Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60047 0.70421 1.45243 C -0.99061 1.35671 0.29075 C -0.99036 -1.35666 0.29119 C -0.60013 -0.70375 1.45259 H -0.13899 1.24983 2.27021 H -0.1382 -1.24897 2.27038 C 0.62263 0.70007 -0.95569 H 0.29605 1.41498 -1.68654 C 0.62239 -0.69926 -0.95621 H 0.29483 -1.41358 -1.68715 H -0.83564 -2.42999 0.18909 H -0.83653 2.43015 0.1887 C -2.08118 -0.77153 -0.57374 H -2.01947 -1.15795 -1.60786 H -3.05455 -1.13662 -0.18101 C -2.0808 0.77104 -0.57466 H -2.01764 1.15611 -1.6092 H -3.05448 1.13712 -0.18366 O 1.7494 1.16414 -0.24342 O 1.74897 -1.16436 -0.24442 C 2.40374 -0.00047 0.32834 H 3.44942 -0.00053 -0.00376 H 2.237 -0.00091 1.41347 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1418 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3883 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3993 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4115 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0732 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4114 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.0438 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.8881 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5385 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.1204 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.0077 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.1093 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 95.2416 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5078 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.538 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.1268 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9976 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.099 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 95.2436 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.515 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0428 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1468 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8906 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8726 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.8581 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9355 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.7441 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 111.5639 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 109.2144 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.8663 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8544 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 101.8957 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.7499 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 109.22 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 111.577 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 111.0983 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6374 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8083 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3431 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4203 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2047 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.809 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 111.0936 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6458 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4165 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2082 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3393 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1299 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 107.1282 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4962 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0676 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7142 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.066 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7138 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3555 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1008 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.0629 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.4347 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9322 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.0299 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.5323 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0198 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1043 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.137 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.013 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -169.2332 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.293 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6367 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -47.2168 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.3094 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 64.3797 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 69.5194 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.9544 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -178.8842 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6746 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -158.2739 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.8766 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.1618 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.4375 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.2869 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.7412 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1419 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.7076 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.0971 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.9424 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.0484 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.009 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.4381 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 155.5225 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.217 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 169.3084 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.7041 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.2375 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 47.2879 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -64.3163 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.0204 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -69.4542 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 178.9416 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 158.3729 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.7754 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.7654 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.538 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.3897 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.0696 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.0322 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.8194 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.6398 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0445 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 103.5456 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -110.0272 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -103.6497 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0595 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 146.3676 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.9777 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -146.4322 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.005 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3921 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -159.1583 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -5.5364 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -108.3768 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 5.5443 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 159.2068 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0617 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.907 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.715 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -125.0391 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0704 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.3076 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.5782 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.4531 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0751 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7625 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 124.6629 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -108.2132 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -8.7654 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -124.6668 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 108.2106 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600465 0.704205 1.452433 2 6 0 -0.990614 1.356707 0.290751 3 6 0 -0.990357 -1.356661 0.291187 4 6 0 -0.600125 -0.703750 1.452586 5 1 0 -0.138990 1.249827 2.270214 6 1 0 -0.138199 -1.248965 2.270384 7 6 0 0.622631 0.700072 -0.955691 8 1 0 0.296048 1.414982 -1.686540 9 6 0 0.622385 -0.699260 -0.956205 10 1 0 0.294831 -1.413576 -1.687150 11 1 0 -0.835638 -2.429986 0.189091 12 1 0 -0.836534 2.430146 0.188698 13 6 0 -2.081175 -0.771534 -0.573739 14 1 0 -2.019470 -1.157945 -1.607859 15 1 0 -3.054552 -1.136620 -0.181005 16 6 0 -2.080804 0.771037 -0.574664 17 1 0 -2.017641 1.156110 -1.609200 18 1 0 -3.054482 1.137120 -0.183659 19 8 0 1.749395 1.164138 -0.243415 20 8 0 1.748967 -1.164358 -0.244421 21 6 0 2.403742 -0.000465 0.328344 22 1 0 3.449421 -0.000529 -0.003758 23 1 0 2.236999 -0.000905 1.413467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388337 0.000000 3 C 2.397431 2.713368 0.000000 4 C 1.407955 2.397462 1.388316 0.000000 5 H 1.086015 2.157536 3.381590 2.167400 0.000000 6 H 2.167396 3.381580 2.157543 1.086015 2.498792 7 C 2.700934 2.141809 2.895960 3.043952 3.359875 8 H 3.340972 2.359783 3.639814 3.891820 3.984023 9 C 3.044111 2.895456 2.142218 2.701264 3.845570 10 H 3.891469 3.638534 2.359823 3.341069 4.789848 11 H 3.387402 3.791226 1.089214 2.152156 4.284555 12 H 2.152122 1.089232 3.791315 3.387419 2.492475 13 C 2.911302 2.542848 1.510084 2.510796 3.993251 14 H 3.853124 3.314625 2.169087 3.403991 4.936904 15 H 3.475529 3.270944 2.128916 2.979968 4.494898 16 C 2.510974 1.510121 2.542808 2.911554 3.477530 17 H 3.403851 2.169064 3.313729 3.852657 4.311376 18 H 2.981009 2.129045 3.271855 3.477063 3.812386 19 O 2.934158 2.798225 3.761179 3.447560 3.145103 20 O 3.448285 3.761314 2.797812 2.934319 3.964349 21 C 3.284113 3.655815 3.655209 3.283557 