 4PY -0.00060 0.00008 -0.00030 0.00135 0.00159 50 4PZ 0.00027 -0.00120 0.00124 0.00089 -0.00070 51 5PX 0.01975 -0.02365 0.00084 -0.00116 -0.00248 52 5PY -0.01328 0.01165 0.00211 -0.00259 -0.00148 53 5PZ 0.02358 -0.03273 -0.00083 0.00079 -0.00031 54 6PX -0.02773 0.02467 -0.00061 -0.00015 -0.00701 55 6PY 0.00194 0.00767 0.00024 -0.01314 -0.00860 56 6PZ 0.04439 -0.04545 -0.00410 0.00169 0.00135 57 7D 0 -0.00172 0.00488 -0.00563 -0.00772 0.00369 58 7D+1 0.00191 0.00247 -0.00752 -0.00176 0.00135 59 7D-1 0.00576 0.00321 0.00353 0.00130 -0.00119 60 7D+2 -0.00038 -0.00257 0.00000 -0.00085 -0.00265 61 7D-2 -0.00029 -0.00079 0.00038 -0.00114 0.00022 62 8D 0 -0.00155 0.00355 -0.00216 -0.00328 0.00157 63 8D+1 -0.00037 0.00132 -0.00322 -0.00075 0.00036 64 8D-1 0.00110 -0.00079 0.00145 0.00047 -0.00067 65 8D+2 0.00023 -0.00105 -0.00021 -0.00012 -0.00073 66 8D-2 -0.00015 0.00002 0.00040 -0.00026 0.00010 67 4 Cu 1S 0.00008 -0.00056 0.00025 -0.00071 0.00021 68 2S -0.00219 0.00410 -0.00330 0.01111 -0.00510 69 3S 0.11605 -0.01717 0.00990 -0.02135 0.00792 70 4PX 0.00016 0.00017 -0.00022 0.00087 0.00064 71 4PY -0.00061 0.00166 -0.00022 0.00027 0.00120 72 4PZ -0.00008 0.00081 -0.00173 0.00009 -0.00061 73 5PX 0.00724 -0.00589 0.00190 -0.00607 -0.00121 74 5PY -0.01268 -0.00412 -0.00002 0.00321 -0.00256 75 5PZ -0.03559 0.00880 0.00563 0.00741 0.00058 76 6PX -0.03610 -0.00719 0.00765 -0.02200 0.00415 77 6PY 0.03090 -0.03207 -0.00145 -0.00407 -0.00131 78 6PZ -0.11488 -0.03996 0.00957 -0.03241 0.00347 79 7D 0 -0.00064 0.00690 -0.00244 -0.00191 -0.00181 80 7D+1 -0.00331 0.00054 0.00163 0.00078 0.00081 81 7D-1 -0.00090 -0.00321 -0.00237 -0.00079 0.00153 82 7D+2 0.00102 0.00296 -0.00004 0.00222 0.00106 83 7D-2 -0.00031 0.00062 0.00058 -0.00043 0.00281 84 8D 0 0.00099 0.00153 -0.00091 -0.00079 -0.00034 85 8D+1 -0.00179 0.00027 0.00054 0.00019 0.00050 86 8D-1 0.00146 -0.00147 -0.00065 -0.00065 0.00074 87 8D+2 -0.00007 0.00073 0.00009 0.00081 0.00045 88 8D-2 -0.00025 -0.00045 0.00013 -0.00049 0.00114 89 5 Cu 1S -0.00016 -0.00045 -0.00050 -0.00008 -0.00016 90 2S -0.00119 0.01103 -0.01179 0.00391 0.01092 91 3S -0.05333 -0.13062 -0.02877 0.00871 0.00052 92 4PX -0.00043 0.00164 0.00134 0.00157 -0.00082 93 4PY 0.00070 0.00043 -0.00091 -0.00065 0.00125 94 4PZ 0.00005 0.00149 -0.00048 0.00093 -0.00063 95 5PX -0.00032 -0.01640 -0.00598 -0.00635 -0.00190 96 5PY -0.00514 -0.01199 0.00068 -0.00112 -0.00040 97 5PZ 0.01002 0.02064 0.00847 -0.00073 0.00426 98 6PX -0.06339 0.01125 0.00462 -0.00896 0.01180 99 6PY 0.11836 0.05718 -0.00625 -0.00582 -0.03255 100 6PZ 0.11741 0.13748 -0.00285 -0.01068 -0.03548 101 7D 0 -0.00197 -0.00329 -0.00965 0.00337 0.00123 102 7D+1 -0.00086 -0.00309 0.00559 0.00202 0.00047 103 7D-1 0.00082 0.00001 -0.00077 0.00053 0.00052 104 7D+2 -0.00353 0.00246 0.00218 0.00099 -0.00148 105 7D-2 -0.00043 0.00074 0.00032 0.00424 0.00041 106 8D 0 -0.00061 -0.00142 -0.00373 0.00140 0.00040 107 8D+1 0.00027 -0.00181 0.00260 0.00057 0.00044 108 8D-1 -0.00096 0.00013 0.00023 0.00021 0.00012 109 8D+2 -0.00016 0.00033 0.00054 0.00015 -0.00050 110 8D-2 -0.00033 0.00005 -0.00010 0.00145 -0.00004 111 6 Cu 1S -0.00262 -0.00051 -0.00129 -0.00006 -0.00165 112 2S -0.03415 -0.00373 0.01894 0.00410 -0.02369 113 3S -0.08012 0.02811 0.04258 0.01214 -0.06414 114 4PX 0.00083 0.01029 -0.00015 -0.00611 0.00022 115 4PY -0.00418 0.00018 -0.00626 0.00006 -0.00016 116 4PZ -0.01262 -0.00055 0.00066 0.00013 -0.00526 117 5PX 0.00845 -0.07278 0.00028 0.01411 -0.00365 118 5PY 0.01047 0.00602 0.02702 0.00096 -0.01542 119 5PZ 0.08136 -0.00084 -0.01034 0.00190 0.03860 120 6PX -0.00999 -0.04813 0.00077 0.00038 0.00587 121 6PY -0.04617 -0.01849 -0.00045 0.00732 0.00632 122 6PZ 0.16690 0.09404 -0.00487 -0.01972 -0.05592 123 7D 0 0.03081 -0.00272 0.00879 0.00065 0.00786 124 7D+1 -0.00356 -0.02201 0.00159 0.00567 -0.00063 125 7D-1 0.00878 -0.00044 0.00752 -0.00002 -0.00614 126 7D+2 -0.00472 -0.00046 0.00734 -0.00041 0.00186 127 7D-2 0.00100 0.00295 -0.00069 -0.01059 0.00080 128 8D 0 0.00642 -0.00073 0.00060 0.00016 0.00205 129 8D+1 -0.00040 0.00066 0.00057 -0.00034 -0.00036 130 8D-1 0.00161 0.00060 0.00105 0.00012 -0.00189 131 8D+2 -0.00140 -0.00145 0.00050 0.00012 0.00033 132 8D-2 0.00089 -0.00197 -0.00021 -0.00185 0.00022 133 7 Cu 1S 0.00151 -0.00156 -0.00176 -0.00111 0.00061 134 2S 0.02519 -0.02137 0.00852 -0.01357 0.00556 135 3S 0.07339 -0.08927 0.02271 -0.04013 0.03115 136 4PX 0.00195 0.00280 -0.00669 0.00191 -0.00260 137 4PY 0.00466 0.00555 0.00324 -0.00292 -0.00297 138 4PZ 0.00990 -0.01029 0.00083 -0.00577 0.00189 139 5PX 0.01385 -0.04009 0.01941 -0.02334 0.01014 140 5PY -0.04180 -0.01894 -0.00529 0.01385 0.00399 141 5PZ -0.08382 0.06930 -0.00509 0.04045 -0.01605 142 6PX 0.09406 0.01201 -0.01230 0.02543 -0.00249 143 6PY -0.12143 -0.04397 0.00548 -0.01739 -0.00187 144 6PZ -0.18233 0.00310 0.01043 -0.05223 0.01666 145 7D 0 -0.02105 0.01810 0.00967 0.00482 -0.00374 146 7D+1 -0.00627 -0.00592 0.00275 -0.00172 0.00144 147 7D-1 -0.01379 -0.01370 -0.00159 0.00207 0.00419 148 7D+2 -0.00102 0.00608 -0.00487 -0.00260 -0.00616 149 7D-2 0.00546 0.00135 0.00482 -0.00103 -0.00550 150 8D 0 -0.00394 0.00416 0.00088 0.00114 -0.00063 151 8D+1 0.00046 0.00174 -0.00039 0.00047 -0.00128 152 8D-1 0.00046 0.00071 -0.00013 -0.00025 -0.00007 153 8D+2 -0.00142 0.00041 -0.00066 -0.00096 -0.00105 154 8D-2 0.00085 -0.00192 0.00073 0.00030 -0.00061 155 8 Cu 1S 0.00316 0.00053 -0.00043 0.00027 -0.00171 156 2S -0.00381 0.00131 -0.00461 0.00028 -0.00933 157 3S 0.03007 -0.05747 -0.01523 0.00892 -0.03514 158 4PX 0.00081 -0.00247 -0.00069 0.00212 -0.00013 159 4PY -0.00208 -0.00096 0.00010 0.00013 0.00195 160 4PZ -0.00215 -0.00113 0.00078 -0.00027 0.00313 161 5PX 0.00684 -0.01569 0.00233 -0.00416 -0.00071 162 5PY 0.00167 0.01242 0.00429 -0.00126 0.00022 163 5PZ 0.00826 0.00314 0.00025 -0.00060 -0.00342 164 6PX 0.03474 -0.04784 -0.00243 -0.00304 -0.00111 165 6PY 0.02629 0.01125 0.00112 0.00189 0.00657 166 6PZ -0.01094 0.03078 -0.00222 0.01046 -0.01549 167 7D 0 0.00344 0.00181 0.00401 0.00027 0.00292 168 7D+1 -0.00309 0.00942 0.00040 0.00496 0.00136 169 7D-1 0.00047 0.00359 -0.00224 0.00126 -0.00583 170 7D+2 -0.00201 -0.00307 0.00513 -0.00159 0.00324 171 7D-2 -0.00292 0.00905 0.00260 -0.00053 0.00070 172 8D 0 -0.00131 -0.00019 0.00159 -0.00002 0.00133 173 8D+1 -0.00082 0.00430 0.00017 0.00142 0.00051 174 8D-1 -0.00161 0.00066 -0.00117 0.00050 -0.00158 175 8D+2 0.00046 -0.00051 0.00238 -0.00045 0.00095 176 8D-2 -0.00107 0.00438 0.00096 -0.00027 0.00033 177 9 Cu 1S 0.00063 0.00119 -0.00111 0.00107 0.00103 178 2S 0.01167 0.02352 0.02107 0.01846 0.00760 179 3S 0.01225 0.09355 0.03739 0.03996 0.05186 180 4PX -0.00566 -0.00021 0.00471 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2S 0.00077 -0.00066 -0.00578 -0.00989 -0.00728 201 3S 0.08098 0.09549 0.00123 0.01821 -0.00581 202 4PX -0.00050 0.00061 0.00095 0.00146 0.00006 203 4PY 0.00028 -0.00039 -0.00134 -0.00024 0.00131 204 4PZ -0.00033 0.00125 -0.00122 0.00056 -0.00098 205 5PX 0.00811 -0.00792 -0.00285 -0.00588 0.00032 206 5PY -0.01916 -0.00451 0.00439 -0.00112 -0.00341 207 5PZ -0.02428 -0.03635 0.00601 -0.00668 0.00285 208 6PX 0.03791 0.04524 0.00212 -0.03146 -0.03069 209 6PY -0.00514 -0.00485 -0.00318 -0.01183 0.00754 210 6PZ -0.05109 -0.04826 0.00037 0.03802 0.03300 211 7D 0 0.00297 0.00077 -0.00727 0.00108 -0.00152 212 7D+1 0.00196 -0.00056 0.00293 -0.00025 -0.00097 213 7D-1 -0.00199 0.00311 -0.00361 -0.00101 0.00030 214 7D+2 0.00019 -0.00047 -0.00159 -0.00210 0.00148 215 7D-2 0.00168 -0.00371 -0.00066 -0.00031 -0.00259 216 8D 0 0.00143 0.00169 -0.00255 0.00036 -0.00079 217 8D+1 0.00141 -0.00009 0.00069 -0.00001 -0.00078 218 8D-1 0.00081 0.00119 -0.00146 -0.00035 0.00006 219 8D+2 -0.00072 -0.00018 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1S 0.00185 0.00122 -0.00127 0.00229 0.00243 240 2S -0.00508 -0.00253 0.00271 -0.00658 -0.00676 241 3S -0.01913 -0.00444 0.00309 -0.01749 -0.01762 242 4PX -0.00258 -0.00083 -0.00378 0.01164 -0.01379 243 4PY 0.00026 0.01858 0.00669 -0.01309 0.01326 244 4PZ -0.00538 -0.00136 0.00414 -0.00149 0.00291 245 5PX -0.01200 -0.00880 -0.00315 0.01749 0.00340 246 5PY 0.02470 -0.00517 0.00087 -0.00322 0.01234 247 5PZ 0.02296 0.00741 0.00983 0.02051 0.01779 248 14 C 1S 0.00052 -0.00216 0.00185 0.00020 -0.00051 249 2S -0.00176 -0.00059 -0.00401 -0.00033 0.00110 250 3S -0.00584 0.05620 -0.00485 -0.01870 -0.01397 251 4PX -0.01024 0.00229 -0.00320 0.00192 0.00023 252 4PY 0.01215 -0.00116 -0.00063 -0.00143 0.00192 253 4PZ -0.00020 0.00889 -0.00479 -0.00034 0.00202 254 5PX -0.02447 -0.00705 -0.00146 -0.01022 -0.01205 255 5PY 0.01307 -0.01169 0.00070 -0.01057 -0.00600 256 5PZ -0.00396 0.03048 -0.00125 -0.01582 -0.01014 257 15 H 1S 0.00035 -0.00711 0.00360 0.00255 0.00124 258 2S 0.00235 0.00204 0.00485 -0.00045 -0.00398 259 16 C 1S -0.00095 -0.00156 0.00188 0.00039 -0.00033 260 2S 0.00078 -0.00044 -0.00414 -0.00069 0.00085 261 3S 0.01844 0.03422 -0.00376 0.01474 0.01465 262 4PX 0.01033 -0.00219 0.00117 0.00175 -0.00149 263 4PY -0.01151 0.00020 0.00316 0.00016 0.00193 264 4PZ 0.00131 0.00694 -0.00486 -0.00170 0.00066 265 5PX 0.01272 0.01946 -0.00124 -0.00874 -0.01135 266 5PY -0.02432 0.02731 0.00074 -0.01252 -0.00729 267 5PZ 0.00912 -0.01142 -0.00016 0.01124 0.01212 268 17 H 1S -0.00220 -0.00617 0.00356 -0.00152 -0.00253 269 2S 0.00536 0.00720 0.00539 0.00297 0.00072 270 18 C 1S 0.00011 0.00105 -0.00010 0.00003 0.00000 271 2S -0.00056 -0.00155 -0.00030 -0.00007 0.00010 272 3S -0.00233 -0.04177 0.00256 -0.00075 0.00032 273 4PX 0.00069 0.00633 0.00433 -0.01021 0.00895 274 4PY -0.00021 -0.00810 -0.00494 0.00893 -0.01226 275 4PZ -0.00073 -0.00596 0.00044 0.00222 -0.00255 276 5PX -0.00540 0.02262 0.00315 -0.01451 0.00136 277 5PY -0.00515 0.00737 -0.00430 0.00047 -0.01410 278 5PZ -0.00051 0.00455 0.00196 0.00351 -0.00324 279 19 H 1S 0.00056 -0.00105 -0.00002 0.00043 0.00033 280 2S 0.00595 0.01206 0.00312 0.00675 0.00514 281 20 H 1S -0.00064 -0.00059 -0.00003 -0.00033 -0.00030 282 2S -0.00157 0.01274 0.00275 -0.00599 -0.00656 283 21 H 1S 0.00015 0.00165 -0.00117 -0.00021 0.00024 284 2S 0.00169 0.01761 -0.00062 0.00101 -0.00072 21 22 23 24 25 21 8D+2 0.16075 22 8D-2 0.00076 0.16017 23 2 Cu 1S 0.00004 0.00017 2.01004 24 2S 0.00041 -0.00140 0.01668 0.42095 25 3S 0.01100 -0.00304 0.01451 0.19798 0.33490 26 4PX -0.00005 0.00022 -0.00104 -0.00324 0.02271 27 4PY -0.00005 0.00005 0.00035 -0.00318 -0.01823 28 4PZ -0.00015 0.00009 0.00685 0.03924 -0.09660 29 5PX 0.00069 0.00086 0.00089 -0.00008 0.00877 30 5PY 0.00290 0.00101 -0.00114 0.00880 0.00242 31 5PZ -0.00256 -0.00056 -0.00384 -0.01810 -0.08603 32 6PX -0.00272 0.00167 0.00041 0.00216 0.01804 33 6PY 0.01432 0.01247 0.00298 -0.00821 0.01777 34 6PZ 0.00022 -0.00141 0.00018 0.03259 -0.01580 35 7D 0 -0.00045 -0.00039 -0.00145 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0.00288 -0.00041 0.00569 56 6PZ 0.01450 -0.01508 0.00623 -0.00891 0.04619 57 7D 0 -0.00154 0.00236 -0.00171 -0.00879 -0.01547 58 7D+1 0.00033 0.00132 0.00306 0.02767 0.06831 59 7D-1 0.00161 0.00048 -0.00240 -0.01636 -0.03907 60 7D+2 0.00020 -0.00082 -0.00086 0.00228 -0.04725 61 7D-2 -0.00037 0.00008 0.00327 0.02082 0.04031 62 8D 0 -0.00082 0.00138 -0.00047 -0.00053 -0.00404 63 8D+1 -0.00021 0.00065 0.00100 0.00829 0.02116 64 8D-1 0.00029 -0.00044 -0.00077 -0.00501 -0.01236 65 8D+2 0.00019 -0.00034 -0.00040 0.00035 -0.01555 66 8D-2 -0.00017 0.00012 0.00111 0.00806 0.01247 67 4 Cu 1S -0.00009 -0.00019 -0.00234 -0.00495 -0.00160 68 2S -0.00088 0.00102 -0.00705 0.13294 0.01209 69 3S 0.03788 -0.00506 0.00090 -0.05249 -0.20400 70 4PX -0.00036 0.00015 -0.00246 -0.01874 -0.01438 71 4PY 0.00010 0.00041 0.00113 0.01057 0.00225 72 4PZ 0.00068 -0.00004 -0.00376 -0.05563 -0.02588 73 5PX 0.00232 -0.00192 -0.00090 0.02414 -0.03350 74 5PY -0.00434 -0.00127 -0.00045 -0.01597 0.01708 75 5PZ -0.01195 0.00295 0.00015 0.14816 0.04308 76 6PX -0.01225 -0.00224 -0.00342 0.01050 -0.00458 77 6PY 0.01024 -0.01093 -0.00004 0.02207 0.02873 78 6PZ -0.03816 -0.01256 -0.00824 0.05469 -0.00421 79 7D 0 0.00142 0.00153 0.00240 0.06508 0.30007 80 7D+1 -0.00123 -0.00005 -0.00227 -0.00611 0.09993 81 7D-1 0.00057 -0.00084 0.00031 -0.00218 -0.10848 82 7D+2 -0.00002 0.00080 -0.00197 -0.00627 0.01560 83 7D-2 -0.00002 -0.00017 0.00144 0.00774 -0.03291 84 8D 0 0.00088 0.00031 0.00108 0.02266 0.10121 85 8D+1 -0.00069 -0.00001 -0.00010 -0.00131 0.03432 86 8D-1 0.00076 -0.00043 -0.00026 -0.00090 -0.03625 87 8D+2 -0.00013 0.00021 -0.00075 -0.00169 0.00382 88 8D-2 -0.00009 -0.00029 0.00018 0.00052 -0.01034 89 5 Cu 1S -0.00008 -0.00020 -0.00131 -0.00483 -0.01063 90 2S -0.00039 0.00226 -0.00632 0.04962 -0.00359 91 3S -0.01822 -0.04509 -0.00299 -0.05426 -0.09643 92 4PX -0.00010 0.00042 -0.00025 0.00573 -0.01266 93 4PY 0.00015 0.00013 -0.00192 -0.02980 -0.02981 94 4PZ -0.00044 -0.00015 -0.00265 -0.04214 -0.03825 95 5PX 0.00004 -0.00541 0.00068 -0.01753 -0.00825 96 5PY -0.00186 -0.00378 -0.00426 0.05221 -0.00327 97 5PZ 0.00340 0.00780 -0.00279 0.10497 0.04783 98 6PX -0.02115 0.00382 -0.00194 0.01925 -0.01956 99 6PY 0.03951 0.01891 -0.00029 -0.03352 0.00604 100 6PZ 0.03926 0.04604 0.00215 -0.00508 0.02056 101 7D 0 -0.00083 -0.00151 0.00253 0.03179 0.17512 102 7D+1 -0.00032 -0.00158 0.00023 -0.00817 0.03547 103 7D-1 -0.00044 -0.00046 -0.00046 -0.00413 0.11269 104 7D+2 -0.00013 0.00005 0.00322 0.01453 0.04845 105 7D-2 -0.00015 0.00007 -0.00129 -0.01215 -0.01242 106 8D 0 -0.00027 -0.00062 0.00065 0.01194 0.05932 107 8D+1 0.00004 -0.00084 0.00002 -0.00299 0.01204 108 8D-1 -0.00058 -0.00014 -0.00077 -0.00025 0.03807 109 8D+2 0.00026 -0.00015 0.00156 0.00507 0.01667 110 8D-2 -0.00010 -0.00003 -0.00042 -0.00361 -0.00361 111 6 Cu 1S -0.00119 -0.00011 0.00004 0.00062 -0.00363 112 2S -0.01059 -0.00099 0.00083 -0.01302 0.03362 113 3S -0.02595 0.00926 -0.00469 0.05729 0.10391 114 4PX 0.00033 0.00402 0.00009 -0.00261 -0.00516 115 4PY -0.00295 -0.00003 0.00010 -0.00232 -0.01459 116 4PZ -0.00309 0.00019 0.00029 0.02390 0.00217 117 5PX 0.00282 -0.02408 0.00042 0.00582 -0.00229 118 5PY 0.00320 0.00207 0.00047 0.01308 0.03671 119 5PZ 0.02665 -0.00080 -0.00165 -0.06205 -0.01200 120 6PX -0.00342 -0.01583 0.00473 -0.00372 0.01543 121 6PY -0.01552 -0.00636 -0.00098 0.01423 0.00720 122 6PZ 0.05691 0.03200 0.00297 -0.04870 0.00125 123 7D 0 0.00589 0.00002 0.00113 -0.01307 -0.02672 124 7D+1 -0.00056 0.00091 -0.00001 0.01380 -0.05366 125 7D-1 -0.00011 0.00006 0.00117 0.00944 0.05017 126 7D+2 -0.00218 -0.00084 0.00004 0.00432 0.06881 127 7D-2 0.00064 -0.00136 -0.00023 -0.00776 -0.04213 128 8D 0 0.00075 0.00007 0.00037 -0.00520 -0.00916 129 8D+1 0.00009 0.00288 0.00003 0.00430 -0.01800 130 8D-1 -0.00047 0.00027 0.00046 0.00254 0.01656 131 8D+2 -0.00068 -0.00071 -0.00006 0.00072 0.02221 132 8D-2 0.00039 -0.00141 -0.00016 -0.00210 -0.01415 133 7 Cu 1S 0.00049 -0.00040 0.00000 -0.00116 0.00116 134 2S 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0.00048 0.00027 -0.00198 -0.00186 133 7 Cu 1S 0.00009 -0.00038 -0.00047 -0.00045 0.00028 134 2S 0.00828 -0.00036 0.00212 -0.02156 -0.00185 135 3S -0.01981 0.00189 -0.02486 0.00519 0.00941 136 4PX 0.00065 0.00017 0.00124 -0.00142 -0.00075 137 4PY -0.00014 0.00114 -0.00072 0.00093 -0.00348 138 4PZ -0.00027 -0.00065 -0.00203 0.00034 -0.00030 139 5PX -0.00300 -0.00010 -0.00900 0.00570 0.00207 140 5PY 0.00229 -0.00322 0.00375 -0.00102 0.00977 141 5PZ -0.00226 0.00064 0.00217 0.00223 -0.00342 142 6PX -0.01511 -0.00413 -0.01474 0.00329 0.00233 143 6PY -0.00189 -0.00032 0.00966 0.00124 -0.00256 144 6PZ 0.00009 -0.00262 -0.01428 0.01129 0.00126 145 7D 0 -0.00076 0.00099 0.00113 0.00803 0.00495 146 7D+1 0.00125 -0.00262 -0.00084 -0.00049 0.00630 147 7D-1 -0.00202 0.00199 0.00001 -0.00015 -0.00034 148 7D+2 0.00281 0.00207 0.00214 -0.00542 -0.00505 149 7D-2 0.00180 0.00239 -0.00031 -0.00285 -0.00857 150 8D 0 -0.00054 0.00012 -0.00043 0.00293 0.00177 151 8D+1 0.00056 -0.00087 -0.00098 -0.00063 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191 7D-1 0.00011 0.00167 0.00080 0.01023 -0.00149 192 7D+2 -0.00274 0.00080 -0.00085 0.00497 -0.00081 193 7D-2 -0.00180 -0.00176 0.00122 0.00976 0.00339 194 8D 0 0.00063 0.00045 0.00057 -0.00139 0.00009 195 8D+1 -0.00045 0.00035 0.00082 0.00143 -0.00081 196 8D-1 -0.00039 0.00064 0.00080 0.00375 -0.00065 197 8D+2 -0.00058 0.00018 -0.00031 0.00137 -0.00033 198 8D-2 -0.00047 -0.00064 0.00033 0.00297 0.00151 199 10 Cu 1S -0.00027 0.00022 0.00153 -0.00226 -0.00024 200 2S -0.00830 -0.00126 0.01766 0.02382 0.00704 201 3S -0.04093 -0.02742 0.03494 -0.02747 0.00251 202 4PX 0.00167 0.00009 0.00138 0.00325 0.00167 203 4PY -0.00051 0.00081 0.00065 0.00675 -0.00603 204 4PZ -0.00283 -0.00063 0.00075 -0.00005 0.00011 205 5PX -0.00097 0.00115 -0.01164 0.01127 0.00128 206 5PY 0.00369 -0.00315 -0.00229 0.00140 0.00450 207 5PZ 0.00121 0.00451 0.01017 -0.01351 -0.00111 208 6PX 0.04254 0.03035 -0.01619 0.00291 -0.00417 209 6PY 0.02019 -0.00928 -0.01333 0.00305 0.01238 210 6PZ -0.04976 -0.01174 0.02515 0.01070 0.00151 211 7D 0 -0.01892 -0.00180 0.00172 0.06229 0.00265 212 7D+1 0.01112 0.00547 -0.02327 -0.04088 -0.01587 213 7D-1 0.00677 -0.01325 -0.00450 -0.03002 0.05077 214 7D+2 -0.00051 -0.00367 0.01227 0.00799 -0.00187 215 7D-2 -0.00449 0.00953 0.00548 0.00454 -0.01443 216 8D 0 -0.00499 -0.00012 -0.00146 0.02012 0.00090 217 8D+1 -0.00100 0.00050 -0.00397 -0.01358 -0.00534 218 8D-1 0.00144 -0.00506 -0.00105 -0.01008 0.01673 219 8D+2 0.00201 -0.00012 0.00216 0.00282 -0.00085 220 8D-2 0.00001 0.00389 0.00031 0.00127 -0.00455 221 11 N 1S 0.00022 -0.00036 -0.00038 -0.00065 0.00101 222 2S -0.00028 0.00081 0.00069 0.00155 -0.00232 223 3S -0.00233 0.00188 0.00223 0.00369 -0.00570 224 4PX -0.00005 0.00007 0.00021 -0.00110 -0.00105 225 4PY 0.00007 -0.00007 -0.00021 -0.00128 -0.00036 226 4PZ -0.00105 0.00161 0.00189 0.00415 -0.00512 227 5PX 0.00097 0.00072 0.00009 0.00124 0.00052 228 5PY 0.00088 0.00059 -0.00092 0.00042 0.00062 229 5PZ -0.00034 0.00140 0.00287 0.00313 -0.00331 230 12 C 1S -0.00009 -0.00006 0.00000 0.00023 0.00030 231 2S -0.00003 0.00013 -0.00014 -0.00055 -0.00062 232 3S 0.00067 0.00099 0.00190 -0.00136 -0.00377 233 4PX 0.00006 0.00052 0.00052 0.00055 -0.00105 234 4PY -0.00041 0.00041 0.00024 0.00165 -0.00122 235 