3.435051 22 H 4.361046 4.652175 4.651636 4.360537 4.428435 23 H 2.924021 3.677103 3.676060 2.923148 2.818452 6 7 8 9 10 6 H 0.000000 7 C 3.845149 0.000000 8 H 4.789826 1.073263 0.000000 9 C 3.360289 1.399332 2.260510 0.000000 10 H 3.984556 2.260529 2.828558 1.073229 0.000000 11 H 2.492591 3.637903 4.425210 2.536325 2.414815 12 H 4.284501 2.536128 2.414501 3.637641 4.424137 13 C 3.477374 3.101948 3.416192 2.731436 2.701353 14 H 4.311407 3.295186 3.462336 2.759428 2.329726 15 H 3.811436 4.182732 4.472564 3.783132 3.682872 16 C 3.993547 2.731076 2.701918 3.100738 3.413766 17 H 4.936381 2.757912 2.329410 3.292193 3.457873 18 H 4.496714 3.782619 3.682650 4.181922 4.470395 19 O 3.962987 1.411486 2.063432 2.291391 3.293135 20 O 3.145282 2.291427 3.292974 1.411432 2.063514 21 C 3.433910 2.304746 3.241238 2.304694 3.241389 22 H 4.427339 3.063945 3.844371 3.063905 3.844730 23 H 2.816652 2.951349 3.921998 2.951275 3.921923 11 12 13 14 15 11 H 0.000000 12 H 4.860132 0.000000 13 C 2.209917 3.518692 0.000000 14 H 2.499715 4.183462 1.105679 0.000000 15 H 2.594869 4.216409 1.111301 1.762885 0.000000 16 C 3.518566 2.209881 1.542571 2.189115 2.177684 17 H 4.182232 2.500124 2.189070 2.314056 2.893361 18 H 4.217399 2.594197 2.177716 2.892563 2.273742 19 O 4.448279 2.911448 4.304556 4.632291 5.326846 20 O 2.910314 4.448917 3.864291 4.007508 4.804018 21 C 4.051610 4.052994 4.639265 4.965224 5.598505 22 H 4.929623 4.930987 5.613094 5.815627 6.604830 23 H 4.103734 4.105688 4.815546 5.346464 5.642048 16 17 18 19 20 16 C 0.000000 17 H 1.105683 0.000000 18 H 1.111283 1.762829 0.000000 19 O 3.864541 4.006993 4.804325 0.000000 20 O 4.303715 4.629744 5.326689 2.328496 0.000000 21 C 4.639159 4.963907 5.598969 1.453058 1.453078 22 H 5.612899 5.814123 6.605101 2.074602 2.074599 23 H 4.815805 5.345761 5.643198 2.083348 2.083360 21 22 23 21 C 0.000000 22 H 1.097149 0.000000 23 H 1.097859 1.865072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600465 0.704205 1.452433 2 6 0 -0.990614 1.356707 0.290751 3 6 0 -0.990357 -1.356661 0.291187 4 6 0 -0.600125 -0.703750 1.452586 5 1 0 -0.138990 1.249827 2.270214 6 1 0 -0.138199 -1.248965 2.270384 7 6 0 0.622631 0.700072 -0.955691 8 1 0 0.296048 1.414982 -1.686540 9 6 0 0.622385 -0.699260 -0.956205 10 1 0 0.294831 -1.413576 -1.687150 11 1 0 -0.835638 -2.429986 0.189091 12 1 0 -0.836534 2.430146 0.188698 13 6 0 -2.081175 -0.771534 -0.573739 14 1 0 -2.019470 -1.157945 -1.607859 15 1 0 -3.054552 -1.136620 -0.181005 16 6 0 -2.080804 0.771037 -0.574664 17 1 0 -2.017641 1.156110 -1.609200 18 1 0 -3.054482 1.137120 -0.183659 19 8 0 1.749395 1.164138 -0.243415 20 8 0 1.748967 -1.164358 -0.244421 21 6 0 2.403742 -0.000465 0.328344 22 1 0 3.449421 -0.000529 -0.003758 23 1 0 2.236999 -0.000905 1.413467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533046 1.0814917 0.9943554 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134714448037 1.330754378301 2.744700435047 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134714448037 1.330754378301 2.744700435047 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134714448037 1.330754378301 2.744700435047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134714448037 1.330754378301 2.744700435047 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.871989315419 2.563804395865 0.549439601545 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.871989315419 2.563804395865 0.549439601545 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.871989315419 2.563804395865 0.549439601545 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.871989315419 2.563804395865 0.549439601545 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.871503213505 -2.563718021829 0.550263522138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.871503213505 -2.563718021829 0.550263522138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.871503213505 -2.563718021829 0.550263522138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.871503213505 -2.563718021829 0.550263522138 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.134071711645 -1.329894979070 2.744989563146 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.134071711645 -1.329894979070 2.744989563146 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.134071711645 -1.329894979070 2.744989563146 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.134071711645 -1.329894979070 2.744989563146 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.262653169804 2.361830605603 4.290082561725 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.262653169804 2.361830605603 4.290082561725 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.261157989112 -2.360201937314 4.290403815167 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.261157989112 -2.360201937314 4.290403815167 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.176602026864 1.322944339568 -1.805994418982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.176602026864 1.322944339568 -1.805994418982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.176602026864 1.322944339568 -1.805994418982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.176602026864 1.322944339568 -1.805994418982 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.559449480673 2.673928395994 -3.187098873475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.559449480673 2.673928395994 -3.187098873475 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.176137382337 -1.321409909456 -1.806965738214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.176137382337 -1.321409909456 -1.806965738214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.176137382337 -1.321409909456 -1.806965738214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.176137382337 -1.321409909456 -1.806965738214 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.557150145044 -2.671271575188 -3.188251606416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.557150145044 -2.671271575188 -3.188251606416 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.579126500991 -4.592008298188 0.357330042875 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.579126500991 -4.592008298188 0.357330042875 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.580820487842 4.592310151339 0.356587380505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.580820487842 4.592310151339 0.356587380505 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.932850589706 -1.457988416683 -1.084209743074 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.932850589706 -1.457988416683 -1.084209743074 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.932850589706 -1.457988416683 -1.084209743074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.932850589706 -1.457988416683 -1.084209743074 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.816244975689 -2.188199371359 -3.038413331613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.816244975689 -2.188199371359 -3.038413331613 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.772266484245 -2.147901130301 -0.342050040001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.772266484245 -2.147901130301 -0.342050040001 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.932149752761 1.457048313909 -1.085957739747 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.932149752761 1.457048313909 -1.085957739747 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.932149752761 1.457048313909 -1.085957739747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.932149752761 1.457048313909 -1.085957739747 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.812789043799 2.184730835373 -3.040947454358 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.812789043799 2.184730835373 -3.040947454358 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.772134574051 2.148844767098 -0.347065373158 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.772134574051 2.148844767098 -0.347065373158 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.305877327613 2.199902170822 -0.459987847954 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.305877327613 2.199902170822 -0.459987847954 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.305877327613 2.199902170822 -0.459987847954 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.305877327613 2.199902170822 -0.459987847954 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.305068904390 -2.200317570768 -0.461888912444 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.305068904390 -2.200317570768 -0.461888912444 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.305068904390 -2.200317570768 -0.461888912444 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.305068904390 -2.200317570768 -0.461888912444 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.542414143327 -0.000878446052 0.620480076058 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.542414143327 -0.000878446052 0.620480076058 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.542414143327 -0.000878446052 0.620480076058 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.542414143327 -0.000878446052 0.620480076058 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.518461076247 -0.000999218071 -0.007101752125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.518461076247 -0.000999218071 -0.007101752125 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.227315538823 -0.001709952731 2.671065366553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.227315538823 -0.001709952731 2.671065366553 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6100147888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485121885 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.85D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.77D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16390 -19.16389 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18666 -10.16897 Alpha occ. eigenvalues -- -10.16847 -1.08230 -0.99338 -0.83719 -0.75777 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50100 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44310 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35579 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00592 0.01908 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11332 0.12970 0.13654 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18606 0.19400 Alpha virt. eigenvalues -- 0.20105 0.20491 0.24264 0.24356 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32776 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47746 0.49767 0.50620 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53752 0.56729 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58341 0.60442 0.64144 0.65226 0.65945 Alpha