4PZ 0.00019 0.00019 0.00003 -0.00166 -0.00122 236 5PX -0.00058 -0.00030 -0.00077 -0.00014 -0.00075 237 5PY -0.00032 0.00088 0.00025 0.00080 -0.00114 238 5PZ -0.00049 -0.00226 -0.00190 -0.00269 0.00160 239 13 C 1S 0.00003 0.00007 0.00006 -0.00023 -0.00016 240 2S -0.00032 -0.00004 -0.00027 0.00038 0.00049 241 3S 0.00129 0.00008 0.00046 0.00228 0.00056 242 4PX 0.00048 -0.00039 -0.00029 -0.00137 0.00119 243 4PY 0.00005 -0.00022 -0.00035 -0.00080 0.00180 244 4PZ -0.00012 -0.00016 -0.00019 0.00263 0.00116 245 5PX 0.00139 -0.00007 0.00018 -0.00048 0.00060 246 5PY 0.00095 -0.00037 0.00048 -0.00013 0.00077 247 5PZ 0.00077 0.00044 -0.00132 0.00092 0.00215 248 14 C 1S 0.00007 -0.00003 -0.00003 -0.00043 0.00011 249 2S -0.00018 0.00027 0.00012 0.00103 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-0.00090 0.00028 -0.00100 0.00099 270 18 C 1S 0.00002 -0.00005 -0.00003 -0.00022 0.00026 271 2S -0.00024 0.00022 -0.00011 0.00059 -0.00062 272 3S 0.00122 0.00023 0.00119 0.00071 -0.00143 273 4PX -0.00013 0.00013 0.00000 0.00020 -0.00033 274 4PY 0.00022 0.00001 0.00009 -0.00103 0.00007 275 4PZ 0.00000 0.00010 0.00012 0.00064 -0.00062 276 5PX 0.00000 -0.00088 -0.00063 -0.00057 0.00030 277 5PY 0.00032 -0.00075 -0.00033 -0.00111 0.00018 278 5PZ 0.00010 -0.00014 0.00042 -0.00025 -0.00003 279 19 H 1S 0.00009 -0.00006 -0.00014 -0.00052 0.00030 280 2S -0.00027 -0.00050 -0.00029 -0.00069 0.00103 281 20 H 1S 0.00004 -0.00010 -0.00011 0.00004 0.00043 282 2S -0.00004 -0.00031 -0.00053 -0.00033 0.00111 283 21 H 1S -0.00004 0.00002 -0.00006 -0.00020 0.00011 284 2S -0.00005 -0.00027 0.00015 -0.00049 0.00056 31 32 33 34 35 31 5PZ 0.04770 32 6PX -0.00549 0.05230 33 6PY -0.00542 0.01041 0.04172 34 6PZ 0.01537 0.00436 -0.00205 0.02633 35 7D 0 0.10055 -0.00675 0.00872 0.12099 1.49517 36 7D+1 -0.01177 -0.01636 0.00007 -0.03213 -0.00202 37 7D-1 0.01290 -0.03162 0.03971 -0.00194 0.00265 38 7D+2 0.00585 -0.04840 -0.00408 0.00178 -0.00022 39 7D-2 0.00458 -0.04964 0.02097 -0.00507 0.00058 40 8D 0 0.03220 -0.00245 0.00300 0.04164 0.49709 41 8D+1 -0.00362 -0.00578 0.00027 -0.01085 -0.00090 42 8D-1 0.00353 -0.01073 0.01359 -0.00101 0.00048 43 8D+2 0.00228 -0.01645 -0.00139 0.00071 -0.00009 44 8D-2 0.00167 -0.01718 0.00725 -0.00170 0.00017 45 3 Cu 1S 0.00039 0.00219 -0.00131 0.00116 -0.00037 46 2S -0.01523 0.00152 -0.00912 -0.02279 -0.00598 47 3S 0.01084 0.02742 -0.01998 -0.00536 0.00569 48 4PX 0.00274 -0.00542 -0.00102 -0.00186 -0.00060 49 4PY -0.00510 0.00301 -0.00746 -0.00209 -0.00035 50 4PZ 0.00136 0.00664 -0.00314 0.00029 0.00252 51 5PX 0.00125 -0.00495 0.00392 0.00510 0.00589 52 5PY 0.00413 0.00480 -0.00442 0.00114 -0.00182 53 5PZ -0.00831 0.00075 0.00102 -0.00589 -0.00627 54 6PX 0.00358 0.00660 0.00230 0.00109 0.00479 55 6PY 0.00529 0.01037 -0.00705 0.00277 0.00741 56 6PZ -0.01020 0.00085 -0.00918 -0.00041 -0.00252 57 7D 0 -0.01183 -0.03210 0.00681 -0.03354 0.00168 58 7D+1 -0.00163 -0.00717 0.06742 -0.00824 -0.00114 59 7D-1 -0.00436 0.07651 0.03431 0.01694 0.00253 60 7D+2 0.01506 -0.00870 0.01404 0.00357 -0.00174 61 7D-2 0.00025 -0.01615 0.04284 -0.00449 0.01036 62 8D 0 -0.00359 -0.01070 0.00234 -0.01066 0.00132 63 8D+1 -0.00040 -0.00246 0.02289 -0.00295 0.00021 64 8D-1 -0.00146 0.02591 0.01163 0.00571 0.00059 65 8D+2 0.00510 -0.00320 0.00470 0.00083 -0.00115 66 8D-2 0.00008 -0.00621 0.01436 -0.00091 0.00482 67 4 Cu 1S 0.00097 -0.00337 0.00215 0.00153 -0.00041 68 2S -0.03456 0.00438 -0.01041 -0.00846 0.02747 69 3S 0.04467 -0.05134 0.01813 0.03037 0.27686 70 4PX 0.00636 0.00032 0.00544 -0.00026 -0.02064 71 4PY -0.00339 0.01560 0.01162 0.00395 0.01116 72 4PZ -0.00536 -0.01911 0.01061 -0.00474 -0.01897 73 5PX 0.00806 -0.00511 0.00286 0.00986 0.09028 74 5PY 0.00104 0.01059 -0.00294 -0.00323 -0.05034 75 5PZ 0.01988 -0.00321 -0.00803 0.01903 0.05801 76 6PX 0.00100 0.01521 -0.00806 0.00577 -0.01835 77 6PY -0.01074 0.00614 -0.01156 -0.00040 -0.03127 78 6PZ 0.01143 0.08111 -0.02996 0.01478 -0.06899 79 7D 0 -0.08875 0.04284 0.00722 -0.03243 0.01204 80 7D+1 -0.08226 -0.03412 0.00899 0.01477 -0.03947 81 7D-1 0.05723 0.05109 -0.02908 -0.00194 0.02007 82 7D+2 -0.02085 0.06285 0.06705 0.01446 -0.01669 83 7D-2 0.01747 0.05412 0.03220 -0.00655 0.02450 84 8D 0 -0.02991 0.01477 0.00250 -0.01087 0.00092 85 8D+1 -0.02737 -0.01089 0.00237 0.00581 -0.00578 86 8D-1 0.01914 0.01751 -0.01044 -0.00091 0.00183 87 8D+2 -0.00653 0.02101 0.02234 0.00508 -0.00297 88 8D-2 0.00597 0.01891 0.01021 -0.00242 0.00310 89 5 Cu 1S 0.00404 -0.00330 -0.00070 0.00176 -0.00251 90 2S -0.03433 0.00454 -0.00794 -0.01697 -0.00428 91 3S 0.04320 -0.03220 -0.04421 0.01575 0.00004 92 4PX 0.00343 0.00069 0.00258 0.00283 -0.00014 93 4PY 0.01010 -0.01049 -0.01038 -0.00363 -0.01351 94 4PZ 0.00777 0.00296 -0.02095 0.00211 -0.00057 95 5PX 0.00215 0.00548 -0.00156 0.00100 0.00333 96 5PY 0.01022 -0.00503 -0.01285 0.00888 0.03298 97 5PZ 0.00406 -0.00195 -0.00146 0.00815 0.00277 98 6PX 0.01434 -0.01756 -0.02576 0.00780 0.01179 99 6PY 0.00163 0.03413 0.03352 -0.00785 -0.08280 100 6PZ -0.00806 0.05589 0.07976 -0.00889 -0.03543 101 7D 0 -0.04605 0.04179 0.06563 -0.03763 0.02604 102 7D+1 -0.00110 0.00643 -0.07299 0.00951 0.00367 103 7D-1 -0.07844 -0.00707 -0.00378 0.00574 -0.01895 104 7D+2 0.01794 0.05768 0.00400 0.00093 0.03038 105 7D-2 -0.00232 0.06488 -0.01294 0.01516 -0.00085 106 8D 0 -0.01520 0.01403 0.02199 -0.01247 0.00395 107 8D+1 -0.00059 0.00238 -0.02497 0.00349 0.00177 108 8D-1 -0.02598 -0.00253 -0.00112 0.00251 -0.00170 109 8D+2 0.00559 0.01988 0.00138 -0.00016 0.00549 110 8D-2 -0.00053 0.02192 -0.00414 0.00510 -0.00065 111 6 Cu 1S 0.00032 0.00315 0.00342 -0.00028 0.00116 112 2S -0.00062 0.01014 0.02331 0.00617 0.00133 113 3S -0.04225 0.05117 0.08846 -0.00519 0.00152 114 4PX -0.00259 -0.00453 -0.00261 -0.00208 -0.00236 115 4PY 0.00010 0.00458 0.00432 0.00044 -0.00090 116 4PZ 0.01018 -0.00277 0.00580 0.00504 0.00272 117 5PX 0.00841 -0.00501 0.00243 0.00164 0.00330 118 5PY -0.00383 0.01163 0.01837 0.00088 0.00574 119 5PZ -0.02821 -0.00227 0.01601 -0.02369 -0.00621 120 6PX 0.00111 -0.00943 -0.02330 0.00299 0.02959 121 6PY -0.00734 -0.01705 -0.00314 0.00097 0.03914 122 6PZ -0.00646 0.04722 0.02834 -0.00700 -0.03428 123 7D 0 0.00339 -0.00822 0.01301 0.00748 0.00215 124 7D+1 0.01691 0.02478 0.00771 0.00499 0.00088 125 7D-1 0.00979 -0.00169 0.03537 -0.01175 -0.00486 126 7D+2 -0.01150 -0.00253 0.01821 0.00268 0.00159 127 7D-2 0.00188 -0.06742 -0.02367 -0.00969 -0.00165 128 8D 0 0.00103 -0.00314 0.00465 0.00201 0.00022 129 8D+1 0.00570 0.00853 0.00316 0.00160 0.00022 130 8D-1 0.00333 -0.00054 0.01250 -0.00421 -0.00126 131 8D+2 -0.00412 -0.00127 0.00565 0.00054 0.00023 132 8D-2 0.00054 -0.02281 -0.00780 -0.00323 -0.00058 133 7 Cu 1S -0.00012 0.00383 0.00024 -0.00013 -0.00219 134 2S -0.01876 0.01894 -0.00732 -0.01926 -0.02589 135 3S 0.00598 0.06991 -0.01658 -0.01039 -0.11264 136 4PX -0.00780 0.00526 -0.00216 -0.00069 -0.00246 137 4PY 0.00563 -0.00577 0.00029 0.00360 0.00241 138 4PZ 0.00588 0.00393 0.00349 0.00573 -0.00044 139 5PX 0.01814 0.00682 -0.00275 0.00668 -0.00027 140 5PY -0.00865 0.00005 -0.00812 -0.00753 -0.00612 141 5PZ -0.01664 0.00762 -0.00164 -0.02959 -0.02880 142 6PX 0.00771 -0.03990 0.01923 -0.00792 0.04972 143 6PY -0.01067 0.03492 0.00194 0.00667 -0.02424 144 6PZ -0.02633 0.07266 -0.03308 0.02817 -0.02449 145 7D 0 0.00597 -0.02590 -0.02318 -0.00723 -0.01431 146 7D+1 0.01149 -0.01386 0.04596 -0.01236 -0.00414 147 7D-1 -0.00839 0.00247 -0.00246 -0.00484 -0.00342 148 7D+2 -0.00228 -0.04482 -0.05043 -0.00783 -0.00510 149 7D-2 0.01598 -0.05351 -0.03380 -0.00010 -0.00022 150 8D 0 0.00283 -0.00922 -0.00784 -0.00314 -0.00815 151 8D+1 0.00439 -0.00508 0.01625 -0.00467 -0.00355 152 8D-1 -0.00271 0.00078 -0.00001 -0.00187 -0.00200 153 8D+2 0.00018 -0.01496 -0.01680 -0.00232 -0.00192 154 8D-2 0.00604 -0.01820 -0.01180 0.00019 -0.00067 155 8 Cu 1S -0.00074 -0.00123 0.00237 -0.00064 -0.00256 156 2S -0.01892 -0.00288 -0.00589 -0.03125 -0.02466 157 3S -0.01369 -0.01293 0.00986 -0.03115 -0.08794 158 4PX -0.00326 -0.00398 0.00042 -0.00264 -0.00222 159 4PY -0.00176 0.00242 -0.00436 -0.00111 0.00101 160 4PZ -0.00682 0.00392 -0.00131 -0.00527 -0.00252 161 5PX 0.00979 -0.00238 -0.00176 0.00627 0.01022 162 5PY -0.00004 0.00394 -0.00409 0.00786 0.00493 163 5PZ -0.00454 0.00218 -0.00175 -0.00987 -0.01839 164 6PX -0.00655 -0.00532 0.00591 -0.00422 -0.01650 165 6PY 0.00442 -0.00928 0.00757 -0.00202 0.01600 166 6PZ 0.00020 -0.01203 0.02511 -0.00125 0.04519 167 7D 0 0.02154 0.03554 0.00104 0.01415 -0.00741 168 7D+1 -0.01467 0.04606 -0.00140 0.00533 0.00365 169 7D-1 0.00810 -0.01173 -0.05041 0.00361 0.01267 170 7D+2 -0.02016 0.00740 0.01982 0.00516 0.00708 171 7D-2 0.00468 0.07172 0.01255 0.01078 0.00136 172 8D 0 0.00794 0.01227 0.00002 0.00511 -0.00448 173 8D+1 -0.00523 0.01573 -0.00032 0.00193 0.00178 174 8D-1 0.00273 -0.00396 -0.01755 0.00214 0.00680 175 8D+2 -0.00748 0.00297 0.00694 0.00232 0.00355 176 8D-2 0.00154 0.02451 0.00433 0.00366 -0.00028 177 9 Cu 1S 0.00128 -0.00299 -0.00122 -0.00036 0.00079 178 2S 0.01209 -0.03463 -0.01973 -0.00208 0.00436 179 3S 0.00672 -0.10593 -0.05034 -0.01913 -0.05488 