virt. eigenvalues -- 0.68821 0.70219 0.72663 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77593 0.80108 0.81623 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84876 0.86324 0.86489 0.88055 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93824 Alpha virt. eigenvalues -- 0.94484 0.95440 0.96255 0.98252 1.02987 Alpha virt. eigenvalues -- 1.06450 1.08630 1.12202 1.14493 1.14720 Alpha virt. eigenvalues -- 1.19664 1.22467 1.23182 1.24547 1.29735 Alpha virt. eigenvalues -- 1.34489 1.37465 1.43127 1.44015 1.46361 Alpha virt. eigenvalues -- 1.47635 1.48047 1.54389 1.58080 1.63309 Alpha virt. eigenvalues -- 1.65282 1.65742 1.71051 1.72676 1.75628 Alpha virt. eigenvalues -- 1.76378 1.78711 1.85412 1.86718 1.89049 Alpha virt. eigenvalues -- 1.90427 1.93704 1.97115 1.98521 1.99430 Alpha virt. eigenvalues -- 2.01704 2.02780 2.02906 2.07055 2.09495 Alpha virt. eigenvalues -- 2.12025 2.15207 2.17239 2.19873 2.24165 Alpha virt. eigenvalues -- 2.24893 2.28819 2.29750 2.31933 2.32813 Alpha virt. eigenvalues -- 2.36713 2.40700 2.41055 2.44800 2.45852 Alpha virt. eigenvalues -- 2.46223 2.51509 2.54844 2.59471 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68554 2.69547 2.70090 2.73514 Alpha virt. eigenvalues -- 2.75550 2.83977 2.85335 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12532 3.13300 4.01598 4.11848 4.15139 Alpha virt. eigenvalues -- 4.24723 4.28720 4.39003 4.42131 4.46476 Alpha virt. eigenvalues -- 4.52191 4.64572 4.89272 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16390 -19.16389 -10.28645 -10.24268 -10.24214 1 1 C 1S 0.00003 0.00000 -0.00006 -0.00014 0.00016 2 2S 0.00008 -0.00002 -0.00013 -0.00024 0.00048 3 2PX 0.00006 0.00002 -0.00009 -0.00004 0.00000 4 2PY 0.00002 0.00002 0.00002 0.00005 0.00004 5 2PZ -0.00003 -0.00002 -0.00001 0.00016 -0.00016 6 3S -0.00090 0.00022 0.00131 -0.00003 -0.00143 7 3PX -0.00006 0.00001 0.00006 0.00006 -0.00032 8 3PY 0.00028 -0.00004 0.00025 -0.00032 0.00161 9 3PZ 0.00030 -0.00004 -0.00036 -0.00015 -0.00004 10 4XX 0.00008 0.00001 -0.00011 -0.00014 0.00018 11 4YY 0.00006 0.00002 -0.00006 -0.00013 0.00015 12 4ZZ 0.00004 0.00001 -0.00004 -0.00011 0.00011 13 4XY 0.00002 -0.00001 0.00002 -0.00006 0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00006 0.00005 15 4YZ -0.00001 0.00000 -0.00001 -0.00004 -0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 17 2S -0.00010 -0.00004 0.00017 -0.00048 0.00101 18 2PX 0.00005 0.00004 0.00002 -0.00004 -0.00003 19 2PY -0.00001 0.00000 -0.00004 0.00005 -0.00009 20 2PZ 0.00002 0.00001 0.00000 -0.00005 0.00014 21 3S 0.00092 0.00025 -0.00123 0.00204 -0.00436 22 3PX -0.00016 -0.00020 -0.00029 0.00112 -0.00154 23 3PY -0.00037 -0.00005 0.00060 -0.00032 0.00116 24 3PZ -0.00023 -0.00025 -0.00042 -0.00013 -0.00011 25 4XX 0.00004 0.00001 0.00004 -0.00004 0.00007 26 4YY 0.00001 0.00000 0.00004 -0.00019 0.00026 27 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00001 0.00002 0.00004 -0.00010 0.00017 29 4XZ 0.00001 0.00000 -0.00003 -0.00010 0.00014 30 4YZ 0.00002 0.00002 0.00001 0.00001 -0.00004 31 3 C 1S 0.00001 -0.00001 0.00005 -0.00007 -0.00019 32 2S 0.00007 -0.00007 0.00017 -0.00047 -0.00102 33 2PX -0.00003 0.00006 0.00002 -0.00005 0.00003 34 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 35 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 36 3S -0.00075 0.00057 -0.00123 0.00198 0.00440 37 3PX 0.00007 -0.00025 -0.00029 0.00109 0.00155 38 3PY -0.00032 0.00018 -0.00060 0.00030 0.00117 39 3PZ 0.00011 -0.00032 -0.00042 -0.00013 0.00011 40 4XX -0.00004 0.00003 0.00004 -0.00004 -0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 42 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 43 4XY 0.00001 -0.00002 -0.00004 0.00010 0.00017 44 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 45 4YZ 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 46 4 C 1S -0.00003 0.00001 -0.00006 -0.00014 -0.00016 47 2S -0.00008 0.00001 -0.00013 -0.00024 -0.00048 48 2PX -0.00004 0.00004 -0.00009 -0.00004 0.00000 49 2PY 0.00001 -0.00002 -0.00002 -0.00005 0.00004 50 2PZ 0.00002 -0.00003 -0.00001 0.00016 0.00016 51 3S 0.00091 -0.00014 0.00132 -0.00006 0.00142 52 3PX 0.00006 -0.00001 0.00006 0.00006 0.00032 53 3PY 0.00028 -0.00007 -0.00026 0.00029 0.00161 54 3PZ -0.00029 0.00008 -0.00036 -0.00015 0.00004 55 4XX -0.00007 0.00004 -0.00011 -0.00013 -0.00018 56 4YY -0.00005 0.00004 -0.00006 -0.00012 -0.00015 57 4ZZ -0.00003 0.00002 -0.00004 -0.00011 -0.00011 58 4XY 0.00002 0.00000 -0.00002 0.00006 0.00008 59 4XZ 0.00001 -0.00002 0.00002 -0.00006 -0.00005 60 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00002 61 5 H 1S 0.00003 0.00000 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00000 -0.00023 -0.00002 -0.00006 63 6 H 1S -0.00003 0.00002 -0.00003 0.00008 0.00000 64 2S 0.00003 -0.00001 -0.00023 -0.00002 0.00006 65 7 C 1S 0.00001 0.00000 -0.00015 0.70750 -0.69699 66 2S 0.00017 0.00019 -0.00042 0.03497 -0.03555 67 2PX 0.00025 0.00012 0.00001 0.00032 -0.00027 68 2PY 0.00012 0.00010 0.00014 0.00022 0.00013 69 2PZ 0.00016 0.00007 0.00000 0.00054 -0.00062 70 3S -0.00182 -0.00105 0.00097 -0.00822 0.02095 71 3PX -0.00118 -0.00024 0.00072 0.00015 0.00040 72 3PY -0.00060 -0.00043 -0.00052 -0.00074 -0.00508 73 3PZ -0.00082 -0.00009 0.00075 -0.00106 0.00365 74 4XX 0.00013 0.00004 0.00007 -0.00638 0.00600 75 4YY 0.00014 -0.00003 -0.00004 -0.00641 0.00567 76 4ZZ 0.00006 0.00000 -0.00006 -0.00637 0.00596 77 4XY 0.00007 0.00007 -0.00004 0.00007 0.00005 78 4XZ 0.00007 0.00003 0.00015 0.00017 -0.00015 79 4YZ 0.00004 0.00006 0.00001 -0.00011 0.00003 80 8 H 1S 0.00005 0.00011 0.00006 -0.00022 0.00011 81 2S 0.00001 0.00015 0.00034 0.00162 -0.00051 82 9 C 1S -0.00001 0.00000 -0.00015 0.69663 0.70785 83 2S -0.00008 0.00024 -0.00042 0.03442 0.03608 84 2PX -0.00019 0.00020 0.00001 0.00032 0.00028 85 2PY 0.00007 -0.00014 -0.00014 -0.00022 0.00013 86 2PZ -0.00012 0.00013 0.00000 0.00053 0.00063 87 3S 0.00128 -0.00166 0.00097 -0.00790 -0.02108 88 3PX 0.00100 -0.00068 0.00072 0.00015 -0.00040 89 3PY -0.00039 0.00063 0.00052 0.00082 -0.00506 90 3PZ 0.00072 -0.00039 0.00075 -0.00101 -0.00367 91 4XX -0.00011 0.00009 0.00007 -0.00629 -0.00610 92 4YY -0.00014 0.00002 -0.00004 -0.00633 -0.00577 93 4ZZ -0.00006 0.00003 -0.00006 -0.00628 -0.00605 94 4XY 0.00004 -0.00009 0.00004 -0.00007 0.00005 95 4XZ -0.00006 0.00005 0.00015 0.00017 0.00015 96 4YZ 0.00001 -0.00007 -0.00001 0.00011 0.00003 97 10 H 1S -0.00001 0.00012 0.00006 -0.00022 -0.00011 98 2S 0.00005 0.00014 0.00034 0.00161 0.00053 99 11 H 1S -0.00001 0.00001 0.00001 -0.00010 -0.00014 100 2S -0.00004 0.00001 -0.00016 -0.00016 -0.00019 101 12 H 1S 0.00001 0.00001 0.00001 -0.00011 0.00014 102 2S 0.00005 -0.00001 -0.00016 -0.00016 0.00019 103 13 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 104 2S -0.00010 0.00010 -0.00005 -0.00012 -0.00011 105 2PX -0.00001 0.00000 -0.00001 -0.00013 -0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ 0.00001 -0.00002 0.00002 0.00007 0.00000 108 3S 0.00077 -0.00065 0.00014 0.00027 -0.00031 109 3PX 0.00041 -0.00031 0.00022 0.00036 0.00040 110 3PY 0.00014 0.00005 0.00017 -0.00004 -0.00019 111 3PZ 0.00008 -0.00010 0.00008 -0.00035 -0.00053 112 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 113 4YY -0.00001 0.00002 -0.00003 -0.00006 -0.00005 114 4ZZ -0.00002 0.00002 -0.00001 -0.00003 -0.00003 115 4XY 0.00000 0.00001 0.00001 -0.00004 0.00001 116 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 117 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 118 14 H 1S -0.00005 0.00005 -0.00002 -0.00005 -0.00005 119 2S 0.00002 -0.00002 0.00006 -0.00037 -0.00027 120 15 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 121 2S 0.00009 -0.00005 0.00008 0.00038 0.00043 122 16 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00004 123 2S 0.00013 0.00005 -0.00005 -0.00013 0.00011 124 2PX 0.00001 0.00000 -0.00001 -0.00014 0.00013 125 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 126 2PZ -0.00002 -0.00001 0.00002 0.00007 0.00000 127 3S -0.00096 -0.00031 0.00014 0.00028 0.00032 128 3PX -0.00050 -0.00013 0.00023 0.00037 -0.00039 129 3PY 0.00011 -0.00010 -0.00017 0.00004 -0.00019 130 3PZ -0.00011 -0.00006 0.00008 -0.00035 0.00053 131 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 132 4YY 0.00002 0.00002 -0.00003 -0.00006 0.00005 133 4ZZ 0.00002 0.00002 -0.00001 -0.00003 0.00003 134 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00001 135 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 136 4YZ -0.00001 0.00000 -0.00001 0.00003 -0.00006 137 17 H 1S 0.00007 0.00002 -0.00002 -0.00005 0.00005 138 2S -0.00003 -0.00001 0.00006 -0.00037 0.00026 139 18 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 140 2S -0.00010 -0.00002 0.00008 0.00039 -0.00042 141 19 O 1S 0.82494 0.55224 -0.00008 -0.00004 0.00015 142 2S 0.02135 0.01436 -0.00008 0.00002 0.00046 143 2PX -0.00020 -0.00013 -0.00008 0.00008 -0.00005 144 2PY -0.00072 -0.00046 0.00000 -0.00003 -0.00004 145 2PZ -0.00009 -0.00004 -0.00006 0.00007 -0.00001 146 3S 0.01090 0.00712 0.00171 0.00050 -0.00428 147 3PX -0.00037 -0.00013 0.00059 -0.00046 0.00080 148 3PY -0.00026 -0.00030 0.00011 0.00059 0.00050 149 3PZ -0.00013 -0.00007 0.00043 -0.00024 0.00001 150 4XX -0.00682 -0.00454 -0.00019 -0.00020 0.00042 151 4YY -0.00685 -0.00463 -0.00052 -0.00005 0.00042 152 4ZZ -0.00682 -0.00453 -0.00007 -0.00009 0.00036 153 4XY 0.00001 0.00000 0.00017 -0.00009 0.00015 154 4XZ -0.00002 -0.00004 -0.00017 -0.00028 0.00033 155 4YZ 0.00001 0.00001 0.00018 -0.00005 0.00012 156 20 O 1S -0.55223 0.82495 -0.00008 -0.00004 -0.00015 157 2S -0.01426 0.02141 -0.00008 0.00002 -0.00046 158 2PX 0.00014 -0.00020 -0.00008 0.00008 0.00005 159 2PY -0.00049 0.00070 0.00000 0.00003 -0.00004 160 2PZ 0.00006 -0.00007 -0.00006 0.00007 0.00001 161 3S -0.00737 0.01074 0.00171 0.00043 0.00429 162 3PX 0.00029 -0.00026 0.00059 -0.00045 -0.00080 163 3PY -0.00013 0.00038 -0.00011 -0.00060 0.00050 164 3PZ 0.00009 -0.00011 0.00043 -0.00024 -0.00002 165 4XX 0.00457 -0.00680 -0.00019 -0.00019 -0.00042 166 4YY 0.00457 -0.00689 -0.00051 -0.00004 -0.00042 167 4ZZ 0.00457 -0.00679 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 0.00000 -0.00017 0.00008 0.00015 169 4XZ 0.00000 -0.00004 -0.00017 -0.00028 -0.00034 170 4YZ 0.00001 -0.00001 -0.00018 0.00005 0.00012 171 21 C 1S 0.00000 0.00002 0.99308 0.00003 0.00000 172 2S 0.00005 0.00027 0.04856 -0.00063 0.00000 173 2PX -0.00004 -0.00018 -0.00075 -0.00005 0.00000 174 2PY 0.00039 -0.00008 0.00000 0.00000 0.00012 175 2PZ -0.00004 -0.00018 -0.00055 -0.00008 0.00000 176 3S -0.00053 -0.00268 -0.01419 0.00283 0.00002 177 3PX 0.00011 0.00056 0.00099 -0.00136 -0.00001 178 3PY -0.00106 0.00021 0.00000 0.00000 0.00018 179 3PZ 0.00011 0.00058 0.00022 -0.00067 0.00000 180 