180 4PX 0.00210 0.00652 0.00380 -0.00058 -0.00110 181 4PY 0.00369 0.00064 0.00195 0.00241 0.00234 182 4PZ 0.01047 0.00040 -0.00134 0.00696 0.00133 183 5PX -0.00340 0.01755 0.01213 0.00535 0.00965 184 5PY -0.00876 0.00822 0.00111 -0.00072 -0.00609 185 5PZ -0.02424 -0.01007 -0.00461 -0.02464 -0.01431 186 6PX 0.00537 -0.02792 -0.02117 -0.00619 -0.03812 187 6PY 0.02153 -0.04067 -0.00820 -0.00645 0.03537 188 6PZ 0.00493 -0.11722 -0.04280 -0.03090 -0.02013 189 7D 0 -0.01724 0.00472 -0.01761 -0.00371 -0.00483 190 7D+1 -0.00176 -0.01552 -0.02821 0.00923 0.00793 191 7D-1 -0.01926 -0.01505 0.01280 -0.00755 -0.00299 192 7D+2 0.00504 0.01169 -0.03948 0.00313 0.00009 193 7D-2 -0.01388 0.04055 0.00871 -0.00211 -0.00098 194 8D 0 -0.00582 0.00200 -0.00527 -0.00159 -0.00230 195 8D+1 -0.00116 -0.00468 -0.01035 0.00350 0.00376 196 8D-1 -0.00682 -0.00493 0.00434 -0.00232 -0.00105 197 8D+2 0.00207 0.00388 -0.01347 0.00114 -0.00030 198 8D-2 -0.00435 0.01377 0.00322 -0.00061 0.00005 199 10 Cu 1S 0.00147 0.00279 0.00336 0.00327 -0.00201 200 2S -0.01844 0.00494 -0.02000 0.00076 0.01153 201 3S 0.04258 0.04430 0.02176 0.06114 0.13189 202 4PX -0.00944 -0.01132 -0.01066 -0.00051 0.01879 203 4PY -0.00552 -0.00840 0.00398 -0.00297 0.00435 204 4PZ -0.00208 0.01714 0.00557 0.00116 -0.00009 205 5PX -0.00548 -0.00636 -0.00121 -0.01552 -0.05909 206 5PY 0.00398 -0.00149 0.00600 -0.00303 -0.01844 207 5PZ 0.00959 -0.00313 -0.00623 0.01420 -0.01314 208 6PX -0.02221 0.06021 0.04646 0.01387 0.03063 209 6PY -0.00051 0.01645 -0.04723 0.00686 -0.00719 210 6PZ 0.02737 -0.14002 -0.04577 -0.03133 -0.03527 211 7D 0 -0.02802 -0.06936 0.00598 -0.04940 0.03313 212 7D+1 0.10272 -0.04195 0.00846 -0.00498 0.02217 213 7D-1 0.03053 -0.03895 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-0.00323 0.00350 0.00100 -0.00148 0.00076 273 4PX 0.00034 0.01279 0.00198 0.00290 0.00107 274 4PY -0.00136 0.00828 -0.00056 0.00048 -0.00130 275 4PZ -0.00117 0.00859 0.00412 0.00037 -0.00044 276 5PX 0.00110 0.00338 0.00228 0.00045 -0.00045 277 5PY -0.00079 0.00268 0.00220 -0.00092 -0.00176 278 5PZ 0.00084 -0.00031 0.00026 -0.00112 -0.00204 279 19 H 1S 0.00099 -0.00575 0.00187 -0.00057 0.00004 280 2S 0.00223 -0.00714 0.00110 0.00080 0.00004 281 20 H 1S 0.00003 0.00599 0.00022 0.00208 0.00001 282 2S 0.00121 0.00754 0.00158 0.00373 0.00041 283 21 H 1S 0.00032 -0.00322 -0.00242 -0.00038 0.00008 284 2S 0.00189 -0.00433 -0.00275 0.00008 -0.00070 36 37 38 39 40 36 7D+1 1.47608 37 7D-1 0.00104 1.48529 38 7D+2 0.00492 0.00800 1.50787 39 7D-2 0.00877 -0.00130 -0.00052 1.51317 40 8D 0 -0.00080 -0.00080 0.00019 -0.00017 0.16559 41 8D+1 0.48943 0.00057 0.00223 0.00369 -0.00037 42 8D-1 0.00031 0.49004 0.00450 -0.00034 -0.00042 43 8D+2 0.00216 0.00393 0.49618 -0.00011 0.00007 44 8D-2 0.00264 0.00013 0.00009 0.49965 -0.00006 45 3 Cu 1S 0.00398 -0.00285 -0.00093 0.00388 -0.00011 46 2S 0.02875 -0.02067 0.00049 -0.00032 -0.00336 47 3S 0.07977 -0.10352 -0.08911 0.08332 -0.00007 48 4PX -0.00505 0.00007 -0.00069 -0.00223 -0.00083 49 4PY 0.00049 -0.00541 -0.00233 0.00143 0.00040 50 4PZ 0.00556 -0.00397 -0.00081 0.00237 0.00034 51 5PX 0.00513 0.01421 0.00229 -0.00748 0.00253 52 5PY 0.00455 0.00395 -0.02007 0.00784 -0.00068 53 5PZ -0.00623 0.00080 -0.00240 0.00081 -0.00177 54 6PX -0.01433 -0.00115 -0.03913 0.03682 0.00143 55 6PY 0.00322 -0.01738 -0.09473 0.01302 0.00211 56 6PZ -0.05943 0.04066 -0.08815 -0.00202 -0.00073 57 7D 0 -0.00710 0.00522 -0.00048 0.00212 0.00158 58 7D+1 -0.00668 0.01597 -0.00542 -0.00445 0.00021 59 7D-1 0.01694 0.00255 -0.00943 -0.00047 0.00112 60 7D+2 0.00487 -0.00071 0.00950 0.00263 -0.00142 61 7D-2 -0.00907 0.00927 0.00461 -0.00300 0.00465 62 8D 0 -0.00225 0.00183 -0.00001 -0.00140 0.00081 63 8D+1 -0.00299 0.00568 -0.00188 -0.00126 0.00025 64 8D-1 0.00532 -0.00072 -0.00378 0.00014 0.00030 65 8D+2 0.00238 0.00020 0.00397 0.00048 -0.00070 66 8D-2 -0.00391 0.00417 0.00210 -0.00069 0.00209 67 4 Cu 1S 0.00419 -0.00262 0.00123 -0.00203 0.00050 68 2S 0.06759 -0.04230 0.01597 -0.02599 0.01061 69 3S 0.21614 -0.13803 0.08917 0.05579 0.09318 70 4PX 0.00485 0.00788 0.00651 -0.00256 -0.00612 71 4PY 0.00800 0.01490 0.00536 0.00766 0.00317 72 4PZ -0.02926 0.01458 -0.00398 0.00952 -0.00147 73 5PX 0.01071 -0.04243 -0.04180 0.01844 0.03067 74 5PY -0.03605 -0.04685 -0.05944 -0.04526 -0.01732 75 5PZ 0.14754 -0.06019 0.03242 -0.07391 0.02176 76 6PX -0.06784 -0.03898 -0.03572 -0.06784 -0.00584 77 6PY -0.03181 -0.01648 -0.06737 -0.02791 -0.01014 78 6PZ -0.19543 -0.00709 0.00593 -0.25150 -0.02314 79 7D 0 -0.03810 0.01906 -0.01288 0.02332 0.00253 80 7D+1 0.01209 0.02056 0.01390 -0.00469 -0.00748 81 7D-1 0.02121 0.03524 0.00979 0.01544 0.00288 82 7D+2 0.02490 0.02555 -0.00624 0.00152 -0.00303 83 7D-2 -0.00295 0.02670 0.00121 -0.00693 0.00512 84 8D 0 -0.00905 0.00465 -0.00201 0.00437 -0.00014 85 8D+1 0.00270 0.00354 -0.00041 -0.00264 0.00001 86 8D-1 0.00146 0.00416 -0.00185 -0.00001 -0.00068 87 8D+2 0.00626 0.00541 -0.00286 -0.00001 -0.00013 88 8D-2 -0.00203 0.00454 -0.00240 -0.00284 -0.00003 89 5 Cu 1S 0.00065 0.00399 -0.00223 0.00076 -0.00126 90 2S -0.00045 0.04832 -0.03325 0.00857 -0.00104 91 3S -0.06367 0.16666 -0.09239 0.00311 -0.00168 92 4PX 0.00900 0.00304 -0.00006 0.00772 -0.00003 93 4PY 0.00006 -0.01346 -0.00031 0.00065 -0.00568 94 4PZ -0.00086 -0.02259 0.01360 0.00074 0.00045 95 5PX -0.02338 -0.00915 0.00208 -0.04412 0.00086 96 5PY 0.00638 0.09251 -0.03712 0.00132 0.01151 97 5PZ 0.01629 0.13841 -0.10300 0.00159 0.00254 98 6PX -0.01945 0.00860 -0.00299 -0.09425 0.00455 99 6PY -0.05732 -0.08986 -0.05247 0.11157 -0.02939 100 6PZ -0.03280 -0.13632 -0.10749 0.12116 -0.01239 101 7D 0 0.00650 -0.01818 0.02583 -0.00178 0.00527 102 7D+1 0.03282 -0.00406 -0.00543 0.02012 0.00124 103 7D-1 0.00115 -0.01788 0.00133 0.00080 -0.00132 104 7D+2 -0.00476 -0.00135 -0.00342 0.00193 0.00592 105 7D-2 0.03839 -0.00487 -0.00047 0.00727 -0.00018 106 8D 0 0.00084 -0.00298 0.00442 -0.00048 0.00021 107 8D+1 0.00511 -0.00062 -0.00342 -0.00201 0.00063 108 8D-1 -0.00016 0.00198 -0.00205 -0.00059 0.00112 109 8D+2 -0.00248 -0.00329 -0.00145 0.00044 0.00041 110 8D-2 0.00958 -0.00129 -0.00072 0.00008 -0.00019 111 6 Cu 1S 0.00047 0.00118 -0.00033 -0.00074 0.00046 112 2S -0.00301 -0.03973 0.00527 0.00375 0.00051 113 3S 0.01985 0.08064 -0.08383 0.03378 0.00347 114 4PX -0.00470 -0.00082 0.00196 0.00065 -0.00083 115 4PY -0.00024 -0.00218 -0.00038 0.00030 -0.00039 116 4PZ -0.00224 0.00533 -0.00013 -0.00104 0.00113 117 5PX 0.00641 -0.00731 -0.00089 -0.00980 0.00122 118 5PY 0.01307 0.01858 -0.01029 0.00337 0.00208 119 5PZ 0.02134 0.01811 -0.02910 0.01461 -0.00269 120 6PX 0.02225 0.04812 -0.06041 0.00659 0.00985 121 6PY 0.03376 0.07414 0.05993 -0.04024 0.01402 122 6PZ -0.05009 -0.10554 -0.07495 0.15556 -0.01332 123 7D 0 0.00705 0.00099 0.00338 0.00321 -0.00006 124 7D+1 -0.00089 0.00272 0.00015 0.00287 0.00039 125 7D-1 -0.00115 0.00113 -0.00340 0.00000 -0.00199 126 7D+2 -0.00452 0.00663 -0.00141 -0.00226 0.00078 127 7D-2 -0.00986 -0.00102 0.00284 0.00240 -0.00084 128 8D 0 0.00192 0.00179 0.00019 0.00127 -0.00022 129 8D+1 0.00009 -0.00109 0.00090 0.00035 0.00010 130 8D-1 0.00030 0.00077 -0.00192 0.00057 -0.00059 131 8D+2 -0.00116 0.00342 -0.00095 -0.00069 0.00016 132 8D-2 -0.00436 0.00018 0.00062 0.00032 -0.00027 133 7 Cu 1S 0.00031 -0.00055 -0.00023 -0.00036 -0.00046 134 2S -0.03156 0.00750 0.01064 0.00242 -0.01154 135 3S 0.02943 -0.04692 -0.08554 -0.15713 -0.03766 136 4PX -0.00204 -0.00019 0.00158 0.00117 -0.00053 137 4PY 0.00031 -0.00522 0.00192 0.00107 0.00086 138 4PZ -0.00235 0.00109 -0.00066 -0.00106 0.00091 139 5PX 0.00557 0.01020 -0.01404 -0.00892 -0.00020 140 5PY 0.02259 0.00713 -0.01204 -0.00623 -0.00241 141 5PZ 0.03968 -0.01665 -0.01558 -0.03305 -0.01153 142 6PX 0.16241 0.02714 0.04880 0.18432 0.01598 143 6PY -0.07432 0.03195 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0.00263 163 5PZ 0.00791 0.00930 0.04211 -0.00831 -0.00644 164 6PX 0.04070 0.00402 0.01347 -0.03246 -0.00545 165 6PY 0.01105 -0.01859 0.05055 -0.01182 0.00516 166 6PZ 0.05292 0.02288 0.11452 -0.00682 0.01563 167 7D 0 0.00632 0.01557 0.00169 -0.00340 -0.00516 168 7D+1 0.00599 -0.00396 -0.00267 -0.00887 0.00220 169 7D-1 -0.00081 -0.00782 -0.00021 0.00267 0.00602 170 7D+2 -0.00463 0.00481 0.00018 0.00084 0.00317 171 7D-2 0.00974 0.00142 -0.00285 -0.00074 0.00000 172 8D 0 0.00269 0.00818 0.00245 -0.00168 -0.00237 173 8D+1 -0.00001 -0.00171 -0.00077 -0.00160 0.00094 174 8D-1 -0.00088 -0.00353 -0.00174 0.00103 0.00296 175 8D+2 -0.00103 0.00157 0.00059 -0.00006 0.00155 176 8D-2 0.00273 0.00040 -0.00067 -0.00008 -0.00024 177 9 Cu 1S -0.00042 -0.00039 0.00002 0.00020 0.00039 178 2S 0.04029 0.01922 -0.00894 -0.00178 0.00026 179 3S -0.04849 -0.04006 0.06456 0.13354 -0.01667 180 4PX -0.00456 0.00047 0.00031 -0.00008 -0.00076 181 4PY -0.00117 -0.00511 0.00164 0.00010 0.00096 182 4PZ -0.00425 0.00208 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-0.00039 178 2S 0.00929 0.04637 -0.03825 -0.01632 -0.00139 179 3S 0.00099 -0.01141 0.04409 0.02838 -0.01592 180 4PX -0.00234 0.00139 -0.00587 0.00770 0.00410 181 4PY -0.00357 0.00035 -0.00862 -0.01198 