4XX 0.00003 0.00013 -0.00869 0.00008 0.00000 181 4YY 0.00008 0.00042 -0.00878 -0.00001 0.00000 182 4ZZ 0.00002 0.00012 -0.00871 -0.00005 0.00000 183 4XY -0.00017 0.00003 0.00000 0.00000 0.00000 184 4XZ 0.00002 0.00011 -0.00003 0.00022 0.00000 185 4YZ -0.00017 0.00003 0.00000 0.00000 0.00002 186 22 H 1S 0.00003 0.00016 -0.00019 -0.00008 0.00000 187 2S 0.00002 0.00008 0.00242 0.00011 0.00000 188 23 H 1S 0.00003 0.00015 -0.00007 -0.00013 0.00000 189 2S 0.00001 0.00003 0.00284 -0.00028 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18666 -10.16897 1 1 C 1S 0.01427 -0.00236 -0.00540 0.00316 0.70164 2 2S 0.00017 -0.00011 -0.00029 0.00029 0.03501 3 2PX 0.00014 -0.00001 0.00003 -0.00001 0.00016 4 2PY -0.00011 0.00009 0.00009 0.00001 0.00011 5 2PZ 0.00013 0.00010 0.00003 -0.00013 -0.00030 6 3S 0.00879 -0.00575 -0.00097 0.00286 -0.00828 7 3PX -0.00188 0.00155 0.00008 -0.00077 -0.00012 8 3PY 0.00032 0.00045 -0.00018 -0.00032 -0.00068 9 3PZ -0.00454 0.00330 0.00024 -0.00117 0.00128 10 4XX -0.00028 -0.00002 0.00003 0.00002 -0.00662 11 4YY -0.00028 0.00008 0.00005 0.00000 -0.00669 12 4ZZ -0.00029 0.00001 0.00005 -0.00001 -0.00654 13 4XY 0.00009 -0.00003 0.00000 -0.00003 0.00001 14 4XZ 0.00000 0.00000 0.00005 -0.00002 0.00012 15 4YZ 0.00015 -0.00001 -0.00013 0.00003 0.00001 16 2 C 1S 0.90830 -0.15483 -0.32033 0.18641 -0.01145 17 2S 0.04660 -0.00901 -0.01626 0.01007 -0.00076 18 2PX 0.00015 -0.00001 0.00005 0.00009 -0.00002 19 2PY -0.00042 0.00038 0.00014 -0.00021 0.00007 20 2PZ -0.00018 0.00015 0.00011 -0.00002 -0.00022 21 3S -0.02229 0.01116 0.00842 -0.01111 0.00263 22 3PX -0.00111 -0.00011 -0.00103 0.00130 0.00056 23 3PY 0.00485 -0.00478 -0.00106 0.00369 -0.00058 24 3PZ -0.00076 0.00035 -0.00121 0.00094 0.00140 25 4XX -0.00819 0.00108 0.00274 -0.00138 0.00003 26 4YY -0.00780 0.00108 0.00276 -0.00138 0.00010 27 4ZZ -0.00795 0.00105 0.00269 -0.00141 -0.00009 28 4XY 0.00005 -0.00003 -0.00005 0.00004 0.00001 29 4XZ 0.00008 0.00007 -0.00014 0.00008 -0.00004 30 4YZ -0.00013 -0.00002 0.00000 0.00005 0.00003 31 3 C 1S 0.08093 0.91057 -0.32897 -0.20600 -0.01148 32 2S 0.00311 0.04699 -0.01670 -0.01106 -0.00077 33 2PX 0.00003 0.00014 0.00005 -0.00009 -0.00002 34 2PY -0.00026 0.00050 -0.00015 -0.00022 -0.00007 35 2PZ 0.00010 -0.00021 0.00011 0.00002 -0.00022 36 3S 0.00516 -0.02415 0.00846 0.01159 0.00264 37 3PX -0.00037 -0.00107 -0.00095 -0.00135 0.00056 38 3PY 0.00342 -0.00586 0.00105 0.00375 0.00058 39 3PZ 0.00016 -0.00085 -0.00114 -0.00100 0.00140 40 4XX -0.00104 -0.00814 0.00282 0.00155 0.00003 41 4YY -0.00093 -0.00776 0.00284 0.00155 0.00010 42 4ZZ -0.00100 -0.00790 0.00277 0.00157 -0.00009 43 4XY 0.00002 -0.00005 0.00005 0.00005 0.00000 44 4XZ 0.00009 0.00005 -0.00014 -0.00009 -0.00004 45 4YZ 0.00005 0.00012 -0.00001 0.00005 -0.00003 46 4 C 1S 0.00135 0.01430 -0.00552 -0.00349 0.70207 47 2S -0.00006 0.00019 -0.00029 -0.00031 0.03503 48 2PX 0.00003 0.00014 0.00003 0.00001 0.00016 49 2PY -0.00005 0.00013 -0.00010 0.00000 -0.00011 50 2PZ 0.00013 0.00010 0.00002 0.00013 -0.00030 51 3S -0.00338 0.00991 -0.00109 -0.00293 -0.00829 52 3PX 0.00104 -0.00220 0.00011 0.00078 -0.00012 53 3PY -0.00052 -0.00020 0.00020 -0.00031 0.00067 54 3PZ 0.00206 -0.00521 0.00033 0.00119 0.00128 55 4XX -0.00009 -0.00027 0.00003 -0.00002 -0.00662 56 4YY 0.00001 -0.00030 0.00006 0.00000 -0.00670 57 4ZZ -0.00007 -0.00028 0.00006 0.00002 -0.00654 58 4XY 0.00000 -0.00010 0.00001 -0.00003 -0.00001 59 4XZ 0.00000 0.00000 0.00005 0.00003 0.00012 60 4YZ -0.00003 -0.00015 0.00013 0.00004 -0.00001 61 5 H 1S -0.00004 -0.00009 0.00005 0.00002 -0.00027 62 2S 0.00092 -0.00065 0.00010 0.00016 0.00134 63 6 H 1S -0.00010 -0.00002 0.00005 -0.00002 -0.00027 64 2S -0.00040 0.00105 0.00008 -0.00016 0.00134 65 7 C 1S -0.00027 0.00012 0.00009 -0.00009 0.00000 66 2S -0.00132 0.00072 0.00025 -0.00048 -0.00025 67 2PX 0.00008 -0.00002 0.00009 -0.00006 0.00007 68 2PY -0.00003 0.00011 -0.00007 0.00002 0.00015 69 2PZ -0.00001 0.00001 0.00002 -0.00007 -0.00017 70 3S 0.00791 -0.00586 -0.00123 0.00419 0.00071 71 3PX -0.00122 0.00045 -0.00046 0.00162 0.00027 72 3PY -0.00036 0.00149 -0.00025 -0.00127 -0.00037 73 3PZ 0.00248 -0.00220 -0.00088 0.00287 0.00082 74 4XX -0.00003 -0.00004 -0.00007 0.00009 -0.00014 75 4YY -0.00028 0.00010 0.00002 0.00001 -0.00014 76 4ZZ -0.00026 0.00005 -0.00004 0.00001 -0.00011 77 4XY -0.00004 -0.00005 0.00000 -0.00002 0.00004 78 4XZ -0.00014 0.00001 0.00000 0.00003 0.00002 79 4YZ 0.00002 0.00005 -0.00009 0.00004 0.00005 80 8 H 1S -0.00027 0.00013 0.00002 0.00014 0.00006 81 2S -0.00034 -0.00037 -0.00033 0.00101 0.00039 82 9 C 1S 0.00005 -0.00029 0.00009 0.00010 0.00000 83 2S 0.00037 -0.00145 0.00027 0.00049 -0.00025 84 2PX 0.00000 0.00008 0.00009 0.00006 0.00007 85 2PY -0.00010 0.00005 0.00007 0.00002 -0.00015 86 2PZ 0.00001 -0.00001 0.00002 0.00007 -0.00017 87 3S -0.00370 0.00908 -0.00128 -0.00427 0.00071 88 3PX 0.00013 -0.00131 -0.00035 -0.00164 0.00027 89 3PY -0.00135 0.00072 0.00028 -0.00125 0.00036 90 3PZ -0.00151 0.00293 -0.00083 -0.00292 0.00082 91 4XX -0.00004 -0.00002 -0.00006 -0.00009 -0.00014 92 4YY 0.00002 -0.00029 0.00003 -0.00001 -0.00014 93 4ZZ -0.00002 -0.00026 -0.00004 -0.00001 -0.00011 94 4XY 0.00006 0.00002 0.00001 -0.00002 -0.00004 95 4XZ -0.00002 -0.00014 0.00001 -0.00003 0.00002 96 4YZ -0.00005 0.00000 0.00008 0.00004 -0.00005 97 10 H 1S 0.00006 -0.00030 0.00003 -0.00014 0.00006 98 2S -0.00044 -0.00025 -0.00028 -0.00102 0.00039 99 11 H 1S 0.00000 -0.00018 -0.00006 -0.00001 -0.00004 100 2S 0.00114 0.00116 -0.00067 0.00011 0.00003 101 12 H 1S -0.00017 0.00004 -0.00006 0.00001 -0.00004 102 2S 0.00142 0.00080 -0.00066 -0.00015 0.00003 103 13 C 1S 0.13288 0.36148 0.60278 0.68891 0.00021 104 2S 0.00673 0.01773 0.03036 0.03553 -0.00019 105 2PX -0.00013 0.00020 0.00012 0.00008 0.00001 106 2PY -0.00007 0.00008 -0.00001 0.00004 -0.00004 107 2PZ -0.00006 0.00000 0.00004 0.00000 -0.00012 108 3S -0.00386 0.00173 -0.01014 -0.02273 0.00061 109 3PX -0.00080 0.00213 -0.00116 -0.00252 0.00008 110 3PY -0.00008 0.00031 0.00121 -0.00320 -0.00008 111 3PZ -0.00111 0.00234 -0.00071 -0.00169 0.00048 112 4XX -0.00131 -0.00338 -0.00540 -0.00596 -0.00004 113 4YY -0.00138 -0.00347 -0.00567 -0.00582 -0.00006 114 4ZZ -0.00128 -0.00342 -0.00535 -0.00590 -0.00005 115 4XY 0.00004 0.00019 -0.00003 -0.00009 -0.00001 116 4XZ -0.00003 -0.00012 -0.00001 -0.00006 0.00006 117 4YZ 0.00001 0.00014 -0.00004 -0.00006 -0.00001 118 14 H 1S -0.00001 -0.00016 -0.00003 0.00036 0.00000 119 2S 0.00016 0.00120 0.00165 0.00192 0.00027 120 15 H 1S 0.00008 -0.00034 -0.00003 0.00034 -0.00006 121 2S 0.00038 0.00096 0.00146 0.00177 -0.00018 122 16 C 1S 0.36988 0.04984 0.64180 -0.65960 0.00021 123 2S 0.01817 0.00266 0.03235 -0.03405 -0.00019 124 2PX 0.00016 -0.00017 0.00013 -0.00007 0.00001 125 2PY -0.00006 0.00009 0.00001 0.00004 0.00004 126 2PZ -0.00002 -0.00005 0.00004 0.00000 -0.00012 127 3S 0.00099 -0.00433 -0.01116 0.02221 0.00061 128 3PX 0.00189 -0.00133 -0.00123 0.00245 0.00008 129 3PY -0.00027 0.00012 -0.00106 -0.00326 0.00008 130 3PZ 0.00201 -0.00167 -0.00072 0.00166 0.00048 131 4XX -0.00348 -0.00053 -0.00574 0.00569 -0.00004 132 4YY -0.00358 -0.00058 -0.00600 0.00554 -0.00006 133 4ZZ -0.00351 -0.00049 -0.00569 0.00564 -0.00005 134 4XY -0.00020 0.00001 0.00003 -0.00009 0.00001 135 4XZ -0.00012 0.00000 -0.00002 0.00006 0.00006 136 4YZ -0.00014 0.00002 0.00004 -0.00006 0.00001 137 17 H 1S -0.00016 0.00003 -0.00001 -0.00036 0.00000 138 2S 0.00117 -0.00012 0.00177 -0.00183 0.00027 139 18 H 1S -0.00031 0.00016 -0.00002 -0.00034 -0.00006 140 2S 0.00099 0.00015 0.00156 -0.00170 -0.00018 141 19 O 1S 0.00005 -0.00005 -0.00005 0.00009 0.00006 142 2S 0.00024 -0.00027 -0.00024 0.00044 0.00033 143 2PX -0.00001 0.00002 0.00002 -0.00003 0.00002 144 2PY -0.00001 0.00001 0.00001 -0.00001 -0.00004 145 2PZ -0.00002 -0.00002 0.00003 -0.00002 -0.00003 146 3S -0.00178 0.00183 0.00129 -0.00283 -0.00198 147 3PX 0.00089 -0.00073 -0.00047 0.00095 0.00018 148 3PY 0.00018 -0.00037 -0.00014 0.00039 0.00074 149 3PZ 0.00030 -0.00002 -0.00031 0.00037 -0.00007 150 4XX 0.00002 -0.00004 -0.00009 0.00013 0.00019 151 4YY 0.00011 -0.00014 -0.00013 0.00026 0.00003 152 4ZZ 0.00018 -0.00016 -0.00016 0.00026 0.00019 153 4XY -0.00003 0.00005 0.00004 -0.00007 -0.00004 154 4XZ -0.00003 0.00001 0.00004 -0.00003 -0.00003 155 4YZ 0.00003 0.00000 0.00001 -0.00002 0.00004 156 20 O 1S -0.00004 0.00006 -0.00005 -0.00009 0.00006 157 2S -0.00020 0.00030 -0.00022 -0.00045 0.00033 158 2PX 0.00001 -0.00001 0.00001 0.00003 0.00002 159 2PY 0.00000 0.00001 -0.00001 -0.00001 0.00004 160 2PZ -0.00002 -0.00002 0.00003 0.00002 -0.00003 161 3S 0.00131 -0.00214 0.00122 0.00290 -0.00198 162 3PX -0.00048 0.00103 -0.00045 -0.00098 0.00018 163 3PY 0.00031 -0.00026 0.00013 0.00039 -0.00073 164 3PZ 0.00006 0.00029 -0.00030 -0.00039 -0.00007 165 4XX -0.00004 0.00002 -0.00008 -0.00014 0.00019 166 4YY -0.00011 0.00014 -0.00012 -0.00026 0.00003 167 4ZZ -0.00010 0.00020 -0.00016 -0.00027 0.00019 168 4XY -0.00004 0.00004 -0.00004 -0.00007 0.00004 169 4XZ 0.00000 -0.00003 0.00004 0.00003 -0.00003 170 4YZ 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 171 21 C 1S 0.00002 0.00001 -0.00002 0.00000 -0.00002 172 2S 0.00012 0.00009 -0.00014 0.00000 -0.00020 173 2PX -0.00007 -0.00006 0.00006 0.00000 0.00021 174 2PY 0.00005 -0.00007 0.00000 0.00006 0.00000 175 2PZ 0.00005 0.00004 0.00000 0.00000 -0.00015 176 3S -0.00062 -0.00047 0.00053 0.00002 0.00133 177 3PX 0.00052 0.00040 -0.00033 -0.00001 -0.00158 178 3PY -0.00013 0.00017 0.00000 -0.00017 0.00000 179 3PZ -0.00028 -0.00022 0.00009 0.00000 0.00006 180 4XX 0.00004 0.00003 -0.00004 0.00000 -0.00015 181 4YY 0.00003 0.00002 -0.00002 0.00000 0.00001 182 4ZZ 0.00005 0.00003 -0.00006 0.00000 -0.00003 183 4XY -0.00002 0.00003 0.00000 -0.00001 0.00000 184 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00009 185 4YZ 0.00001 -0.00001 0.00000 0.00001 0.00000 186 22 H 1S -0.00003 -0.00002 0.00001 0.00000 0.00008 187 2S -0.00022 -0.00017 0.00011 0.00000 0.00064 188 23 H 1S 0.00009 0.00007 -0.00005 0.00000 -0.00033 189 2S 0.00029 0.00022 -0.00015 0.00000 0.00006 11 12 13 14 15 O O O O O Eigenvalues -- -10.16847 -1.08230 -0.99338 -0.83719 -0.75777 1 1 C 1S 0.70235 -0.00294 -0.00165 -0.08872 0.03706 2 2S 0.03575 0.00415 0.00296 0.16908 -0.07040 3 2PX 0.00003 0.00144 0.00133 -0.01604 0.00612 4 2PY -0.00023 -0.00029 0.00161 -0.02717 0.01555 5 2PZ -0.00036 -0.00254 -0.00170 -0.04992 0.00422 6 3S -0.01760 0.00359 -0.01369 0.10398 -0.05010 7 3PX 0.00065 0.00196 0.00431 0.00108 -0.00091 8 3PY 0.00372 -0.00016 0.00224 -0.00087 0.00416 9 3PZ 0.00320 -0.00005 0.00853 -0.00060 0.00030 10 4XX -0.00642 0.00005 0.00048 -0.00769 0.00306 11 4YY -0.00609 -0.00007 -0.00037 0.00260 -0.00121 12 4ZZ -0.00631 -0.00005 0.00004 0.00071 0.00150 13 4XY 0.00003 -0.00002 0.00006 0.00028 -0.00039 14 4XZ 0.00014 -0.00041 -0.00044 0.00505 -0.00238 15 4YZ -0.00012 -0.00004 -0.00021 -0.00003 -0.00040 16 2 C 1S -0.01123 -0.00369 -0.00443 -0.09084 0.01571 17 2S -0.00050 0.00495 0.00215 0.16810 -0.03155 18 2PX 0.00004 0.00353 0.00374 -0.01250 0.01487 19 2PY 0.00006 -0.00138 0.00038 -0.04686 0.01143 20 2PZ -0.00007 -0.00064 -0.00088 0.01572 -0.02443 21 3S 0.00380 0.00915 0.03132 0.13295 -0.01737 22 3PX 0.00006 -0.00096 0.00443 -0.00265 0.00133 23 3PY -0.00125 -0.00378 -0.01507 -0.01502 0.00020 24 3PZ 0.00118 -0.00259 0.00053 -0.00456 -0.00950 25 4XX 0.00010 0.00059 0.00060 -0.00464 0.00179 26 4YY -0.00001 -0.00029 -0.00085 0.00072 -0.00043 27 4ZZ -0.00015 -0.00018 -0.00066 -0.00111 -0.00034 28 4XY 0.00007 -0.00016 -0.00034 0.00210 -0.00114 29 4XZ -0.00007 -0.00017 -0.00015 0.00561 -0.00295 30 4YZ 0.00006 0.00008 -0.00008 -0.00242 0.00232 31 3 C 1S 0.01124 -0.00369 0.00444 -0.09083 0.01584 32 2S 0.00050 0.00496 -0.00215 0.16809 -0.03180 33 2PX -0.00004 0.00353 -0.00374 -0.01252 0.01487 34 2PY 0.00006 0.00138 0.00038 0.04687 -0.01145 35 2PZ 0.00007 -0.00065 0.00088 0.01572 -0.02444 36 3S -0.00380 0.00909 -0.03132 0.13292 -0.01761 37 3PX -0.00006 -0.00098 -0.00441 -0.00267 0.00133 38 3PY -0.00125 0.00376 -0.01507 0.01500 -0.00021 39 3PZ -0.00118 -0.00260 -0.00050 -0.00456 -0.00949 40 4XX -0.00010 0.00059 -0.00060 -0.00463 0.00179 41 4YY 0.00001 -0.00029 0.00085 0.00072 -0.00043 42 4ZZ 0.00015 -0.00018 0.00065 -0.00111 -0.00033 43 4XY 0.00007 0.00016 -0.00034 -0.00211 0.00114 44 4XZ 0.00007 -0.00017 0.00016 0.00561 -0.00296 45 4YZ 0.00006 -0.00008 -0.00008 0.00242 -0.00233 46 4 C 1S -0.70192 -0.00294 0.00164 -0.08872 0.03712 47 2S -0.03573 0.00415 -0.00296 0.16908 -0.07052 48 2PX -0.00003 0.00144 -0.00133 -0.01606 0.00614 49 2PY -0.00023 0.00029 0.00161 0.02716 -0.01547 50 2PZ 0.00036 -0.00254 0.00170 -0.04992 0.00428 51 3S 0.01759 0.00365 0.01367 0.10399 -0.05017 52 3PX -0.00065 0.00197 -0.00431 0.00108 -0.00092 53 3PY 0.00372 0.00017 0.00225 0.00088 -0.00414 54 3PZ -0.00320 -0.00008 -0.00852 -0.00060 0.00028 55 4XX 0.00642 0.00005 -0.00048 -0.00768 0.00306 56 4YY 0.00609 -0.00007 0.00037 0.00260 -0.00120 57 4ZZ 0.00631 -0.00005 -0.00004 0.00071 0.00150 58 4XY 0.00003 0.00002 0.00006 -0.00028 0.00039 59 4XZ -0.00014 -0.00041 0.00044 0.00506 -0.00238 60 4YZ -0.00012 0.00004 -0.00021 0.00003 0.00040 61 5 H 1S -0.00026 0.00064 0.00046 0.03299 -0.01899 62 2S 0.00062 0.00019 -0.00139 0.00062 -0.00501 63 6 H 1S 0.00026 0.00064 -0.00046 0.03299 -0.01903 64 2S -0.00062 0.00020 0.00139 0.00062 -0.00501 65 7 C 1S -0.00006 -0.05743 -0.04431 -0.03169 -0.12315 66 2S -0.00052 0.10754 0.08896 0.06283 0.24776 67 2PX -0.00001 0.06128 0.06200 -0.02212 0.01255 68 2PY -0.00003 -0.00924 0.04483 -0.01629 -0.06826 69 2PZ -0.00023 0.03820 0.03873 0.00384 -0.01614 70 3S 0.00406 0.03821 -0.01246 0.04073 0.18016 71 3PX 0.00115 -0.00438 -0.02154 -0.00503 -0.00712 72 3PY -0.00209 0.00008 0.02016 -0.00293 -0.00918 73 3PZ 0.00227 -0.00358 -0.02659 0.00091 -0.00682 74 4XX -0.00012 0.00486 0.00752 -0.00209 -0.00923 75 4YY -0.00011 -0.00086 -0.00789 0.00162 0.00708 76 4ZZ -0.00015 -0.00249 0.00021 -0.00119 -0.00869 77 4XY 0.00004 0.00222 0.00623 -0.00031 -0.00027 78 4XZ 0.00006 0.01023 0.01046 -0.00114 0.00428 79 4YZ -0.00004 0.00061 0.00294 -0.00116 -0.00267 80 8 H 1S 0.00012 0.01414 0.01661 0.01900 0.07072 81 2S 0.00109 -0.00285 -0.00872 0.00447 0.01233 82 9 C 1S 0.00006 -0.05744 0.04431 -0.03169 -0.12313 83 2S 0.00052 0.10756 -0.08896 0.06282 0.24773 84 2PX 0.00001 0.06130 -0.06199 -0.02211 0.01257 85 2PY -0.00003 0.00917 0.04490 0.01630 0.06829 86 2PZ 0.00023 0.03821 -0.03869 0.00385 -0.01609 87 3S -0.00406 0.03823 0.01246 0.04073 0.18011 88 3PX -0.00115 -0.00439 0.02155 -0.00501 -0.00710 89 3PY -0.00209 -0.00009 0.02014 0.00294 0.00918 90 3PZ -0.00227 -0.00357 0.02660 0.00093 -0.00680 91 4XX 0.00012 0.00486 -0.00752 -0.00209 -0.00923 92 4YY 0.00011 -0.00086 0.00789 0.00162 0.00708 93 4ZZ 0.00015 -0.00250 -0.00020 -0.00119 -0.00869 94 4XY 0.00004 -0.00223 0.00624 0.00032 0.00028 95 4XZ -0.00006 0.01023 -0.01045 -0.00113 0.00429 96 4YZ -0.00004 -0.00061 0.00295 0.00116 0.00268 97 10 H 1S -0.00012 0.01414 -0.01661 0.01901 0.07070 98 2S -0.00109 -0.00286 0.00872 0.00448 0.01233 99 11 H 1S -0.00002 0.00121 -0.00189 0.03653 -0.00418 100 2S -0.00007 0.00234 -0.00498 0.00554 -0.00044 101 12 H 1S 0.00002 0.00121 0.00189 0.03653 -0.00411 102 2S 0.00007 0.00234 0.00498 0.00555 -0.00042 103 13 C 1S -0.00016 -0.00085 0.00031 -0.08456 0.01854 104 2S 0.00020 0.00333 -0.00361 0.15920 -0.03376 105 2PX 0.00003 0.00156 -0.00103 0.02866 0.00376 106 2PY -0.00003 0.00053 0.00066 0.02143 -0.00549 107 2PZ 0.00010 0.00008 0.00029 0.02453 -0.01103 108 3S -0.00046 -0.00489 0.01870 0.11171 -0.03626 109 3PX 0.00002 -0.00447 0.01015 0.00109 -0.00069 110 3PY -0.00024 0.00011 0.00684 0.00453 0.00011 111 3PZ -0.00046 -0.00050 0.00077 0.00214 -0.00312 112 4XX 0.00004 0.00015 -0.00007 -0.00066 0.00097 113 4YY 0.00005 0.00036 -0.00005 0.00163 -0.00026 114 4ZZ 0.00005 0.00028 -0.00026 -0.00070 0.00011 115 4XY 0.00000 0.00014 0.00025 -0.00002 0.00013 116 4XZ -0.00004 -0.00009 0.00021 0.00268 -0.00094 117 4YZ -0.00006 -0.00006 0.00010 -0.00012 -0.00003 118 14 H 1S -0.00001 0.00104 -0.00151 0.03859 -0.00543 119 2S -0.00028 -0.00005 0.00018 0.00532 0.00194 120 15 H 1S 0.00008 0.00019 -0.00012 0.03911 -0.01256 121 2S 0.00012 -0.00148 0.00272 0.00370 -0.00261 122 16 C 1S 0.00016 -0.00085 -0.00031 -0.08456 0.01846 123 2S -0.00020 0.00333 0.00361 0.15921 -0.03360 124 2PX -0.00003 0.00156 0.00103 0.02864 0.00381 125 2PY -0.00003 -0.00054 0.00066 -0.02141 0.00555 126 2PZ -0.00010 0.00008 -0.00029 0.02456 -0.01102 127 3S 0.00046 -0.00492 -0.01867 0.11168 -0.03617 128 3PX -0.00002 -0.00450 -0.01014 0.00108 -0.00072 129 3PY -0.00024 -0.00009 0.00685 -0.00452 -0.00008 130 3PZ 0.00046 -0.00050 -0.00079 0.00214 -0.00311 131 4XX -0.00004 0.00015 0.00007 -0.00066 0.00098 132 4YY -0.00005 0.00036 0.00005 0.00163 -0.00027 133 4ZZ -0.00005 0.00028 0.00025 -0.00070 0.00011 134 4XY 0.00000 -0.00014 0.00025 0.00002 -0.00013 135 4XZ 0.00004 -0.00009 -0.00021 0.00268 -0.00093 136 4YZ -0.00006 0.00006 0.00010 0.00012 0.00003 137 17 H 1S 0.00001 0.00104 0.00151 0.03861 -0.00536 138 2S 0.00028 -0.00006 -0.00019 0.00533 0.00196 139 18 H 1S -0.00008 0.00019 0.00012 0.03911 -0.01251 140 2S -0.00012 -0.00149 -0.00271 0.00370 -0.00262 141 19 O 1S -0.00001 -0.13133 -0.15221 0.01324 0.01694 142 2S 0.00002 0.28359 0.33344 -0.02972 -0.03937 143 2PX 0.00008 -0.02315 -0.03145 -0.02311 -0.11898 144 2PY 0.00004 -0.08284 -0.05773 0.01071 0.03236 145 2PZ -0.00006 -0.00803 -0.01352 -0.01013 -0.09005 146 3S -0.00095 0.29342 0.36298 -0.03455 -0.04636 147 3PX 0.00027 -0.00978 -0.02498 -0.01004 -0.05462 148 3PY 0.00017 -0.05276 -0.03707 0.00573 0.01505 149 3PZ 0.00034 -0.00261 -0.01086 -0.00491 -0.04232 150 4XX -0.00012 -0.00076 0.00101 0.00171 0.00426 151 4YY -0.00008 0.00683 -0.00058 -0.00120 -0.00546 152 4ZZ -0.00006 -0.00564 -0.00501 0.00069 0.00082 153 4XY -0.00002 0.00024 0.00189 0.00235 0.01130 154 4XZ -0.00001 0.00739 0.00790 0.00014 0.00349 155 4YZ -0.00004 -0.00179 -0.00030 0.00131 0.00885 156 20 O 1S 0.00001 -0.13134 0.15220 0.01324 0.01694 157 2S -0.00002 0.28363 -0.33342 -0.02971 -0.03935 158 2PX -0.00008 -0.02314 0.03144 -0.02311 -0.11897 159 2PY 0.00004 0.08286 -0.05774 -0.01070 -0.03223 160 2PZ 0.00006 -0.00796 0.01347 -0.01013 -0.09007 161 3S 0.00096 0.29345 -0.36294 -0.03457 -0.04635 162 3PX -0.00027 -0.00976 0.02497 -0.01004 -0.05462 163 3PY 0.00018 0.05277 -0.03708 -0.00573 -0.01499 164 3PZ -0.00034 -0.00256 0.01083 -0.00491 -0.04233 165 4XX 0.00012 -0.00076 -0.00101 0.00171 0.00425 166 4YY 0.00008 0.00683 0.00058 -0.00119 -0.00544 167 4ZZ 0.00006 -0.00564 0.00500 0.00069 0.00081 168 4XY -0.00002 -0.00024 0.00190 -0.00235 -0.01130 169 4XZ 0.00001 0.00739 -0.00789 0.00013 0.00348 170 4YZ -0.00004 0.00180 -0.00031 -0.00131 -0.00886 171 21 C 1S 0.00000 -0.07988 -0.00001 0.02196 0.11111 172 2S 0.00000 0.15525 0.00002 -0.04500 -0.23244 173 2PX 0.00000 -0.06174 0.00002 0.00341 -0.00632 174 2PY -0.00006 0.00003 0.11870 -0.00001 -0.00001 175 2PZ 0.00000 -0.05193 0.00005 0.00897 -0.00002 176 3S 0.00000 0.02989 0.00000 -0.02629 -0.16734 177 3PX 0.00000 0.01000 0.00000 -0.00120 -0.00993 178 3PY 0.00001 0.00000 0.00758 0.00000 0.00001 179 3PZ 0.00000 0.01081 0.00000 0.00016 -0.00722 180 4XX 0.00000 0.00037 -0.00001 0.00139 0.00445 181 4YY 0.00000 0.00682 0.00002 -0.00146 -0.00267 182 4ZZ 0.00000 -0.00282 -0.00001 0.00069 0.00304 183 4XY 0.00001 0.00000 -0.01747 0.00000 0.00000 184 4XZ 0.00000 0.00829 -0.00001 -0.00053 0.00389 185 4YZ -0.00004 0.00000 -0.01517 0.00000 0.00000 186 22 H 1S 0.00000 0.02561 0.00000 -0.01233 -0.07354 187 2S 0.00000 0.00167 0.00000 -0.00222 -0.01577 188 23 H 1S 0.00000 0.02596 0.00000 -0.00897 -0.07148 189 2S 0.00000 -0.00140 0.00000 -0.00066 -0.01503 16 17 18 19 20 O O O O O Eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60825 -0.60505 1 1 C 1S 0.10552 -0.06173 0.01038 -0.04834 0.06786 2 2S -0.20459 0.12337 -0.01954 0.09731 -0.13902 3 2PX -0.01066 -0.01774 0.00486 -0.00427 -0.01022 4 2PY 0.04990 0.07447 0.00350 0.06166 -0.08805 5 2PZ 0.00653 -0.05554 -0.00772 -0.01197 0.01803 6 3S -0.15028 0.07046 -0.02029 0.07907 -0.10245 7 3PX -0.00682 0.00372 0.00245 0.00675 -0.01056 8 3PY 0.00508 0.02470 -0.00037 0.01365 -0.03382 9 3PZ -0.00492 0.00771 -0.00078 0.00898 -0.01492 10 4XX 0.00941 -0.00361 0.00080 -0.00266 0.00419 11 4YY -0.00471 -0.00601 -0.00045 -0.00455 0.00607 12 4ZZ 0.00313 0.00503 0.00098 0.00131 -0.00267 13 4XY -0.00103 -0.00110 -0.00051 0.00034 -0.00195 14 4XZ -0.00326 0.00521 -0.00099 0.00350 -0.00318 15 4YZ -0.00165 -0.00482 0.00013 0.00011 0.00027 16 2 C 1S 0.01103 -0.12390 -0.00151 -0.02187 0.01566 17 2S -0.02082 0.23967 0.00193 0.04639 -0.03169 18 2PX -0.06235 -0.01538 0.01292 0.01097 -0.10246 19 2PY 0.01191 -0.00631 -0.00308 -0.00903 0.00167 20 2PZ -0.08718 0.01706 -0.01473 0.08088 -0.11920 21 3S -0.02212 0.20593 0.00959 0.03969 -0.03916 22 3PX -0.00925 -0.00467 -0.00045 0.00246 -0.02570 23 3PY 0.00872 -0.00102 -0.00442 0.00063 0.00180 24 3PZ -0.01459 -0.00513 -0.00540 0.03030 -0.02558 25 4XX 0.00529 -0.00573 -0.00118 -0.00421 0.00583 26 4YY -0.00060 -0.00086 0.00025 0.00047 -0.00066 27 4ZZ -0.00216 -0.00183 0.00006 0.00127 -0.00270 28 4XY 0.00503 0.00279 -0.00153 -0.00078 0.00342 29 4XZ 0.00190 0.00629 -0.00127 0.00257 0.00356 30 4YZ 0.00747 -0.00263 0.00131 -0.00315 0.00504 31 3 C 1S 0.01105 0.12388 -0.00155 0.02190 -0.01562 32 2S -0.02087 -0.23963 0.00202 -0.04644 0.03161 33 2PX -0.06236 0.01539 0.01295 -0.01100 0.10252 34 2PY -0.01195 -0.00631 