0.00165 182 4PZ 0.00096 -0.00734 0.00247 0.01148 0.01111 183 5PX 0.01399 -0.00042 0.00586 -0.00498 0.00125 184 5PY 0.00556 0.01550 -0.00652 -0.00144 0.00312 185 5PZ -0.00394 -0.00470 0.02169 0.00728 -0.00314 186 6PX 0.00810 0.00151 -0.00382 -0.03094 -0.00978 187 6PY -0.01804 0.01828 -0.01193 0.03430 0.00691 188 6PZ 0.00185 -0.01957 0.01976 -0.03631 -0.03260 189 7D 0 -0.03813 0.04080 -0.02568 0.03568 0.03688 190 7D+1 0.02421 0.04212 -0.02446 -0.04195 -0.00997 191 7D-1 0.04355 -0.08237 0.08658 -0.02925 -0.04005 192 7D+2 0.02968 -0.00403 0.03222 -0.02223 0.02734 193 7D-2 -0.01230 -0.00376 0.06168 0.07243 -0.00613 194 8D 0 -0.01257 0.01296 -0.00842 0.01204 0.01230 195 8D+1 0.00767 0.01426 -0.00809 -0.01469 -0.00276 196 8D-1 0.01462 -0.02724 0.02838 -0.01002 -0.01323 197 8D+2 0.00895 -0.00138 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0.00750 -0.00205 0.00315 108 8D-1 0.01735 0.00133 -0.00511 -0.00509 -0.00087 109 8D+2 0.01384 0.00376 0.00304 0.00062 -0.00779 110 8D-2 0.01202 0.00331 0.00124 -0.00189 0.00405 111 6 Cu 1S -0.00469 0.00012 0.00140 0.00275 -0.00090 112 2S 0.00653 0.01531 0.04042 0.03499 -0.00772 113 3S -0.02324 0.15959 0.24315 0.19705 0.04022 114 4PX -0.00887 -0.01839 -0.01368 -0.00905 -0.00201 115 4PY -0.00135 -0.00508 -0.00562 0.00887 -0.00686 116 4PZ -0.00970 -0.00678 -0.02093 -0.00750 -0.00973 117 5PX 0.00266 0.05873 0.05052 0.06536 0.01613 118 5PY -0.00345 0.04052 0.03953 -0.01556 0.04626 119 5PZ 0.00972 0.02459 0.11770 0.04742 0.01157 120 6PX 0.02864 -0.02361 -0.01949 -0.04949 -0.04541 121 6PY -0.00771 0.03986 0.00410 -0.00241 -0.01498 122 6PZ 0.00153 -0.09469 0.04998 0.08931 -0.10158 123 7D 0 -0.00221 0.03395 -0.01110 -0.01008 -0.03017 124 7D+1 -0.03045 -0.02052 -0.02780 -0.02034 0.00600 125 7D-1 -0.00930 -0.01150 -0.02319 0.01803 -0.01625 126 7D+2 0.00438 -0.02599 0.00244 -0.01731 0.00730 127 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5PZ 0.00025 -0.00043 0.00070 -0.00060 -0.00260 279 19 H 1S 0.00000 -0.00034 0.00064 -0.00055 0.00067 280 2S -0.00055 -0.00123 0.00017 0.00001 0.00479 281 20 H 1S -0.00004 -0.00034 -0.00101 0.00089 0.00184 282 2S -0.00007 -0.00052 -0.00082 0.00120 0.00493 283 21 H 1S -0.00003 -0.00004 -0.00021 0.00023 0.00088 284 2S -0.00001 -0.00114 0.00032 0.00005 0.00197 76 77 78 79 80 76 6PX 0.04689 77 6PY 0.01325 0.05201 78 6PZ 0.06810 0.02082 0.28034 79 7D 0 -0.05353 0.01871 -0.02891 1.47652 80 7D+1 0.04845 0.03633 -0.13629 -0.00061 1.50613 81 7D-1 0.05700 0.02270 0.17412 -0.00280 -0.00178 82 7D+2 -0.02027 -0.04492 0.05423 0.00192 -0.00374 83 7D-2 0.05324 -0.09279 0.09835 -0.00389 0.00236 84 8D 0 -0.01763 0.00648 -0.00882 0.48485 -0.00042 85 8D+1 0.01696 0.01219 -0.04399 0.00024 0.49324 86 8D-1 0.01950 0.00813 0.06054 -0.00114 -0.00286 87 8D+2 -0.00669 -0.01514 0.01857 0.00029 -0.00163 88 8D-2 0.01855 -0.03048 0.03357 0.00080 0.00047 89 5 Cu 1S -0.00210 0.00255 -0.00637 0.00103 -0.00076 90 2S 0.00128 0.02859 0.01306 -0.04285 -0.00855 91 3S -0.01558 0.06604 0.00027 -0.14853 -0.05436 92 4PX 0.00988 0.02192 -0.00903 -0.01179 -0.00111 93 4PY -0.00285 -0.00554 0.00795 0.01954 -0.00025 94 4PZ 0.00751 -0.00355 0.03299 -0.00040 -0.00147 95 5PX 0.00270 0.00601 0.01382 0.04542 -0.01234 96 5PY -0.00005 0.01936 0.01426 -0.07176 -0.00217 97 5PZ 0.00150 -0.00133 0.00998 0.00694 -0.00250 98 6PX 0.00529 -0.02279 0.03427 -0.04376 -0.01762 99 6PY 0.00616 0.02459 -0.00984 0.01714 -0.01642 100 6PZ -0.00171 -0.01054 -0.02321 0.02416 0.00977 101 7D 0 -0.00452 -0.00356 0.01420 -0.02593 0.00350 102 7D+1 -0.00547 -0.00184 0.12472 0.00158 -0.00973 103 7D-1 0.03249 0.01416 -0.00986 -0.00246 -0.02460 104 7D+2 0.03370 0.06607 0.02954 -0.01920 0.00109 105 7D-2 0.02705 0.04678 0.16738 -0.00248 -0.00351 106 8D 0 -0.00144 -0.00082 0.00546 -0.00795 0.00094 107 8D+1 -0.00052 0.00042 0.04407 0.00005 -0.00171 108 8D-1 0.01056 0.00508 -0.00373 -0.00061 -0.00637 109 8D+2 0.01169 0.02188 0.01147 -0.00585 0.00035 110 8D-2 0.00855 0.01565 0.05650 0.00008 -0.00149 111 6 Cu 1S 0.00277 -0.00093 0.00453 0.00011 0.00021 112 2S 0.01008 -0.02043 -0.00806 -0.00866 0.00083 113 3S 0.00099 -0.02135 -0.00095 0.02000 0.05732 114 4PX -0.01721 -0.00560 -0.00820 -0.00394 0.00029 115 4PY 0.00316 -0.01019 0.00624 0.00217 -0.00034 116 4PZ 0.00891 -0.00276 0.00666 -0.00580 -0.00077 117 5PX 0.00071 -0.00047 -0.00650 0.00162 -0.01282 118 5PY 0.00349 -0.00558 -0.00142 0.00995 0.01883 119 5PZ -0.00231 -0.00307 -0.04282 0.01814 0.01494 120 6PX -0.00906 0.00101 -0.00959 0.03988 0.00354 121 6PY -0.01071 -0.00584 -0.01180 -0.00887 -0.00096 122 6PZ -0.00500 0.00356 -0.00337 0.08202 -0.03351 123 7D 0 0.01666 0.02884 -0.05348 0.00410 0.00038 124 7D+1 0.01842 -0.03114 0.05056 -0.00896 -0.00435 125 7D-1 -0.02133 -0.03178 -0.02202 0.00017 0.00343 126 7D+2 -0.03189 0.02899 -0.04192 -0.00127 -0.00544 127 7D-2 -0.05680 -0.03365 -0.10990 -0.00306 0.00035 128 8D 0 0.00528 0.00929 -0.01880 0.00143 -0.00110 129 8D+1 0.00615 -0.01070 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103 7D-1 0.04570 -0.00500 -0.00882 -0.00014 -0.00427 104 7D+2 0.00123 0.01610 -0.04703 -0.00651 0.00088 105 7D-2 -0.00454 -0.04684 0.00648 0.00087 -0.00213 106 8D 0 -0.00107 -0.00103 -0.00381 -0.00242 0.00024 107 8D+1 -0.00608 -0.00105 0.00220 -0.00017 -0.00019 108 8D-1 0.00936 -0.00246 -0.00252 0.00001 -0.00080 109 8D+2 0.00096 0.00398 -0.00735 -0.00197 0.00029 110 8D-2 -0.00054 -0.01168 -0.00177 0.00060 -0.00083 111 6 Cu 1S -0.00230 0.00129 0.00167 0.00007 -0.00012 112 2S -0.01735 0.02103 0.03158 -0.00286 0.00051 113 3S -0.04725 0.05040 0.01442 0.00840 0.01925 114 4PX 0.00223 0.00198 -0.00104 -0.00135 0.00035 115 4PY -0.00173 0.00248 0.00376 0.00057 -0.00057 116 4PZ -0.00179 -0.00121 -0.00215 -0.00223 -0.00009 117 5PX 0.00639 -0.00527 -0.00461 0.00022 -0.00438 118 5PY -0.00279 -0.01140 -0.01244 0.00390 0.00651 119 5PZ -0.00334 -0.00967 0.01399 0.00570 0.00476 120 6PX -0.00107 -0.07325 -0.02720 0.01284 0.00164 121 6PY -0.04730 -0.01294 -0.04911 -0.00278 -0.00015 122 6PZ 0.06711 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-0.01091 142 6PX -0.06617 -0.03006 -0.06838 0.02370 -0.00998 143 6PY 0.02924 0.06416 0.01104 -0.01925 0.01618 144 6PZ 0.07624 0.10052 0.08718 0.00230 0.05471 145 7D 0 -0.04240 0.01558 0.02379 0.00025 0.00184 146 7D+1 0.01380 -0.01927 0.01725 0.00468 0.00308 147 7D-1 0.00169 -0.02158 -0.00530 -0.00801 0.00227 148 7D+2 -0.02265 -0.00106 0.00525 0.00338 -0.00261 149 7D-2 -0.00116 0.00086 0.00106 0.00123 0.00536 150 8D 0 -0.00941 0.00350 0.00757 -0.00055 -0.00031 151 8D+1 0.00365 -0.00496 0.00104 0.00206 -0.00144 152 8D-1 -0.00199 -0.00472 -0.00338 -0.00094 0.00000 153 8D+2 -0.00446 -0.00019 0.00218 0.00004 -0.00044 154 8D-2 0.00139 -0.00103 0.00025 -0.00005 0.00089 155 8 Cu 1S -0.00266 -0.00294 0.00121 -0.00027 0.00013 156 2S -0.04613 -0.01978 0.02382 0.00152 -0.00314 157 3S -0.15308 -0.06914 0.08937 0.00787 -0.06071 158 4PX -0.01726 -0.00144 0.00800 0.00361 -0.00041 159 4PY 0.00007 0.01038 0.00080 0.00306 -0.00376 160 4PZ 0.00750 -0.00524 -0.01757 0.00392 0.00158 161 5PX 0.08418 0.00873 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0.01485 131 8D+2 -0.00608 -0.01012 -0.01336 -0.00222 0.00022 132 8D-2 -0.00336 0.00436 0.00833 -0.01414 -0.03277 133 7 Cu 1S -0.00139 0.00328 0.00158 0.00080 0.00450 134 2S -0.00174 -0.06081 -0.01519 -0.02495 -0.01341 135 3S -0.00828 0.05178 0.03086 -0.00172 0.04383 136 4PX -0.00755 0.00399 0.00385 -0.01382 0.00034 137 4PY -0.00039 -0.00197 0.00493 0.00376 0.00790 138 4PZ -0.00548 0.01486 -0.01678 0.01617 0.00829 139 5PX 0.00905 0.01367 0.01847 -0.00836 -0.00385 140 5PY 0.01259 -0.00738 -0.00300 0.00475 -0.01807 141 5PZ -0.01725 -0.00454 -0.00272 -0.00301 0.02144 142 6PX -0.00810 0.00289 -0.02169 0.01430 0.02182 143 6PY 0.02637 -0.00888 -0.00105 -0.00940 -0.00939 144 6PZ 0.00832 0.04433 0.04089 -0.01435 -0.03667 145 7D 0 0.06346 -0.06847 0.02538 0.00231 -0.04757 146 7D+1 0.02300 -0.02356 -0.03319 0.03575 0.09711 147 7D-1 -0.05231 0.09412 -0.01998 0.00570 0.02060 148 7D+2 0.00109 0.03039 0.04915 -0.09931 -0.11731 149 7D-2 -0.03042 0.00537 0.02596 -0.01924 -0.07689 150 8D 0 0.02023 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-0.10835 170 7D+2 0.03479 -0.02454 -0.05337 0.05951 0.01832 171 7D-2 0.00647 0.00396 -0.00657 0.03204 0.06267 172 8D 0 -0.00431 -0.00806 0.00985 -0.00913 0.00179 173 8D+1 0.00331 -0.00213 -0.00646 0.01099 0.00594 174 8D-1 0.01032 0.00434 0.01022 -0.02389 -0.03773 175 8D+2 0.01255 -0.00760 -0.01780 0.01920 0.00613 176 8D-2 0.00175 0.00134 -0.00247 0.01109 0.02154 177 9 Cu 1S -0.00054 0.00515 0.00225 -0.00222 -0.00097 178 2S 0.00445 0.00662 0.03271 -0.02726 -0.07403 179 3S 0.01447 0.05945 0.07031 -0.09416 -0.11938 180 4PX 0.00293 -0.00428 0.00702 0.00629 0.01907 181 4PY -0.00010 -0.00218 -0.01405 0.01390 0.01103 182 4PZ 0.00030 0.00927 0.01932 -0.00132 0.00273 183 5PX -0.00196 0.00009 -0.00786 0.02143 0.02586 184 5PY 0.01454 -0.00491 -0.00660 0.01925 0.00888 185 5PZ -0.01530 -0.00581 -0.00077 0.00004 0.00127 186 6PX 0.00595 -0.00018 -0.00449 -0.01055 -0.07500 187 6PY 0.01535 0.00216 0.04941 -0.08201 -0.03994 188 6PZ 0.01294 -0.01258 0.01488 -0.12149 -0.19376 189 7D 0 0.00219 -0.02796 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0.00155 -0.00382 -0.00795 229 5PZ -0.00629 0.00134 -0.01194 -0.01146 -0.00615 230 12 C 1S 0.00081 0.00051 0.00086 -0.00012 0.00104 231 2S -0.00154 -0.00021 -0.00447 0.00312 -0.00325 232 3S -0.00720 -0.00837 -0.00944 0.00577 0.00411 233 4PX -0.00251 -0.00587 0.00145 0.01906 0.03848 234 4PY -0.00067 -0.00092 0.03155 -0.04182 -0.01517 235 4PZ -0.00566 -0.00051 0.02208 -0.00689 0.02936 236 5PX 0.00155 -0.00331 -0.00462 0.00650 0.00653 237 5PY 0.00142 -0.00228 0.00977 -0.01770 -0.01306 238 5PZ -0.00117 0.00985 0.00227 0.00342 0.01043 239 13 C 1S 0.00017 0.00056 -0.00052 -0.00228 -0.00192 240 2S -0.00006 -0.00125 0.00351 0.00577 0.00475 241 3S -0.00238 -0.00649 0.00387 0.01134 0.01022 242 4PX 0.00325 -0.00042 0.01994 -0.01487 -0.01317 243 4PY 0.00168 0.00023 -0.00527 0.00138 -0.00638 244 4PZ -0.00090 0.00202 0.00533 0.02356 0.03150 245 5PX -0.00044 0.00087 0.00887 -0.01104 -0.01658 246 5PY -0.00153 0.00158 -0.00401 0.00436 -0.00211 247 5PZ 0.00287 0.00812 0.01130 -0.01017 -0.01734 248 14 C 1S -0.00068 0.00047 0.00138 0.00327 0.00341 249 2S 0.00088 -0.00147 -0.00266 -0.00369 -0.00384 250 3S 0.00232 0.00892 -0.00310 -0.00046 -0.00059 251 4PX -0.00053 -0.00146 -0.01530 0.01373 0.00493 252 4PY 0.00102 0.00086 0.02293 -0.03554 -0.02429 253 4PZ 0.00343 0.00102 -0.01655 -0.00691 -0.03563 254 5PX -0.00322 -0.00112 -0.00788 0.01113 0.01095 255 5PY -0.00202 -0.00064 0.00515 -0.00570 -0.00104 256 5PZ -0.00043 0.00653 0.00009 -0.00201 0.00185 257 15 H 1S -0.00172 -0.00149 0.01560 -0.00182 0.01641 258 2S 0.00015 0.00070 0.01493 0.00322 0.01314 259 16 C 1S -0.00004 0.00116 0.00169 0.00426 0.00321 260 2S -0.00029 -0.00234 -0.00377 -0.00851 -0.00637 261 3S 0.00111 0.00644 0.00544 -0.01923 -0.01572 262 4PX -0.00082 -0.00066 0.00987 -0.02483 -0.01607 263 4PY 0.00030 -0.00062 -0.00806 0.00325 0.00219 264 4PZ -0.00020 -0.00228 -0.00682 -0.01388 -0.01833 265 5PX 0.00086 0.00221 0.00083 -0.00065 0.00556 266 5PY 0.00093 0.00151 -0.00470 0.00916 0.01214 267 5PZ 0.00082 0.00455 -0.00054 -0.00782 -0.01230 268 17 H 1S -0.00118 0.00054 -0.00053 0.01363 0.01497 269 2S -0.00093 0.00205 -0.00108 0.01192 0.00979 270 18 C 1S 0.00025 0.00042 -0.00011 0.00179 -0.00169 271 2S -0.00078 -0.00076 0.00076 -0.00237 0.00560 272 3S -0.00534 -0.00265 0.00017 -0.00201 0.00276 273 4PX -0.00199 0.00090 0.00153 0.01095 0.01864 274 4PY 0.00102 -0.00173 0.00617 0.00076 0.00366 275 4PZ -0.00120 -0.00176 0.00493 -0.00263 0.01284 276 5PX -0.00165 0.00124 0.00122 0.00247 0.00904 277 5PY -0.00057 -0.00062 0.00086 0.00086 0.00537 278 5PZ -0.00022 -0.00437 0.00100 0.00237 0.00267 279 19 H 1S 0.00010 -0.00030 0.00523 -0.00641 -0.00043 280 2S 0.00175 0.00187 0.00632 -0.00598 -0.00279 281 20 H 1S 0.00057 0.00042 0.00052 0.00849 0.00760 282 2S 0.00164 0.00283 0.00086 0.01171 0.01210 283 21 H 1S 0.00075 0.00056 -0.00334 -0.00124 -0.00846 284 2S 0.00165 -0.00070 -0.00309 -0.00019 -0.00911 101 102 103 104 105 101 7D 0 1.49144 102 7D+1 0.00099 1.49924 103 7D-1 -0.00296 0.01000 1.50042 104 7D+2 0.00182 -0.00246 0.00590 1.50042 105 7D-2 -0.00723 -0.01004 0.00284 0.00281 1.48898 106 8D 0 0.48615 -0.00075 -0.00071 0.00178 -0.00092 107 8D+1 -0.00018 0.48966 0.00323 -0.00149 -0.00323 108 8D-1 -0.00103 0.00367 0.48830 0.00229 -0.00015 109 8D+2 0.00187 -0.00126 0.00251 0.49059 0.00111 110 8D-2 -0.00088 -0.00312 -0.00069 0.00107 0.48544 111 6 Cu 1S -0.00103 -0.00031 0.00195 -0.00183 -0.00018 112 2S 0.02047 -0.02594 0.04574 -0.02926 -0.00654 113 3S 0.14727 -0.16615 0.12603 -0.04149 0.04211 114 4PX 0.01548 0.00389 0.00889 -0.00240 0.00796 115 4PY -0.01076 0.00468 0.00758 -0.00632 -0.00256 116 4PZ -0.02111 0.02071 -0.01945 0.00242 0.00777 117 5PX -0.02535 0.00023 -0.04443 -0.00312 -0.01910 118 5PY 0.05347 -0.03561 -0.01673 0.03041 0.00893 119 5PZ 0.08647 -0.08550 0.09449 -0.04013 -0.04315 120 6PX -0.02631 0.04367 0.02101 -0.03542 -0.01371 121 6PY -0.01485 0.01583 0.06518 -0.06643 -0.01242 122 6PZ 0.00592 -0.04498 -0.07956 0.05874 0.04624 123 7D 0 0.01068 0.02844 -0.02416 -0.00607 0.01987 124 7D+1 0.03232 0.00999 0.01696 -0.02071 0.01109 125 7D-1 -0.03304 0.02493 0.01779 -0.01544 -0.01452 126 7D+2 -0.00333 -0.01584 -0.01785 -0.00029 0.00510 127 7D-2 0.02747 0.01086 -0.00967 0.00206 0.00182 128 8D 0 0.00120 0.00446 -0.00610 -0.00272 0.00342 129 8D+1 0.00804 -0.00125 0.00284 -0.00486 0.00111 130 8D-1 -0.00622 0.00321 0.00213 -0.00264 -0.00331 131 8D+2 -0.00070 0.00011 -0.00247 -0.00081 0.00234 132 8D-2 0.00724 0.00333 -0.00050 -0.00023 0.00020 133 7 Cu 1S -0.00101 0.00061 -0.00081 0.00166 0.00123 134 2S 0.02555 0.03416 -0.02096 0.01749 0.01433 135 3S 0.19302 0.12195 -0.18944 0.01886 0.02524 136 4PX -0.00742 0.00643 0.00464 0.00593 -0.00181 137 4PY 0.01424 0.00714 -0.00537 -0.00096 0.00371 138 4PZ -0.01439 -0.00676 0.01804 0.00614 0.00604 139 5PX 0.04510 -0.01490 -0.04427 -0.03523 -0.00596 140 5PY -0.03588 -0.04956 0.02555 0.00125 -0.00385 141 5PZ 0.08976 0.04737 -0.07952 -0.00890 -0.03487 142 6PX -0.01207 -0.03990 -0.04176 -0.00123 -0.11104 143 6PY 0.05576 0.01696 0.04186 0.00150 0.12073 144 6PZ 0.10086 0.10741 0.12132 0.05366 0.19105 145 7D 0 0.01947 -0.01623 0.04154 0.01542 0.01509 146 7D+1 -0.02637 0.02443 0.01146 0.02027 -0.02440 147 7D-1 0.03907 0.01181 -0.00558 0.01089 0.00096 148 7D+2 0.02088 0.01382 0.02227 -0.00308 0.00243 149 7D-2 0.01372 -0.01835 -0.00350 -0.00249 -0.00017 150 8D 0 0.00499 -0.00372 0.00868 0.00497 0.00266 151 8D+1 -0.00593 0.00158 -0.00058 0.00273 -0.00612 152 8D-1 0.00882 -0.00050 -0.00264 0.00149 0.00000 153 8D+2 0.00512 0.00170 0.00414 -0.00284 0.00084 154 8D-2 0.00207 -0.00285 -0.00073 0.00064 -0.00153 155 8 Cu 1S 0.00133 0.00028 0.00510 0.00490 -0.00143 156 2S 0.02249 -0.00816 0.04558 0.01839 -0.01496 157 3S 0.00562 0.05959 0.07917 0.07270 -0.03966 158 4PX -0.00264 -0.00032 -0.00052 0.00213 0.00253 159 4PY -0.00190 0.00060 -0.00308 -0.00248 0.00110 160 4PZ -0.00188 0.00109 0.00131 0.00339 -0.00094 161 5PX 0.00955 0.00606 -0.01037 -0.02023 -0.01632 162 5PY 0.01473 -0.01924 -0.00437 -0.00699 0.00452 163 5PZ 0.01327 0.00265 0.00009 0.01255 -0.00588 164 6PX 0.01063 -0.02504 0.01744 0.01551 -0.00523 165 6PY 0.00607 -0.01890 -0.01393 -0.04410 -0.01137 166 6PZ 0.02691 -0.03632 -0.01387 -0.05256 -0.02987 167 7D 0 0.00478 0.00244 -0.00962 0.00673 -0.00041 168 7D+1 -0.00397 0.00061 -0.00146 -0.00189 -0.00530 169 7D-1 -0.00442 -0.00222 -0.00363 -0.01382 0.00577 170 7D+2 0.00193 -0.00317 -0.00869 -0.00744 0.00889 171 7D-2 0.00480 -0.00554 0.00608 0.00065 0.00719 172 8D 0 0.00333 0.00109 -0.00395 0.00287 -0.00073 173 8D+1 -0.00152 0.00013 -0.00074 -0.00134 -0.00232 174 8D-1 -0.00283 -0.00007 -0.00129 -0.00585 0.00218 175 8D+2 0.00094 -0.00082 -0.00325 -0.00242 0.00326 176 8D-2 0.00098 -0.00249 0.00305 0.00187 0.00421 177 9 Cu 1S -0.00155 0.00260 0.00047 -0.00211 -0.00242 178 2S -0.00283 0.00064 -0.00257 -0.00678 -0.02172 179 3S -0.07489 0.02185 -0.00148 -0.02755 -0.03709 180 4PX 0.00146 -0.00288 -0.00078 0.00172 0.00456 181 4PY -0.00233 -0.00333 -0.00419 -0.00036 0.00097 182 4PZ -0.00628 0.00448 -0.00043 0.00090 -0.00452 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7D+2 -0.00032 -0.07999 0.00534 0.00242 -0.00241 149 7D-2 -0.01181 -0.06749 -0.01591 0.00217 0.00418 150 8D 0 -0.00410 0.01171 -0.00896 -0.00012 0.00252 151 8D+1 -0.00625 0.01808 0.00247 0.00132 -0.00890 152 8D-1 0.00004 0.04582 -0.00091 -0.00881 0.00688 153 8D+2 -0.00086 -0.02672 0.00192 0.00023 -0.00014 154 8D-2 -0.00379 -0.02414 -0.00521 0.00046 0.00140 155 8 Cu 1S -0.00014 -0.00012 0.00251 0.00057 -0.00104 156 2S 0.02584 0.00230 0.03875 0.00335 -0.01726 157 3S 0.05225 -0.04791 -0.00271 -0.02141 -0.05776 158 4PX 0.00530 -0.01280 0.00052 0.00339 -0.00178 159 4PY 0.00234 -0.00277 -0.00205 -0.00004 0.00077 160 4PZ -0.00304 0.00462 0.00092 0.00022 0.00157 161 5PX 0.00056 -0.00274 -0.00424 -0.01587 0.00447 162 5PY -0.00893 0.00682 0.01348 -0.00085 0.01433 163 5PZ 0.00428 0.00651 -0.00653 0.00215 -0.00507 164 6PX 0.00538 -0.01306 0.02155 -0.03763 -0.01227 165 6PY 0.00093 0.00095 -0.00586 0.00517 0.01352 166 6PZ 0.02080 -0.03073 -0.02458 0.01728 0.07688 167 7D 0 -0.01291 -0.03306 -0.00498 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-0.01618 246 5PY -0.00326 0.00284 0.01132 -0.00609 -0.01360 247 5PZ 0.00206 -0.02246 -0.04696 -0.03464 -0.00440 248 14 C 1S -0.00140 0.00384 0.00106 0.00049 0.00017 249 2S 0.00165 -0.00358 -0.00320 -0.00194 0.00145 250 3S 0.00209 0.00730 -0.00496 0.00615 -0.01519 251 4PX -0.00060 -0.00670 -0.00122 0.00029 0.00002 252 4PY 0.01301 -0.07856 0.00157 -0.00062 -0.00078 253 4PZ 0.00561 -0.00971 -0.00527 -0.00241 0.00100 254 5PX -0.00288 0.01989 0.01683 0.01107 -0.02048 255 5PY 0.00125 -0.00428 0.01271 0.00824 -0.01397 256 5PZ 0.00229 -0.00298 0.00917 0.01407 -0.02079 257 15 H 1S -0.00305 -0.00550 0.00160 0.00138 0.00072 258 2S -0.00457 -0.00156 0.00797 -0.00605 -0.00459 259 16 C 1S -0.00231 0.00360 0.00052 -0.00026 0.00028 260 2S 0.00537 -0.01009 0.00070 0.00167 0.00067 261 3S 0.00837 -0.03423 -0.03043 -0.01161 -0.01021 262 4PX 0.01197 -0.04546 -0.00118 0.00062 0.00043 263 4PY 0.00156 -0.01114 0.00081 -0.00096 0.00058 264 4PZ 0.00672 -0.03769 -0.00274 0.00137 0.00064 265 5PX 0.00135 0.00076 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129 130 126 7D+2 1.50698 127 7D-2 -0.00014 1.49443 128 8D 0 0.00101 0.00066 0.15867 129 8D+1 -0.00095 0.00188 0.00046 0.15858 130 8D-1 -0.00076 0.00012 0.00129 0.00028 0.16109 131 8D+2 0.49402 0.00060 0.00135 -0.00013 -0.00071 132 8D-2 0.00070 0.49013 0.00052 0.00039 0.00035 133 7 Cu 1S 0.00240 -0.00063 0.00003 0.00072 0.00005 134 2S -0.00045 -0.05252 -0.01394 0.00805 0.00225 135 3S -0.07230 -0.31821 -0.04895 0.01204 0.01256 136 4PX 0.01891 0.01855 0.00210 0.00051 -0.00135 137 4PY 0.00124 -0.03149 -0.00353 0.00007 0.00145 138 4PZ 0.00153 -0.00456 0.00074 0.00473 -0.00427 139 5PX -0.05529 -0.11797 -0.01315 -0.00551 0.00685 140 5PY -0.03432 0.11578 0.02683 -0.00295 0.00400 141 5PZ -0.03024 0.02153 0.00393 -0.00637 0.00376 142 6PX 0.05298 0.06188 -0.00031 -0.00598 0.01413 143 6PY -0.02686 -0.07284 -0.00675 0.00496 0.01099 144 6PZ -0.02874 -0.20336 0.00077 0.01689 -0.01236 145 7D 0 -0.00553 -0.01328 -0.00862 -0.00040 0.00168 146 7D+1 0.00201 0.00647 0.00216 0.00141 -0.00751 147 7D-1 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0.37977 272 3S 0.22074 0.21800 273 4PX 0.00000 0.00000 0.52111 274 4PY 0.00000 0.00000 0.00000 0.50994 275 4PZ 0.00000 0.00000 0.00000 0.00000 0.59528 276 5PX 0.00000 0.00000 0.03861 0.00000 0.00000 277 5PY 0.00000 0.00000 0.00000 0.04762 0.00000 278 5PZ 0.00000 0.00000 0.00000 0.00000 0.04574 279 19 H 1S -0.00020 -0.00226 -0.00087 -0.00069 0.00001 280 2S -0.00176 -0.00559 -0.01001 -0.00754 -0.00019 281 20 H 1S -0.00020 -0.00221 -0.00087 -0.00069 0.00001 282 2S -0.00175 -0.00542 -0.00958 -0.00799 -0.00010 283 21 H 1S 0.03933 0.03287 0.00107 0.00198 0.13055 284 2S 0.00085 -0.00796 0.00065 0.00119 0.07914 276 277 278 279 280 276 5PX 0.04639 277 5PY 0.00000 0.04749 278 5PZ 0.00000 0.00000 0.04009 279 19 H 1S 0.00115 0.00022 0.00052 0.20929 280 2S 0.00440 0.00276 0.00039 0.08116 0.09538 281 20 H 1S 0.00040 0.00099 0.00038 0.00000 0.00000 282 2S 0.00340 0.00335 0.00027 0.00000 -0.00008 283 21 H 1S 0.00027 0.00045 0.03094 -0.00001 -0.00029 284 2S 0.00013 0.00021 0.01505 -0.00032 -0.00092 281 282 283 284 281 20 H 1S 0.20934 282 2S 0.08102 0.09500 283 21 H 1S -0.00001 -0.00029 0.21031 284 2S -0.00033 -0.00096 0.08236 0.09735 Gross orbital populations: 1 1 1 Cu 1S 2.00001 2 2S 0.66297 3 3S 0.09172 4 4PX 1.99430 5 4PY 1.99444 6 4PZ 1.99462 7 5PX 0.07088 8 5PY 0.06603 9 5PZ 0.20230 10 6PX -0.01185 11 6PY 0.01546 12 6PZ 0.02445 13 7D 0 1.61307 14 7D+1 1.63272 15 7D-1 1.63294 16 7D+2 1.66659 17 7D-2 1.66750 18 8D 0 0.31495 19 8D+1 0.31917 20 8D-1 0.31926 21 8D+2 0.31596 22 8D-2 0.31530 23 2 Cu 1S 2.00485 24 2S 0.77333 25 3S 0.29912 26 4PX 1.99478 27 4PY 1.99483 28 4PZ 1.99419 29 5PX 0.04367 30 5PY 0.04038 31 5PZ 0.07811 32 6PX -0.00692 33 6PY -0.00591 34 6PZ 0.05058 35 7D 0 1.64593 36 7D+1 1.62675 37 7D-1 1.63523 38 7D+2 1.65796 39 7D-2 1.66350 40 8D 0 0.32463 41 8D+1 0.32466 42 8D-1 0.32309 43 8D+2 0.32069 44 8D-2 0.32102 45 3 Cu 1S 2.00500 46 2S 0.70533 47 3S 0.31683 48 4PX 1.99439 49 4PY 1.99459 50 4PZ 1.99454 51 5PX 0.09212 52 5PY 0.10193 53 5PZ 0.08668 54 6PX 0.02601 55 6PY -0.02110 56 6PZ -0.01835 57 7D 0 1.65207 58 7D+1 1.65029 59 7D-1 1.64219 60 7D+2 1.64337 61 7D-2 1.64884 62 8D 0 0.32143 63 8D+1 0.32185 64 8D-1 0.32271 65 8D+2 0.32229 66 8D-2 0.32292 67 4 Cu 1S 2.00403 68 2S 0.62991 69 3S 0.07586 70 4PX 1.99437 71 4PY 1.99472 72 4PZ 1.99526 73 5PX 0.10133 74 5PY 0.11424 75 5PZ 0.30952 76 6PX 0.04230 77 6PY -0.00487 78 6PZ 0.05034 79 7D 0 1.62628 80 7D+1 1.65532 81 7D-1 1.64424 82 7D+2 1.64926 83 7D-2 1.65356 84 8D 0 0.32246 85 8D+1 0.31824 86 8D-1 0.32018 87 8D+2 0.31819 88 8D-2 0.31936 89 5 Cu 1S 2.00318 90 2S 0.64023 91 3S -0.05462 92 4PX 1.99475 93 4PY 1.99417 94 4PZ 1.99448 95 5PX 0.15587 96 5PY 0.13186 97 5PZ 0.21248 98 6PX 0.02367 99 6PY -0.00107 100 6PZ 0.03815 101 7D 0 1.64053 102 7D+1 1.64793 103 7D-1 1.64903 104 7D+2 1.64956 105 7D-2 1.63785 106 8D 0 0.31755 107 8D+1 0.31919 108 8D-1 0.31665 109 8D+2 0.31692 110 8D-2 0.31822 111 6 Cu 1S 2.00378 112 2S 0.64383 113 3S 0.09678 114 4PX 1.99489 115 4PY 1.99419 116 4PZ 1.99508 117 5PX 0.12419 118 5PY 0.09628 119 5PZ 0.28625 120 6PX 0.01383 121 6PY 0.03066 122 6PZ 0.02074 123 7D 0 1.63035 124 7D+1 1.64192 125 7D-1 1.65176 126 7D+2 1.65631 127 7D-2 1.64429 128 8D 0 0.32102 129 8D+1 0.31902 130 8D-1 0.31735 131 8D+2 0.31922 132 8D-2 0.31890 133 7 Cu 1S 2.00264 134 2S 0.65293 135 3S -0.11007 136 4PX 1.99416 137 4PY 1.99500 138 4PZ 1.99432 139 5PX 0.15020 140 5PY 0.17289 141 5PZ 0.22432 142 6PX 0.01363 143 6PY 0.04760 144 6PZ 0.09468 145 7D 0 1.63740 146 7D+1 1.65378 147 7D-1 1.63701 148 7D+2 1.64010 149 7D-2 1.64813 150 8D 0 0.31823 151 8D+1 0.31610 152 8D-1 0.31864 153 8D+2 0.31721 154 8D-2 0.31570 155 8 Cu 1S 2.00486 156 2S 0.69540 157 3S 0.32775 158 4PX 1.99496 159 4PY 1.99403 160 4PZ 1.99455 161 5PX 0.13055 162 5PY 0.07708 163 5PZ 0.08468 164 6PX -0.04244 165 6PY 0.03120 166 6PZ -0.01924 167 7D 0 1.65235 168 7D+1 1.64296 169 7D-1 1.64929 170 7D+2 1.65135 171 7D-2 1.64205 172 8D 0 0.32199 173 8D+1 0.32260 174 8D-1 0.32191 175 8D+2 0.32337 176 8D-2 0.32206 177 9 Cu 1S 2.00260 178 2S 0.65036 179 3S -0.13991 180 4PX 1.99418 181 4PY 1.99489 182 4PZ 1.99469 183 5PX 0.12936 184 5PY 0.17564 185 5PZ 0.25989 186 6PX 0.00408 187 6PY -0.01600 188 6PZ 0.04805 189 7D 0 1.62954 190 7D+1 1.65291 191 7D-1 1.64259 192 7D+2 1.63856 193 7D-2 1.65119 194 8D 0 0.31799 195 8D+1 0.31582 196 8D-1 0.31626 197 8D+2 0.31754 198 8D-2 0.31523 199 10 Cu 1S 2.00287 200 2S 0.62383 201 3S -0.17373 202 4PX 1.99457 203 4PY 1.99460 204 4PZ 1.99467 205 5PX 0.16907 206 5PY 0.15609 207 5PZ 0.25136 208 6PX -0.00613 209 6PY -0.00958 210 6PZ -0.02322 211 7D 0 1.63618 212 7D+1 1.65285 213 7D-1 1.64734 214 7D+2 1.64757 215 7D-2 1.63852 216 8D 0 0.31810 217 8D+1 0.31629 218 8D-1 0.31800 219 8D+2 0.31637 220 8D-2 0.31835 221 11 N 1S 1.99873 222 2S 0.85801 223 3S 0.75207 224 4PX 0.92355 225 4PY 0.91494 226 4PZ 1.14628 227 5PX 0.11623 228 5PY 0.16447 229 5PZ 0.33661 230 12 C 1S 1.99814 231 2S 0.76046 232 3S 0.48282 233 4PX 0.84138 234 4PY 0.80410 235 4PZ 0.93601 236 5PX 0.15383 237 5PY 0.15004 238 5PZ 0.03809 239 13 C 1S 1.99814 240 2S 0.76037 241 3S 0.48288 242 4PX 0.82491 243 4PY 0.82422 244 4PZ 0.93258 245 5PX 0.14180 246 5PY 0.16419 247 5PZ 0.03366 248 14 C 1S 1.99819 249 2S 0.74799 250 3S 0.51421 251 4PX 0.85958 252 4PY 0.84227 253 4PZ 0.92065 254 5PX 0.13370 255 5PY 0.18251 256 5PZ -0.02205 257 15 H 1S 0.52085 258 2S 0.22658 259 16 C 1S 1.99819 260 2S 0.74800 261 3S 0.51391 262 4PX 0.86448 263 4PY 0.83647 264 4PZ 0.92152 265 5PX 0.16192 266 5PY 0.14847 267 5PZ -0.01542 268 17 H 1S 0.52115 269 2S 0.22812 270 18 C 1S 1.99818 271 2S 0.75493 272 3S 0.50973 273 4PX 0.83129 274 4PY 0.80789 275 4PZ 0.95702 276 5PX 0.06505 277 5PY 0.09815 278 5PZ 0.14663 279 19 H 1S 0.51873 280 2S 0.23926 281 20 H 1S 0.51878 282 2S 0.23891 283 21 H 1S 0.52027 284 2S 0.23353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cu 19.013669 -0.020792 0.062852 -0.010043 0.047389 -0.074025 2 Cu -0.020792 19.043761 0.050581 0.012351 0.022003 0.000951 3 Cu 0.062852 0.050581 19.246504 0.038122 -0.043004 0.037994 4 Cu -0.010043 0.012351 0.038122 19.622458 -0.155623 0.019061 5 Cu 0.047389 0.022003 -0.043004 -0.155623 19.460844 -0.154226 6 Cu -0.074025 0.000951 0.037994 0.019061 -0.154226 19.519207 7 Cu -0.063581 0.134582 0.016510 -0.355039 -0.098802 -0.175165 8 Cu 0.067032 0.057497 0.014540 -0.000835 0.026692 0.020102 9 Cu -0.138151 -0.105873 -0.073613 0.076264 -0.044713 -0.124102 10 Cu -0.083861 -0.090653 -0.223766 -0.113440 -0.112741 0.061493 11 N 0.096860 0.000237 -0.001959 0.001342 0.000314 0.003421 12 C -0.002090 -0.000069 0.000095 -0.000506 -0.001411 -0.009849 13 C -0.006548 -0.000069 0.000390 0.000371 0.000737 0.002735 14 C -0.002222 -0.000006 -0.000199 -0.000242 0.000018 -0.000299 15 H 0.004647 -0.000012 0.001162 -0.000361 -0.000343 -0.000131 16 C -0.006605 -0.000006 -0.000099 0.000098 0.000650 0.005587 17 H 0.015658 -0.000028 -0.000231 0.000164 -0.001079 -0.010283 18 C -0.007430 0.000002 0.000026 -0.000003 -0.000048 -0.001135 19 H 0.003917 0.000000 0.000032 0.000034 0.000006 0.000796 20 H 0.005091 -0.000001 -0.000015 -0.000068 -0.000071 -0.001628 21 H 0.001023 0.000000 -0.000001 0.000004 0.000009 0.000123 7 8 9 10 11 12 1 Cu -0.063581 0.067032 -0.138151 -0.083861 0.096860 -0.002090 2 Cu 0.134582 0.057497 -0.105873 -0.090653 0.000237 -0.000069 3 Cu 0.016510 0.014540 -0.073613 -0.223766 -0.001959 0.000095 4 Cu -0.355039 -0.000835 0.076264 -0.113440 0.001342 -0.000506 5 Cu -0.098802 0.026692 -0.044713 -0.112741 0.000314 -0.001411 6 Cu -0.175165 0.020102 -0.124102 0.061493 0.003421 -0.009849 7 Cu 19.972955 -0.056012 -0.247965 -0.109383 0.024416 -0.001651 8 Cu -0.056012 19.295300 -0.173159 -0.121560 -0.002521 0.000627 9 Cu -0.247965 -0.173159 20.195642 -0.467630 -0.028738 0.008652 10 Cu -0.109383 -0.121560 -0.467630 20.044625 -0.003447 0.002405 11 N 0.024416 -0.002521 -0.028738 -0.003447 6.458854 0.420931 12 C -0.001651 