0.00308 -0.00902 0.00175 35 2PZ -0.08715 -0.01703 -0.01463 -0.08086 0.11915 36 3S -0.02215 -0.20589 0.00968 -0.03974 0.03908 37 3PX -0.00924 0.00468 -0.00046 -0.00248 0.02570 38 3PY -0.00872 -0.00102 0.00441 0.00064 0.00183 39 3PZ -0.01459 0.00514 -0.00536 -0.03030 0.02558 40 4XX 0.00530 0.00572 -0.00119 0.00421 -0.00584 41 4YY -0.00061 0.00087 0.00025 -0.00047 0.00066 42 4ZZ -0.00216 0.00184 0.00006 -0.00126 0.00270 43 4XY -0.00503 0.00279 0.00153 -0.00078 0.00342 44 4XZ 0.00190 -0.00629 -0.00127 -0.00257 -0.00356 45 4YZ -0.00747 -0.00263 -0.00131 -0.00315 0.00504 46 4 C 1S 0.10553 0.06167 0.01030 0.04833 -0.06791 47 2S -0.20461 -0.12327 -0.01939 -0.09727 0.13911 48 2PX -0.01063 0.01773 0.00487 0.00425 0.01029 49 2PY -0.04989 0.07451 -0.00359 0.06171 -0.08799 50 2PZ 0.00655 0.05551 -0.00775 0.01198 -0.01795 51 3S -0.15031 -0.07040 -0.02017 -0.07903 0.10253 52 3PX -0.00682 -0.00372 0.00247 -0.00676 0.01060 53 3PY -0.00508 0.02471 0.00036 0.01365 -0.03380 54 3PZ -0.00492 -0.00771 -0.00077 -0.00898 0.01495 55 4XX 0.00941 0.00361 0.00080 0.00266 -0.00419 56 4YY -0.00471 0.00601 -0.00045 0.00455 -0.00607 57 4ZZ 0.00314 -0.00503 0.00098 -0.00131 0.00267 58 4XY 0.00103 -0.00111 0.00051 0.00034 -0.00195 59 4XZ -0.00326 -0.00521 -0.00098 -0.00350 0.00318 60 4YZ 0.00165 -0.00482 -0.00013 0.00011 0.00027 61 5 H 1S -0.05940 0.03579 -0.00814 0.04640 -0.06825 62 2S -0.01145 0.00167 -0.00220 0.01679 -0.02101 63 6 H 1S -0.05941 -0.03576 -0.00808 -0.04639 0.06830 64 2S -0.01144 -0.00166 -0.00217 -0.01679 0.02103 65 7 C 1S 0.00790 -0.01801 -0.06630 0.09264 0.03801 66 2S -0.01554 0.03188 0.13478 -0.19105 -0.07578 67 2PX -0.00462 -0.01893 -0.09373 -0.01231 -0.00846 68 2PY 0.00595 0.02246 -0.14818 -0.12994 -0.05235 69 2PZ -0.00979 0.00174 -0.06808 0.03331 0.00094 70 3S -0.01422 0.05249 0.12273 -0.18527 -0.09451 71 3PX -0.00316 -0.00484 -0.02770 0.01284 -0.00878 72 3PY 0.00037 -0.00636 -0.02744 -0.02764 -0.00641 73 3PZ -0.00366 0.01075 -0.01669 0.01606 -0.00815 74 4XX 0.00174 -0.00071 -0.01365 0.00237 0.00167 75 4YY -0.00035 -0.00132 0.00687 0.00489 0.00206 76 4ZZ -0.00055 -0.00017 -0.00461 0.00201 -0.00029 77 4XY -0.00026 -0.00183 -0.00813 -0.00165 -0.00135 78 4XZ 0.00014 -0.00091 -0.00555 -0.00670 -0.00253 79 4YZ 0.00008 -0.00053 -0.00645 0.00632 0.00122 80 8 H 1S 0.00052 0.02203 0.04586 -0.12534 -0.04353 81 2S 0.00314 0.01246 0.01229 -0.05470 -0.01751 82 9 C 1S 0.00789 0.01813 -0.06629 -0.09267 -0.03796 83 2S -0.01553 -0.03212 0.13477 0.19112 0.07568 84 2PX -0.00463 0.01888 -0.09370 0.01217 0.00845 85 2PY -0.00595 0.02240 0.14828 -0.12990 -0.05244 86 2PZ -0.00979 -0.00172 -0.06796 -0.03341 -0.00094 87 3S -0.01422 -0.05267 0.12273 0.18533 0.09443 88 3PX -0.00314 0.00482 -0.02769 -0.01287 0.00876 89 3PY -0.00036 -0.00636 0.02746 -0.02762 -0.00642 90 3PZ -0.00364 -0.01075 -0.01664 -0.01607 0.00815 91 4XX 0.00174 0.00072 -0.01365 -0.00237 -0.00167 92 4YY -0.00035 0.00131 0.00685 -0.00489 -0.00207 93 4ZZ -0.00055 0.00018 -0.00460 -0.00201 0.00029 94 4XY 0.00026 -0.00183 0.00814 -0.00165 -0.00136 95 4XZ 0.00014 0.00090 -0.00553 0.00671 0.00253 96 4YZ -0.00008 -0.00053 0.00646 0.00631 0.00121 97 10 H 1S 0.00053 -0.02211 0.04586 0.12538 0.04350 98 2S 0.00316 -0.01248 0.01229 0.05472 0.01750 99 11 H 1S -0.00343 -0.07739 0.00101 -0.00902 0.01356 100 2S -0.00311 -0.01772 -0.00198 -0.00004 0.00604 101 12 H 1S -0.00342 0.07741 0.00098 0.00899 -0.01360 102 2S -0.00311 0.01773 -0.00198 0.00002 -0.00605 103 13 C 1S -0.11107 0.06733 0.01411 -0.02067 0.09666 104 2S 0.21365 -0.13047 -0.02737 0.04322 -0.19504 105 2PX -0.01410 -0.03466 0.02024 0.00098 0.01593 106 2PY 0.04117 0.06598 -0.00621 -0.02153 0.09906 107 2PZ -0.01704 -0.02930 -0.00554 -0.01893 0.01426 108 3S 0.18812 -0.10652 -0.03261 0.03235 -0.19517 109 3PX -0.00266 -0.00148 0.00843 -0.00199 0.00848 110 3PY 0.00643 0.01460 0.00035 -0.00743 0.04105 111 3PZ -0.00656 -0.00423 -0.00398 -0.00844 0.01198 112 4XX -0.00342 -0.00307 0.00112 0.00028 -0.00158 113 4YY 0.00372 0.00773 -0.00071 -0.00243 0.01100 114 4ZZ -0.00246 -0.00273 -0.00004 0.00013 -0.00307 115 4XY 0.00109 0.00285 -0.00008 0.00008 -0.00197 116 4XZ -0.00290 -0.00353 0.00017 -0.00192 0.00318 117 4YZ 0.00099 0.00233 -0.00004 0.00167 -0.00180 118 14 H 1S 0.07051 -0.04261 -0.00511 0.02944 -0.09341 119 2S 0.01618 -0.01033 0.00160 0.01503 -0.03360 120 15 H 1S 0.06641 -0.04251 -0.01693 0.01539 -0.09009 121 2S 0.01590 -0.00793 -0.00463 0.00614 -0.03389 122 16 C 1S -0.11110 -0.06731 0.01408 0.02068 -0.09667 123 2S 0.21370 0.13043 -0.02729 -0.04322 0.19506 124 2PX -0.01411 0.03465 0.02025 -0.00100 -0.01590 125 2PY -0.04116 0.06601 0.00624 -0.02157 0.09904 126 2PZ -0.01699 0.02928 -0.00558 0.01893 -0.01443 127 3S 0.18819 0.10650 -0.03255 -0.03237 0.19521 128 3PX -0.00266 0.00148 0.00843 0.00199 -0.00845 129 3PY -0.00644 0.01460 -0.00034 -0.00744 0.04104 130 3PZ -0.00655 0.00422 -0.00397 0.00844 -0.01205 131 4XX -0.00341 0.00307 0.00112 -0.00029 0.00158 132 4YY 0.00371 -0.00773 -0.00072 0.00243 -0.01100 133 4ZZ -0.00247 0.00273 -0.00004 -0.00013 0.00307 134 4XY -0.00109 0.00285 0.00008 0.00008 -0.00198 135 4XZ -0.00290 0.00353 0.00016 0.00192 -0.00318 136 4YZ -0.00099 0.00235 0.00004 0.00167 -0.00178 137 17 H 1S 0.07053 0.04259 -0.00505 -0.02944 0.09343 138 2S 0.01619 0.01032 0.00165 -0.01503 0.03360 139 18 H 1S 0.06643 0.04251 -0.01690 -0.01541 0.09011 140 2S 0.01590 0.00793 -0.00462 -0.00614 0.03391 141 19 O 1S -0.00351 0.01161 0.07012 -0.02666 -0.01419 142 2S 0.00732 -0.02483 -0.16309 0.06190 0.03058 143 2PX 0.01771 -0.02069 0.08182 0.16440 0.08267 144 2PY -0.00471 0.00887 -0.08448 -0.04599 -0.02263 145 2PZ 0.00462 -0.00717 0.06410 0.13008 0.05200 146 3S 0.01260 -0.03960 -0.21686 0.08246 0.05557 147 3PX 0.00719 -0.00630 0.03375 0.07821 0.03600 148 3PY -0.00314 0.00632 -0.04635 -0.02008 -0.01265 149 3PZ 0.00075 -0.00305 0.02669 0.06358 0.02149 150 4XX -0.00091 0.00178 -0.00005 -0.00572 -0.00338 151 4YY 0.00045 0.00016 0.00991 0.00313 0.00074 152 4ZZ -0.00048 0.00122 0.00072 -0.00229 -0.00165 153 4XY -0.00150 0.00062 -0.00257 -0.00659 -0.00301 154 4XZ 0.00034 0.00008 0.00063 -0.00469 -0.00111 155 4YZ -0.00050 0.00043 -0.00298 -0.00546 -0.00215 156 20 O 1S -0.00350 -0.01161 0.07011 0.02669 0.01414 157 2S 0.00731 0.02484 -0.16308 -0.06196 -0.03049 158 2PX 0.01770 0.02085 0.08187 -0.16441 -0.08273 159 2PY 0.00470 0.00891 0.08439 -0.04579 -0.02261 160 2PZ 0.00463 0.00730 0.06419 -0.13008 -0.05202 161 3S 0.01259 0.03963 -0.21686 -0.08256 -0.05542 162 3PX 0.00719 0.00638 0.03377 -0.07821 -0.03603 163 3PY 0.00314 0.00634 0.04631 -0.01999 -0.01266 164 3PZ 0.00076 0.00311 0.02674 -0.06357 -0.02151 165 4XX -0.00090 -0.00178 -0.00005 0.00572 0.00338 166 4YY 0.00045 -0.00016 0.00991 -0.00311 -0.00074 167 4ZZ -0.00048 -0.00122 0.00072 0.00228 0.00165 168 4XY 0.00150 0.00063 0.00257 -0.00660 -0.00301 169 4XZ 0.00034 -0.00008 0.00063 0.00469 0.00111 170 4YZ 0.00050 0.00044 0.00299 -0.00547 -0.00215 171 21 C 1S -0.01312 -0.00008 -0.12951 -0.00002 0.00004 172 2S 0.02706 0.00016 0.27384 0.00005 -0.00008 173 2PX 0.00470 0.00001 0.06926 0.00005 -0.00002 174 2PY 0.00001 -0.02459 -0.00005 0.17887 0.08489 175 2PZ -0.00583 -0.00001 0.05821 0.00009 0.00003 176 3S 0.02162 0.00012 0.25666 0.00005 -0.00008 177 3PX 0.00237 0.00001 0.02510 0.00002 -0.00001 178 3PY 0.00000 -0.00365 -0.00002 0.04772 0.02289 179 3PZ -0.00029 0.00000 0.02434 0.00003 0.00000 180 4XX -0.00119 0.00000 0.00102 0.00000 0.00000 181 4YY 0.00044 0.00000 -0.01351 0.00001 0.00001 182 4ZZ -0.00045 0.00000 0.00234 -0.00001 -0.00001 183 4XY 0.00000 0.00194 0.00000 -0.01221 -0.00529 184 4XZ 0.00005 0.00000 -0.00743 -0.00001 0.00000 185 4YZ 0.00000 0.00245 -0.00001 -0.01122 -0.00584 186 22 H 1S 0.01049 0.00005 0.12089 0.00002 -0.00005 187 2S 0.00247 0.00001 0.03936 0.00001 -0.00002 188 23 H 1S 0.00416 0.00005 0.11929 0.00002 -0.00002 189 2S -0.00162 0.00001 0.03569 0.00001 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58894 -0.52806 -0.50100 -0.49187 -0.47367 1 1 C 1S 0.05799 -0.01554 0.00273 0.00826 -0.06581 2 2S -0.11659 0.03214 -0.00934 -0.01910 0.13533 3 2PX -0.04265 0.03773 0.08452 -0.03655 0.03245 4 2PY 0.12817 -0.00386 0.06803 -0.10162 0.07792 5 2PZ -0.11158 0.08342 0.09296 -0.11876 0.07788 6 3S -0.10281 0.03804 0.01266 -0.02409 0.13959 7 3PX -0.01500 0.00979 0.03362 -0.00616 0.01811 8 3PY 0.02922 0.00216 0.01823 -0.03164 0.02317 9 3PZ -0.03504 0.02527 0.02075 -0.04225 0.04097 10 4XX 0.00365 -0.00094 0.00181 -0.00033 -0.00195 11 4YY -0.00373 0.00210 0.00036 -0.00249 -0.00851 12 4ZZ 0.00651 -0.00110 0.00105 -0.00068 0.00107 13 4XY -0.00237 0.00095 -0.00052 -0.00023 0.00446 14 4XZ -0.00101 0.00124 -0.00110 -0.00297 0.00543 15 4YZ -0.00628 0.00032 -0.00072 0.00208 0.01039 16 2 C 1S -0.10084 0.01477 0.00148 0.01449 0.05958 17 2S 0.20307 -0.03032 0.00005 -0.03197 -0.12316 18 2PX 0.00692 0.01880 0.04346 0.00770 -0.01695 19 2PY 0.07469 0.05320 0.11730 -0.15962 -0.11550 20 2PZ -0.01076 -0.02551 -0.03136 -0.01354 0.08134 21 3S 0.19215 -0.03255 -0.01024 -0.03564 -0.13626 22 3PX 0.00493 0.01289 0.01390 0.00790 -0.00490 23 3PY 0.03144 0.02556 0.05356 -0.06694 -0.04921 24 3PZ -0.01441 -0.01071 -0.00862 -0.00703 0.04448 25 4XX -0.00773 0.00093 0.00263 0.00158 0.00704 26 4YY 0.00375 -0.00044 0.00159 -0.00183 -0.01073 27 4ZZ -0.00788 0.00349 0.00127 -0.00033 0.01049 28 4XY 0.00199 0.00023 -0.00135 -0.00079 -0.00222 29 4XZ -0.00064 -0.00133 0.00071 -0.00196 0.00449 30 4YZ -0.00010 0.00026 0.00222 -0.00023 -0.00051 31 3 C 1S -0.10084 0.01475 0.00148 0.01448 -0.05960 32 2S 0.20308 -0.03029 0.00007 -0.03195 0.12320 33 2PX 0.00699 0.01877 0.04349 0.00762 0.01714 34 2PY -0.07469 -0.05320 -0.11737 0.15954 -0.11550 35 2PZ -0.01073 -0.02554 -0.03145 -0.01361 -0.08151 36 3S 0.19216 -0.03249 -0.01024 -0.03562 0.13634 37 3PX 0.00495 0.01288 0.01391 0.00788 0.00497 38 3PY -0.03144 -0.02554 -0.05360 0.06691 -0.04919 39 3PZ -0.01441 -0.01072 -0.00866 -0.00708 -0.04453 40 4XX -0.00773 0.00093 0.00263 0.00157 -0.00707 41 4YY 0.00375 -0.00044 0.00160 -0.00182 0.01073 42 4ZZ -0.00788 0.00349 0.00126 -0.00034 -0.01048 43 4XY -0.00200 -0.00023 0.00135 0.00080 -0.00222 44 4XZ -0.00064 -0.00133 0.00071 -0.00196 -0.00448 45 4YZ 0.00011 -0.00026 -0.00222 0.00023 -0.00052 46 4 C 1S 0.05797 -0.01553 0.00276 0.00829 0.06579 47 2S -0.11655 0.03212 -0.00942 -0.01916 -0.13528 48 2PX -0.04261 0.03773 0.08458 -0.03661 -0.03241 49 2PY -0.12824 0.00391 -0.06793 0.10161 0.07797 50 2PZ -0.11156 0.08340 0.09299 -0.11878 -0.07790 51 3S -0.10280 0.03797 0.01266 -0.02415 -0.13956 52 3PX -0.01499 0.00978 0.03364 -0.00618 -0.01808 53 3PY -0.02926 -0.00216 -0.01819 0.03162 0.02317 54 3PZ -0.03502 0.02529 0.02071 -0.04228 -0.04096 55 4XX 0.00365 -0.00094 0.00181 -0.00033 0.00193 56 4YY -0.00373 0.00210 0.00037 -0.00248 0.00852 57 4ZZ 0.00651 -0.00110 0.00105 -0.00068 -0.00107 58 4XY 0.00238 -0.00095 0.00052 0.00023 0.00445 59 4XZ -0.00101 0.00124 -0.00110 -0.00297 -0.00544 60 4YZ 0.00628 -0.00032 0.00072 -0.00208 0.01038 61 5 H 1S -0.06372 0.05189 0.06978 -0.08861 0.12725 62 2S -0.02603 0.03155 0.05311 -0.05634 0.07666 63 6 H 1S -0.06371 0.05187 0.06976 -0.08865 -0.12724 64 2S -0.02603 0.03154 0.05312 -0.05635 -0.07668 65 7 C 1S 0.01425 -0.00752 -0.00058 0.00062 0.00022 66 2S -0.03229 0.01495 0.00057 -0.00254 0.00234 67 2PX -0.03177 -0.06633 -0.01485 -0.06680 0.07004 68 2PY 0.06708 0.21356 -0.00510 0.09029 -0.00512 69 2PZ 0.01060 -0.13985 0.08135 0.02605 0.03215 70 3S -0.01600 0.03247 0.00187 0.00830 -0.00586 71 3PX -0.00836 -0.01844 -0.01653 -0.02940 0.02364 72 3PY 0.02031 0.06542 0.00047 0.02696 -0.00684 73 3PZ 0.00770 -0.04778 0.03631 0.01625 0.00014 74 4XX 0.00221 -0.00162 -0.00422 -0.00330 0.00271 75 4YY -0.00129 0.00172 -0.00025 -0.00057 -0.00207 76 4ZZ 0.00221 0.00368 0.00423 0.00578 -0.00114 77 4XY 0.00076 0.00428 -0.00020 0.00603 0.00763 78 4XZ -0.00176 -0.00082 0.00353 0.00041 0.00402 79 4YZ 0.00104 -0.00032 0.00054 -0.00056 0.00346 80 8 H 1S 0.01064 0.13663 -0.02291 0.02959 -0.03262 81 2S 0.00679 0.08714 -0.01010 0.01979 -0.02621 82 9 C 1S 0.01422 -0.00751 -0.00057 0.00062 -0.00017 83 2S -0.03223 0.01494 0.00055 -0.00256 -0.00248 84 2PX -0.03176 -0.06649 -0.01486 -0.06696 -0.07018 85 2PY -0.06712 -0.21343 0.00505 -0.09030 -0.00486 86 2PZ 0.01056 -0.13999 0.08133 0.02590 -0.03204 87 3S -0.01590 0.03241 0.00186 0.00830 0.00571 88 3PX -0.00834 -0.01847 -0.01650 -0.02945 -0.02371 89 3PY -0.02032 -0.06538 -0.00049 -0.02696 -0.00674 90 3PZ 0.00771 -0.04782 0.03633 0.01619 -0.00010 91 4XX 0.00221 -0.00162 -0.00422 -0.00331 -0.00269 92 4YY -0.00129 0.00173 -0.00025 -0.00056 0.00205 93 4ZZ 0.00221 0.00367 0.00424 0.00578 0.00114 94 4XY -0.00077 -0.00427 0.00020 -0.00601 0.00764 95 4XZ -0.00176 -0.00082 0.00353 0.00041 -0.00402 96 4YZ -0.00105 0.00032 -0.00054 0.00056 0.00346 97 10 H 1S 0.01068 0.13664 -0.02289 0.02968 0.03251 98 2S 0.00680 0.08716 -0.01006 0.01985 0.02616 99 11 H 1S 0.11535 0.01769 0.06371 -0.09371 0.12923 100 2S 0.04954 0.01346 0.03828 -0.05351 0.07946 101 12 H 1S 0.11534 0.01768 0.06365 -0.09377 -0.12918 102 2S 0.04954 0.01344 0.03825 -0.05357 -0.07944 103 13 C 1S 0.04079 -0.00133 -0.00372 0.00095 0.04752 104 2S -0.08218 0.00166 0.00772 -0.00126 -0.09588 105 2PX 0.08681 -0.01023 -0.03344 0.07375 0.09926 106 2PY -0.08144 -0.01680 -0.04455 0.08224 0.03689 107 2PZ 0.06085 -0.06230 -0.08607 0.03148 0.04167 108 3S -0.08334 0.00640 0.01513 -0.00533 -0.13170 109 3PX 0.02814 0.00113 -0.01187 0.02914 0.04136 110 3PY -0.02395 -0.00563 -0.01906 0.03287 0.01690 111 3PZ 0.02051 -0.01965 -0.03450 0.01355 0.01824 112 4XX 0.00420 -0.00095 -0.00010 -0.00091 -0.00008 113 4YY -0.00234 0.00000 0.00068 -0.00016 0.00788 114 4ZZ 0.00095 0.00153 0.00224 -0.00222 -0.00397 115 4XY -0.00386 -0.00091 -0.00170 0.00254 -0.00888 116 4XZ 0.00644 -0.00252 -0.00334 0.00360 0.00540 117 4YZ -0.00308 0.00006 -0.00063 0.00210 -0.00431 118 14 H 1S -0.04239 0.03727 0.05313 -0.02915 -0.06860 119 2S -0.01980 0.03027 0.03425 -0.01948 -0.03770 120 15 H 1S -0.04408 -0.00260 0.01108 -0.04430 -0.08923 121 2S -0.02029 0.00024 0.00755 -0.03147 -0.05339 122 16 C 1S 0.04077 -0.00132 -0.00371 0.00093 -0.04751 123 2S -0.08214 0.00165 0.00772 -0.00122 0.09586 124 2PX 0.08679 -0.01022 -0.03344 0.07373 -0.09866 125 2PY 0.08150 0.01673 0.04446 -0.08222 0.03682 126 2PZ 0.06083 -0.06233 -0.08607 0.03152 -0.04243 127 3S -0.08328 0.00637 0.01513 -0.00527 0.13167 128 3PX 0.02813 0.00112 -0.01190 0.02914 -0.04110 129 3PY 0.02397 0.00561 0.01903 -0.03287 0.01686 130 3PZ 0.02050 -0.01963 -0.03447 0.01355 -0.01858 131 4XX 0.00419 -0.00094 -0.00010 -0.00092 0.00006 132 4YY -0.00233 0.00000 0.00068 -0.00016 -0.00788 133 4ZZ 0.00096 0.00153 0.00223 -0.00220 0.00399 134 4XY 0.00386 0.00090 0.00169 -0.00253 -0.00888 135 4XZ 0.00644 -0.00252 -0.00335 0.00360 -0.00538 136 4YZ 0.00309 -0.00006 0.00064 -0.00211 -0.00430 137 17 H 1S -0.04236 0.03727 0.05308 -0.02905 0.06890 138 2S -0.01979 0.03030 0.03421 -0.01943 0.03792 139 18 H 1S -0.04407 -0.00257 0.01115 -0.04434 0.08884 140 2S -0.02028 0.00025 0.00758 -0.03148 0.05313 141 19 O 1S -0.00910 -0.02369 0.00789 -0.01537 -0.00296 142 2S 0.02234 0.05358 -0.01825 0.03493 0.00590 143 2PX 0.00504 0.03452 -0.12105 -0.07588 -0.08946 144 2PY 0.03235 0.16774 -0.00889 0.10482 0.01368 145 2PZ 0.01351 -0.03766 0.12108 0.08963 -0.07401 146 3S 0.02508 0.08001 -0.02703 0.05574 0.01809 147 3PX 0.00600 0.02334 -0.06988 -0.04068 -0.04824 148 3PY 0.01910 0.09918 -0.00623 0.06275 0.00503 149 3PZ 0.00842 -0.01771 0.07181 0.05364 -0.03806 150 4XX 0.00178 0.00587 0.00009 0.00377 0.00002 151 4YY -0.00223 -0.01438 0.00050 -0.00898 -0.00143 152 4ZZ 0.00080 0.00654 0.00040 0.00319 -0.00047 153 4XY -0.00266 -0.01006 0.00846 0.00178 0.00391 154 4XZ -0.00017 0.00429 -0.00159 0.00084 0.00042 155 4YZ -0.00191 -0.00205 -0.00854 -0.00892 0.00300 156 20 O 1S -0.00908 -0.02370 0.00789 -0.01536 0.00294 157 2S 0.02231 0.05359 -0.01826 0.03493 -0.00587 158 2PX 0.00492 0.03448 -0.12099 -0.07573 0.08976 159 2PY -0.03240 -0.16772 0.00884 -0.10484 0.01377 160 2PZ 0.01344 -0.03775 0.12113 0.08967 0.07406 161 3S 0.02501 0.08001 -0.02706 0.05573 -0.01800 162 3PX 0.00595 0.02332 -0.06984 -0.04061 0.04839 163 3PY -0.01913 -0.09917 0.00619 -0.06277 0.00508 164 3PZ 0.00839 -0.01777 0.07184 0.05365 0.03807 165 4XX 0.00179 0.00588 0.00008 0.00377 -0.00003 166 4YY -0.00224 -0.01439 0.00050 -0.00899 0.00144 167 4ZZ 0.00080 0.00654 0.00042 0.00321 0.00046 168 4XY 0.00265 0.01005 -0.00846 -0.00178 0.00392 169 4XZ -0.00017 0.00430 -0.00159 0.00085 -0.00043 170 4YZ 0.00191 0.00203 0.00855 0.00892 0.00299 171 21 C 1S -0.00275 -0.01372 -0.00418 -0.00270 0.00002 172 2S 0.00690 0.03057 0.00819 0.00536 -0.00005 173 2PX 0.01751 0.17234 -0.18737 -0.05815 -0.00001 174 2PY 0.00005 -0.00008 -0.00009 -0.00018 -0.09383 175 2PZ 0.00907 0.06481 0.23434 0.22779 -0.00039 176 3S 0.00803 0.04199 0.00935 0.01716 -0.00005 177 3PX 0.00771 0.06177 -0.07729 -0.02625 0.00000 178 3PY 0.00001 -0.00002 -0.00004 -0.00007 -0.03687 179 3PZ 0.00498 0.01472 0.09328 0.09506 -0.00015 180 4XX -0.00102 -0.00251 -0.00391 -0.00495 0.00000 181 4YY 0.00124 -0.00233 -0.00261 -0.00088 0.00001 182 4ZZ -0.00087 0.00139 0.00632 0.00483 -0.00001 183 4XY 0.00000 0.00001 0.00000 0.00001 0.00378 184 4XZ -0.00201 -0.01309 0.00081 -0.00638 0.00001 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00385 186 22 H 1S 0.00834 0.08406 -0.12201 -0.06048 0.00003 187 2S 0.00400 0.05243 -0.07690 -0.03503 0.00002 188 23 H 1S 0.00218 0.03447 0.13878 0.12178 -0.00022 189 2S -0.00303 0.03205 0.08834 0.07178 -0.00016 26 27 28 29 30 O O O O O Eigenvalues -- -0.45584 -0.44310 -0.42537 -0.41045 -0.39915 1 1 C 1S -0.00342 0.02460 -0.00013 -0.00463 0.00840 2 2S 0.00887 -0.05096 0.00161 0.00877 -0.02265 3 2PX 0.03957 -0.03560 0.02031 -0.01753 0.09645 4 2PY -0.05647 -0.03070 0.03457 0.17672 0.01496 5 2PZ 0.01210 -0.05807 -0.07115 -0.16068 0.17347 6 3S 0.00550 -0.07285 -0.00363 0.01651 -0.03050 7 3PX 0.01873 -0.00450 0.01334 -0.00175 0.02873 8 3PY -0.01495 -0.01736 0.01333 0.06446 0.03421 9 3PZ 0.00462 -0.00738 -0.02524 -0.06297 0.02983 10 4XX -0.00234 0.00114 -0.00161 -0.00236 -0.00042 11 4YY 0.00100 0.00237 -0.00054 -0.00271 0.00840 12 4ZZ 0.00089 -0.00139 0.00171 0.00324 -0.00303 13 4XY -0.00019 -0.00362 -0.00085 -0.00053 0.00672 14 4XZ -0.00187 -0.00209 -0.00281 -0.00193 -0.00159 15 4YZ 0.00149 -0.00592 -0.00016 -0.00164 0.01002 16 2 C 1S -0.00155 -0.02771 -0.00136 0.00250 0.02560 17 2S 0.00092 0.05672 0.00189 -0.00400 -0.06154 18 2PX 0.03673 -0.03202 0.08589 0.15849 0.06348 19 2PY -0.01706 0.02659 -0.00842 -0.01862 0.27222 20 2PZ -0.08441 0.00726 0.04130 0.20383 -0.07377 21 3S 0.01243 0.08791 0.00885 -0.01960 -0.08029 22 3PX 0.01721 -0.01040 0.03183 0.05691 0.02259 23 3PY -0.01477 -0.00015 -0.01124 0.00160 0.07581 24 3PZ -0.03534 0.01839 0.01022 0.06742 -0.03256 25 4XX -0.00485 -0.00072 -0.00147 -0.00309 -0.00229 26 4YY 0.00156 0.00361 0.00052 -0.00210 0.01246 27 4ZZ 0.00328 -0.00674 0.00118 0.00468 -0.00253 28 4XY -0.00219 0.00125 -0.00281 -0.00436 0.00025 29 4XZ 0.00177 0.00084 0.00120 -0.00173 -0.00052 30 4YZ 0.00279 -0.00099 -0.00068 -0.00338 0.00213 31 3 C 1S -0.00136 0.02770 -0.00130 0.00250 -0.02560 32 2S 0.00054 -0.05669 0.00176 -0.00402 0.06153 33 2PX 0.03650 0.03203 0.08593 0.15857 -0.06339 34 2PY 0.01734 0.02654 0.00831 0.01858 0.27222 35 2PZ -0.08423 -0.00722 0.04119 0.20373 0.07402 36 3S 0.01197 -0.08789 0.00860 -0.01960 0.08024 37 3PX 0.01713 0.01039 0.03185 0.05696 -0.02256 38 3PY 0.01489 -0.00018 0.01118 -0.00159 0.07578 39 3PZ -0.03520 -0.01836 0.01017 0.06740 0.03265 40 4XX -0.00482 0.00072 -0.00147 -0.00309 0.00228 41 4YY 0.00153 -0.00361 0.00053 -0.00209 -0.01246 42 4ZZ 0.00331 0.00674 0.00119 0.00467 0.00254 43 4XY 0.00220 0.00126 0.00282 0.00436 0.00027 44 4XZ 0.00179 -0.00083 0.00120 -0.00173 0.00051 45 4YZ -0.00279 -0.00099 0.00068 0.00338 0.00214 46 4 C 1S -0.00361 -0.02460 -0.00018 -0.00463 -0.00842 47 2S 0.00927 0.05094 0.00170 0.00877 0.02270 48 2PX 0.03966 0.03568 0.02044 -0.01743 -0.09664 49 2PY 0.05626 -0.03083 -0.03466 -0.17678 0.01481 50 2PZ 0.01241 0.05809 -0.07088 -0.16055 -0.17373 51 3S 0.00594 0.07284 -0.00345 0.01650 0.03057 52 3PX 0.01878 0.00453 0.01336 -0.00171 -0.02880 53 3PY 0.01490 -0.01741 -0.01336 -0.06449 0.03416 54 3PZ 0.00476 0.00739 -0.02521 -0.06294 -0.02993 55 4XX -0.00235 -0.00114 -0.00161 -0.00237 0.00042 56 4YY 0.00098 -0.00238 -0.00053 -0.00270 -0.00839 57 4ZZ 0.00089 0.00139 0.00171 0.00324 0.00302 58 4XY 0.00018 -0.00362 0.00084 0.00053 0.00672 59 4XZ -0.00185 0.00210 -0.00280 -0.00193 0.00158 60 4YZ -0.00153 -0.00592 0.00014 0.00163 0.01003 61 5 H 1S 0.00149 -0.07058 -0.01685 -0.02079 0.10555 62 2S -0.00293 -0.05489 -0.01646 -0.01927 0.10269 63 6 H 1S 0.00192 0.07065 -0.01661 -0.02073 -0.10568 64 2S -0.00266 0.05494 -0.01626 -0.01923 -0.10282 65 7 C 1S 0.01787 0.03384 -0.00133 -0.00312 0.01515 66 2S -0.04095 -0.06695 0.00461 0.00224 -0.02383 67 2PX -0.08202 0.14984 0.11130 -0.08817 0.02023 68 2PY -0.03002 -0.06210 0.00842 -0.03306 -0.01376 69 2PZ 0.00872 0.16955 0.16967 -0.05365 0.03270 70 3S -0.04761 -0.11259 0.00824 0.01800 -0.10327 71 3PX -0.03797 0.05293 0.03817 -0.03157 0.00159 72 3PY -0.01772 0.00308 0.00485 -0.00918 0.03332 73 3PZ 0.00605 0.05076 0.06994 -0.01702 0.00057 74 4XX 0.00349 0.01112 0.00551 -0.00706 0.00070 75 4YY -0.00130 -0.00356 -0.00269 0.00222 0.00190 76 4ZZ 0.00073 -0.00321 -0.00418 0.00339 -0.00015 77 4XY -0.00174 0.01580 0.00604 -0.00047 0.00145 78 4XZ -0.00275 0.00483 0.00130 -0.00341 0.00087 79 4YZ -0.00164 0.01903 0.00419 -0.00103 