0.000627 0.008652 0.002405 0.420931 5.254310 13 C -0.001505 -0.001073 0.000481 -0.000159 0.422674 -0.175999 14 C -0.000603 0.000508 0.003339 0.000378 -0.052870 0.437528 15 H -0.004633 -0.003575 0.010334 0.001464 -0.025708 0.331381 16 C 0.003540 -0.000594 -0.002700 -0.000062 -0.052262 -0.024929 17 H -0.002842 0.000715 0.006348 0.000295 -0.025672 0.006153 18 C 0.001716 -0.000195 0.001594 0.000069 -0.031698 -0.066530 19 H 0.000326 -0.000293 -0.002021 -0.000107 0.003419 -0.018447 20 H -0.002236 0.000088 0.001915 0.000045 0.003373 0.000460 21 H -0.000008 0.000033 -0.000439 -0.000009 -0.000075 0.003806 13 14 15 16 17 18 1 Cu -0.006548 -0.002222 0.004647 -0.006605 0.015658 -0.007430 2 Cu -0.000069 -0.000006 -0.000012 -0.000006 -0.000028 0.000002 3 Cu 0.000390 -0.000199 0.001162 -0.000099 -0.000231 0.000026 4 Cu 0.000371 -0.000242 -0.000361 0.000098 0.000164 -0.000003 5 Cu 0.000737 0.000018 -0.000343 0.000650 -0.001079 -0.000048 6 Cu 0.002735 -0.000299 -0.000131 0.005587 -0.010283 -0.001135 7 Cu -0.001505 -0.000603 -0.004633 0.003540 -0.002842 0.001716 8 Cu -0.001073 0.000508 -0.003575 -0.000594 0.000715 -0.000195 9 Cu 0.000481 0.003339 0.010334 -0.002700 0.006348 0.001594 10 Cu -0.000159 0.000378 0.001464 -0.000062 0.000295 0.000069 11 N 0.422674 -0.052870 -0.025708 -0.052262 -0.025672 -0.031698 12 C -0.175999 0.437528 0.331381 -0.024929 0.006153 -0.066530 13 C 5.246226 -0.022969 0.006180 0.439244 0.332025 -0.066289 14 C -0.022969 5.093107 -0.043622 -0.052756 -0.000943 0.519990 15 H 0.006180 -0.043622 0.465832 -0.000908 -0.000093 0.004790 16 C 0.439244 -0.052756 -0.000908 5.095516 -0.044603 0.519821 17 H 0.332025 -0.000943 -0.000093 -0.044603 0.468008 0.004642 18 C -0.066289 0.519990 0.004790 0.519821 0.004642 5.004375 19 H 0.000418 0.318930 0.001094 0.004058 0.000002 -0.019541 20 H -0.017943 0.003857 0.000002 0.318900 0.001100 -0.019891 21 H 0.003833 -0.023890 -0.000065 -0.024354 -0.000066 0.324606 19 20 21 1 Cu 0.003917 0.005091 0.001023 2 Cu 0.000000 -0.000001 0.000000 3 Cu 0.000032 -0.000015 -0.000001 4 Cu 0.000034 -0.000068 0.000004 5 Cu 0.000006 -0.000071 0.000009 6 Cu 0.000796 -0.001628 0.000123 7 Cu 0.000326 -0.002236 -0.000008 8 Cu -0.000293 0.000088 0.000033 9 Cu -0.002021 0.001915 -0.000439 10 Cu -0.000107 0.000045 -0.000009 11 N 0.003419 0.003373 -0.000075 12 C -0.018447 0.000460 0.003806 13 C 0.000418 -0.017943 0.003833 14 C 0.318930 0.003857 -0.023890 15 H 0.001094 0.000002 -0.000065 16 C 0.004058 0.318900 -0.024354 17 H 0.000002 0.001100 -0.000066 18 C -0.019541 -0.019891 0.324606 19 H 0.466990 -0.000085 -0.001536 20 H -0.000085 0.466384 -0.001584 21 H -0.001536 -0.001584 0.472388 Mulliken atomic charges: 1 1 Cu 0.097212 2 Cu -0.104456 3 Cu -0.125921 4 Cu -0.134107 5 Cu 0.053398 6 Cu -0.120628 7 Cu -0.034620 8 Cu -0.123318 9 Cu 0.104534 10 Cu 0.216042 11 N -0.210891 12 C -0.164865 13 C -0.162760 14 C -0.177032 15 H 0.252567 16 C -0.177535 17 H 0.250730 18 C -0.168872 19 H 0.242010 20 H 0.242307 21 H 0.246203 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Cu 0.097212 2 Cu -0.104456 3 Cu -0.125921 4 Cu -0.134107 5 Cu 0.053398 6 Cu -0.120628 7 Cu -0.034620 8 Cu -0.123318 9 Cu 0.104534 10 Cu 0.216042 11 N -0.210891 12 C 0.087702 13 C 0.087971 14 C 0.064978 15 H 0.000000 16 C 0.064773 17 H 0.000000 18 C 0.077332 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 13352.8200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0017 Y= -0.0922 Z= -10.0473 Tot= 10.0477 Quadrupole moment (field-independent basis, Debye-Ang): XX= -167.4741 YY= -163.8463 ZZ= -161.0865 XY= 1.8361 XZ= 2.8318 YZ= -4.3688 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3385 YY= 0.2893 ZZ= 3.0491 XY= 1.8361 XZ= 2.8318 YZ= -4.3688 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.9237 YYY= -14.7601 ZZZ= -1186.0463 XYY= -14.3206 XXY= -9.8486 XXZ= -322.9093 XZZ= -9.3918 YZZ= -27.9619 YYZ= -312.9188 XYZ= -32.1051 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1305.2412 YYYY= -1475.9178 ZZZZ=-13694.9698 XXXY= 65.2647 XXXZ= 42.1754 YYYX= 71.9724 YYYZ= -265.1964 ZZZX= 126.9498 ZZZY= -495.6641 XXYY= -454.7412 XXZZ= -2479.8278 YYZZ= -2546.4380 XXYZ= -105.5731 YYXZ= 14.3608 ZZXY= 53.9164 N-N= 3.641595417771D+03 E-N=-1.266697065506D+04 KE= 1.521055914087D+03 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.22219 9.64166 113 O -0.21395 5.62688 114 O -0.19442 3.74609 115 O -0.17253 2.56372 116 O -0.14140 1.72630 117 V -0.08232 1.45674 118 V -0.07486 1.26033 119 V -0.06569 1.05735 120 V -0.06415 1.05544 121 V -0.06029 1.33449 Total kinetic energy from orbitals= 1.521055914087D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Aug 3 16:00:18 2008, MaxMem= 1009254400 cpu: 9.7 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A004\FOpt\RB3LYP\LANL2DZ\C5H5Cu10N1\VASILIY.ZNAMENSKIY\03-Aug -2008\0\\#p b3lyp/lanl2dz Opt=(VTight) SCF=Tight Geom=AllCheck Guess=T Check Pop=Regular nosymm Int=UltraFine Density=Current\\Cu10pyrZ00\\0, 1\Cu,0.3731791116,-0.5084915602,-0.0600587392\Cu,-0.6301326536,0.59688 78376,6.4401542674\Cu,1.8839700318,-1.2808550322,3.9883324053\Cu,-1.59 67733157,1.1372366481,4.2424491391\Cu,-0.5879481831,-1.1088169833,4.30 19675138\Cu,0.3242032483,-1.8547936556,2.0396086023\Cu,-1.1045501312,0 .1028715011,2.042962443\Cu,-0.0182444259,2.2804675819,2.5777086784\Cu, 1.4411563359,0.3288280675,2.0673116148\Cu,0.9084977339,0.9537915969,4. 5114068448\N,0.1726521322,-0.2543845311,-2.081486486\C,0.9860062796,0. 6095177677,-2.7494049967\C,-0.7650245404,-0.9489094066,-2.7831707182\C ,0.8904747311,0.8071953557,-4.1357237119\H,1.7183352566,1.1420985565,- 2.1501373615\C,-0.9207114987,-0.8048217082,-4.1705998452\H,-1.39201415 03,-1.6255057359,-2.2104986937\C,-0.0789960236,0.0882670683,-4.8607019 682\H,1.5592746339,1.5061996428,-4.6279211277\H,-1.6819295643,-1.37823 07679,-4.6900918966\H,-0.1761150725,0.2206448788,-5.9347000004\\Versio n=AM64L-G03RevD.02\HF=-2210.0824728\RMSD=7.604e-09\RMSF=6.439e-07\Ther mal=0.\Dipole=0.0006837,-0.0362879,-3.9529184\PG=C01 [X(C5H5Cu10N1)]\\ @ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 7 minutes 12.5 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Sun Aug 3 16:01:00 2008. Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/Ag10/Gau-818.inp -scrdir=/home/vasiliy.znamenskiy/Ag10/ Entering Link 1 = /share/apps//g03/l1.exe PID= 1478. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 3-Aug-2008 ****************************************** %chk=Cu10pyrZ00.chk ---------------------------------------------------------------------- #p b3lyp/lanl2dz SCF=Tight Geom=AllCheck Guess=TCheck Freq=NNRaman CPH F=RdFreq Pop=Regular nosymm Int=UltraFine Density=Current ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=11001,83=1,84=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=101,69=2/1; 5/5=2,32=2,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=110,14=2,31=1,60=-2,72=3/2; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1,60=-2/2; 6/22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=11000,84=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,32=2,38=5,96=-2/2; 8/6=4,10=90,11=11/1; 10/6=1,13=10,31=1,60=-2,72=3/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 1/38=11000,84=1/6(-6); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=11000,84=1/3; 99//99; Leave Link 1 at Sun Aug 3 16:01:20 2008, MaxMem= 0 cpu: 0.3 (Enter /share/apps//g03/l101.exe) ---------- Cu10pyrZ00 ---------- Redundant internal coordinates taken from checkpoint file: Cu10pyrZ00.chk Charge = 0 Multiplicity = 1 Cu,0,0.3731791116,-0.5084915602,-0.0600587392 Cu,0,-0.6301326536,0.5968878376,6.4401542674 Cu,0,1.8839700318,-1.2808550322,3.9883324053 Cu,0,-1.5967733157,1.1372366481,4.2424491391 Cu,0,-0.5879481831,-1.1088169833,4.3019675138 Cu,0,0.3242032483,-1.8547936556,2.0396086023 Cu,0,-1.1045501312,0.1028715011,2.042962443 Cu,0,-0.0182444259,2.2804675819,2.5777086784 Cu,0,1.4411563359,0.3288280675,2.0673116148 Cu,0,0.9084977339,0.9537915969,4.5114068448 N,0,0.1726521322,-0.2543845311,-2.081486486 C,0,0.9860062796,0.6095177677,-2.7494049967 C,0,-0.7650245404,-0.9489094066,-2.7831707182 C,0,0.8904747311,0.8071953557,-4.1357237119 H,0,1.7183352566,1.1420985565,-2.1501373615 C,0,-0.9207114987,-0.8048217082,-4.1705998452 H,0,-1.3920141503,-1.6255057359,-2.2104986937 C,0,-0.0789960236,0.0882670683,-4.8607019682 H,0,1.5592746339,1.5061996428,-4.6279211277 H,0,-1.6819295643,-1.3782307679,-4.6900918966 H,0,-0.1761150725,0.2206448788,-5.9347000004 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 63 63 63 63 63 63 63 63 63 63 AtmWgt= 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 62.9295992 NucSpn= 3 3 3 3 3 3 3 3 3 3 AtZEff= -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 -17.6900000 NQMom= -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 -22.0000000 NMagM= 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 2.2233000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 CPHF=RdFreq but no frequencies in input. Error termination via Lnk1e in /share/apps//g03/l101.exe at Sun Aug 3 16:01:44 2008. Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 20 Scr= 1