0.00520 80 8 H 1S -0.01169 -0.16943 -0.08623 0.02656 -0.03445 81 2S 0.00543 -0.13587 -0.06732 0.01695 -0.02578 82 9 C 1S 0.01790 -0.03384 -0.00131 -0.00309 -0.01513 83 2S -0.04100 0.06694 0.00459 0.00219 0.02380 84 2PX -0.08172 -0.15007 0.11141 -0.08808 -0.02010 85 2PY 0.03010 -0.06186 -0.00856 0.03317 -0.01395 86 2PZ 0.00887 -0.16953 0.16966 -0.05351 -0.03259 87 3S -0.04768 0.11260 0.00818 0.01784 0.10321 88 3PX -0.03783 -0.05299 0.03818 -0.03158 -0.00154 89 3PY 0.01779 0.00316 -0.00490 0.00920 0.03327 90 3PZ 0.00612 -0.05072 0.06992 -0.01703 -0.00049 91 4XX 0.00350 -0.01110 0.00550 -0.00705 -0.00069 92 4YY -0.00131 0.00353 -0.00268 0.00221 -0.00192 93 4ZZ 0.00073 0.00322 -0.00418 0.00339 0.00016 94 4XY 0.00171 0.01582 -0.00605 0.00047 0.00145 95 4XZ -0.00273 -0.00480 0.00129 -0.00340 -0.00085 96 4YZ 0.00162 0.01903 -0.00419 0.00102 0.00520 97 10 H 1S -0.01182 0.16945 -0.08627 0.02646 0.03447 98 2S 0.00537 0.13588 -0.06733 0.01686 0.02584 99 11 H 1S -0.00105 -0.03951 0.00071 -0.01333 -0.15345 100 2S -0.00037 -0.02762 0.00354 -0.01276 -0.15452 101 12 H 1S -0.00068 0.03955 0.00068 -0.01342 0.15343 102 2S -0.00014 0.02764 0.00350 -0.01284 0.15449 103 13 C 1S 0.00108 -0.00483 -0.00272 0.00614 -0.00811 104 2S -0.00212 0.00755 0.00646 -0.01436 0.01325 105 2PX 0.18457 -0.00355 0.00965 -0.15772 0.05159 106 2PY 0.00391 -0.00032 0.04532 0.11211 0.01611 107 2PZ -0.18264 -0.06269 -0.13119 -0.11243 0.13072 108 3S -0.00606 0.02257 0.00298 -0.02464 0.06427 109 3PX 0.08224 0.00965 -0.00139 -0.06599 0.02053 110 3PY 0.00227 0.01059 0.01840 0.05659 0.04175 111 3PZ -0.08255 -0.02306 -0.06200 -0.04766 0.06376 112 4XX -0.00766 -0.00112 -0.00465 -0.00091 0.00383 113 4YY -0.00008 -0.00163 0.00131 0.00105 -0.00523 114 4ZZ 0.00637 0.00150 0.00426 0.00263 -0.00080 115 4XY -0.00092 0.00079 0.00037 0.00199 0.00014 116 4XZ 0.00411 -0.00213 0.00052 -0.00431 0.00578 117 4YZ 0.00200 0.00485 0.00139 0.00083 -0.00635 118 14 H 1S 0.10444 0.04532 0.06528 0.03271 -0.07121 119 2S 0.08008 0.04335 0.04537 0.03587 -0.05859 120 15 H 1S -0.13201 -0.00650 -0.03998 0.03326 0.00452 121 2S -0.09697 -0.00149 -0.03497 0.03323 0.00061 122 16 C 1S 0.00124 0.00483 -0.00271 0.00614 0.00814 123 2S -0.00244 -0.00757 0.00642 -0.01438 -0.01330 124 2PX 0.18505 0.00346 0.00975 -0.15767 -0.05158 125 2PY -0.00435 -0.00034 -0.04551 -0.11219 0.01616 126 2PZ -0.18246 0.06270 -0.13093 -0.11236 -0.13119 127 3S -0.00650 -0.02258 0.00297 -0.02462 -0.06434 128 3PX 0.08243 -0.00965 -0.00137 -0.06595 -0.02051 129 3PY -0.00249 0.01056 -0.01852 -0.05670 0.04176 130 3PZ -0.08245 0.02302 -0.06192 -0.04761 -0.06402 131 4XX -0.00767 0.00111 -0.00465 -0.00089 -0.00383 132 4YY -0.00006 0.00164 0.00130 0.00104 0.00521 133 4ZZ 0.00637 -0.00150 0.00425 0.00262 0.00083 134 4XY 0.00097 0.00078 -0.00036 -0.00199 0.00014 135 4XZ 0.00410 0.00214 0.00051 -0.00431 -0.00579 136 4YZ -0.00198 0.00485 -0.00137 -0.00083 -0.00635 137 17 H 1S 0.10431 -0.04536 0.06513 0.03264 0.07146 138 2S 0.08004 -0.04339 0.04522 0.03585 0.05881 139 18 H 1S -0.13232 0.00648 -0.03993 0.03330 -0.00449 140 2S -0.09717 0.00151 -0.03494 0.03328 -0.00058 141 19 O 1S -0.01283 -0.01397 0.01825 -0.01359 -0.00465 142 2S 0.02806 0.03187 -0.04015 0.02821 0.00703 143 2PX 0.10194 -0.21101 -0.17352 0.09725 -0.04011 144 2PY -0.04062 0.03156 0.04018 0.03051 0.03175 145 2PZ 0.05630 -0.12282 -0.13500 0.08747 0.00540 146 3S 0.05900 0.06582 -0.08279 0.06078 0.03284 147 3PX 0.05334 -0.11030 -0.09390 0.05461 -0.02873 148 3PY -0.02218 0.01003 0.02096 0.02377 0.01615 149 3PZ 0.02700 -0.05925 -0.07567 0.05393 0.00572 150 4XX -0.00334 0.00030 0.00907 -0.00183 -0.00038 151 4YY 0.00300 -0.00178 -0.00358 -0.00246 -0.00234 152 4ZZ -0.00417 -0.00364 -0.00037 -0.00113 -0.00172 153 4XY -0.00360 0.00866 0.00564 -0.00419 0.00131 154 4XZ -0.00331 -0.00153 0.00194 -0.00207 -0.00115 155 4YZ -0.00106 0.00501 0.00651 -0.00349 0.00008 156 20 O 1S -0.01285 0.01395 0.01825 -0.01360 0.00470 157 2S 0.02811 -0.03183 -0.04015 0.02823 -0.00713 158 2PX 0.10166 0.21117 -0.17361 0.09709 0.03988 159 2PY 0.04048 0.03141 -0.03999 -0.03067 0.03194 160 2PZ 0.05606 0.12289 -0.13509 0.08739 -0.00548 161 3S 0.05907 -0.06574 -0.08277 0.06091 -0.03305 162 3PX 0.05320 0.11038 -0.09396 0.05449 0.02859 163 3PY 0.02211 0.00996 -0.02086 -0.02386 0.01628 164 3PZ 0.02687 0.05928 -0.07572 0.05388 -0.00578 165 4XX -0.00334 -0.00029 0.00907 -0.00183 0.00038 166 4YY 0.00299 0.00177 -0.00357 -0.00247 0.00236 167 4ZZ -0.00416 0.00364 -0.00038 -0.00113 0.00172 168 4XY 0.00359 0.00867 -0.00565 0.00419 0.00130 169 4XZ -0.00331 0.00154 0.00194 -0.00206 0.00115 170 4YZ 0.00106 0.00500 -0.00652 0.00349 0.00008 171 21 C 1S 0.01966 0.00001 -0.01810 0.01217 -0.00002 172 2S -0.04225 -0.00003 0.03668 -0.02627 0.00006 173 2PX -0.07522 -0.00003 0.28441 -0.05817 0.00000 174 2PY 0.00025 -0.19999 -0.00004 0.00011 -0.03948 175 2PZ -0.16648 -0.00024 0.04901 -0.06073 0.00001 176 3S -0.05164 -0.00004 0.04847 -0.02783 0.00008 177 3PX -0.03055 -0.00002 0.10744 -0.02134 0.00000 178 3PY 0.00010 -0.09471 -0.00002 0.00004 -0.01171 179 3PZ -0.06492 -0.00010 0.02260 -0.01974 0.00001 180 4XX -0.00340 0.00000 0.01998 -0.00619 0.00001 181 4YY 0.01564 0.00000 -0.02649 0.01445 -0.00002 182 4ZZ -0.01032 0.00000 0.00576 -0.00731 0.00001 183 4XY -0.00001 0.00634 -0.00001 0.00000 0.00102 184 4XZ 0.00552 0.00001 -0.00844 0.00037 0.00000 185 4YZ 0.00001 0.00862 -0.00002 0.00001 0.00335 186 22 H 1S -0.03724 0.00001 0.18267 -0.04076 0.00003 187 2S -0.02363 0.00001 0.14255 -0.02904 0.00002 188 23 H 1S -0.10874 -0.00010 0.03083 -0.05036 0.00003 189 2S -0.07371 -0.00006 0.01846 -0.04298 -0.00001 31 32 33 34 35 O O O O O Eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35579 -0.34229 1 1 C 1S 0.01825 0.00531 0.00574 -0.00733 -0.00686 2 2S -0.04229 -0.01021 -0.00561 0.01773 0.01483 3 2PX 0.07327 -0.01533 -0.02603 -0.12083 -0.00687 4 2PY 0.17582 0.16776 0.00641 0.07626 0.00263 5 2PZ 0.12216 0.02291 0.04817 -0.00960 -0.02066 6 3S -0.06732 -0.02142 -0.07668 0.00510 0.02648 7 3PX 0.02899 -0.01629 -0.01288 -0.06315 -0.00684 8 3PY 0.04765 0.05177 0.02080 0.02561 0.00112 9 3PZ 0.04611 0.01155 0.04594 0.00426 -0.01407 10 4XX 0.00340 0.00225 0.00141 0.00071 -0.00108 11 4YY -0.00504 -0.00318 0.00417 -0.00070 -0.00255 12 4ZZ 0.00741 0.00514 -0.00321 -0.00141 0.00147 13 4XY 0.00153 0.00147 -0.00231 0.00172 -0.00009 14 4XZ 0.00463 0.00523 0.00230 0.00495 0.00117 15 4YZ 0.00211 0.00032 0.00177 -0.00137 -0.00042 16 2 C 1S 0.00054 -0.00564 0.00327 -0.00939 -0.00807 17 2S -0.00098 0.01328 -0.00927 0.02422 0.02118 18 2PX -0.01545 -0.00805 -0.08295 -0.09723 0.00020 19 2PY -0.02201 -0.04070 0.10205 -0.02348 -0.06590 20 2PZ -0.03918 0.05690 0.04957 0.08949 -0.02110 21 3S 0.00239 0.01700 0.01429 0.01041 -0.00228 22 3PX 0.01577 -0.00031 -0.05603 -0.05029 0.01371 23 3PY -0.01379 0.00063 0.01506 -0.00442 -0.02028 24 3PZ 0.01608 0.02464 0.04568 0.05752 -0.01571 25 4XX 0.00157 -0.00432 0.00000 -0.00683 -0.00364 26 4YY -0.00227 -0.00308 0.00456 -0.00449 -0.00272 27 4ZZ -0.00011 0.00397 -0.00510 0.00561 0.00427 28 4XY 0.00422 0.00582 0.00276 0.00142 0.00000 29 4XZ 0.00079 0.00079 -0.00168 0.00341 0.00235 30 4YZ 0.00990 0.00391 -0.00156 -0.00227 0.00048 31 3 C 1S 0.00050 -0.00562 -0.00324 -0.00938 0.00808 32 2S -0.00090 0.01325 0.00918 0.02422 -0.02119 33 2PX -0.01559 -0.00793 0.08314 -0.09704 -0.00020 34 2PY 0.02221 0.04076 0.10187 0.02373 -0.06572 35 2PZ -0.03900 0.05668 -0.05007 0.08925 0.02122 36 3S 0.00261 0.01690 -0.01425 0.01019 0.00220 37 3PX 0.01570 -0.00025 0.05613 -0.05010 -0.01370 38 3PY 0.01392 -0.00064 0.01508 0.00438 -0.02029 39 3PZ 0.01617 0.02453 -0.04598 0.05735 0.01575 40 4XX 0.00158 -0.00432 0.00001 -0.00682 0.00365 41 4YY -0.00228 -0.00308 -0.00452 -0.00450 0.00269 42 4ZZ -0.00011 0.00398 0.00507 0.00562 -0.00425 43 4XY -0.00422 -0.00581 0.00277 -0.00141 0.00001 44 4XZ 0.00079 0.00080 0.00168 0.00342 -0.00236 45 4YZ -0.00990 -0.00392 -0.00156 0.00227 0.00048 46 4 C 1S 0.01825 0.00530 -0.00572 -0.00735 0.00686 47 2S -0.04227 -0.01021 0.00557 0.01773 -0.01483 48 2PX 0.07321 -0.01512 0.02640 -0.12065 0.00683 49 2PY -0.17574 -0.16776 0.00698 -0.07630 0.00239 50 2PZ 0.12196 0.02304 -0.04805 -0.00956 0.02062 51 3S -0.06743 -0.02131 0.07666 0.00541 -0.02641 52 3PX 0.02898 -0.01620 0.01307 -0.06313 0.00680 53 3PY -0.04762 -0.05174 0.02098 -0.02554 0.00103 54 3PZ 0.04613 0.01155 -0.04592 0.00412 0.01402 55 4XX 0.00340 0.00225 -0.00141 0.00071 0.00108 56 4YY -0.00505 -0.00319 -0.00416 -0.00072 0.00254 57 4ZZ 0.00741 0.00514 0.00320 -0.00141 -0.00146 58 4XY -0.00151 -0.00147 -0.00231 -0.00173 -0.00010 59 4XZ 0.00463 0.00523 -0.00231 0.00495 -0.00116 60 4YZ -0.00209 -0.00033 0.00177 0.00137 -0.00043 61 5 H 1S 0.11623 0.05924 0.01319 -0.00104 -0.00278 62 2S 0.11394 0.05876 0.00417 0.00458 -0.00150 63 6 H 1S 0.11607 0.05933 -0.01324 -0.00097 0.00284 64 2S 0.11376 0.05887 -0.00424 0.00471 0.00158 65 7 C 1S -0.00882 0.01298 0.00690 -0.00098 0.03571 66 2S 0.02058 -0.02770 -0.01618 0.00827 -0.07865 67 2PX -0.06663 0.10576 0.02482 0.11265 -0.04128 68 2PY -0.14421 0.18390 0.01368 -0.18252 -0.01265 69 2PZ 0.05472 -0.07358 -0.12434 -0.10669 -0.03553 70 3S 0.04043 -0.05512 -0.02507 -0.00673 -0.13202 71 3PX -0.03766 0.04921 0.05818 0.06368 0.02069 72 3PY -0.02969 0.04149 0.02548 -0.06057 0.03827 73 3PZ 0.01638 -0.03884 -0.04730 -0.07602 0.00096 74 4XX -0.00469 0.01001 0.00039 -0.00009 -0.00041 75 4YY 0.00539 -0.00736 0.00517 0.00508 0.00927 76 4ZZ -0.00424 0.00350 -0.00591 -0.00895 -0.00418 77 4XY 0.00566 -0.00593 0.00367 0.00151 0.00532 78 4XZ -0.00535 0.00646 -0.00271 -0.00418 -0.00840 79 4YZ 0.00316 -0.00337 -0.00847 0.00735 0.00321 80 8 H 1S -0.06854 0.07626 0.04611 -0.05891 -0.02362 81 2S -0.07624 0.07343 0.04501 -0.05793 0.00038 82 9 C 1S -0.00883 0.01297 -0.00693 -0.00103 -0.03570 83 2S 0.02057 -0.02768 0.01625 0.00838 0.07863 84 2PX -0.06649 0.10559 -0.02526 0.11265 0.04124 85 2PY 0.14420 -0.18387 0.01361 0.18256 -0.01287 86 2PZ 0.05476 -0.07352 0.12467 -0.10630 0.03561 87 3S 0.04052 -0.05505 0.02520 -0.00664 0.13197 88 3PX -0.03762 0.04910 -0.05836 0.06349 -0.02074 89 3PY 0.02971 -0.04144 0.02542 0.06065 0.03824 90 3PZ 0.01638 -0.03876 0.04756 -0.07592 -0.00089 91 4XX -0.00469 0.01002 -0.00042 -0.00009 0.00042 92 4YY 0.00539 -0.00737 -0.00515 0.00507 -0.00929 93 4ZZ -0.00424 0.00350 0.00592 -0.00895 0.00419 94 4XY -0.00566 0.00593 0.00367 -0.00150 0.00531 95 4XZ -0.00536 0.00647 0.00270 -0.00418 0.00842 96 4YZ -0.00314 0.00335 -0.00847 -0.00735 0.00320 97 10 H 1S -0.06852 0.07616 -0.04607 -0.05902 0.02365 98 2S -0.07626 0.07338 -0.04499 -0.05803 -0.00033 99 11 H 1S -0.01755 -0.02454 -0.05534 -0.02420 0.03333 100 2S -0.01240 -0.03505 -0.06507 -0.02447 0.02819 101 12 H 1S -0.01743 -0.02450 0.05555 -0.02402 -0.03350 102 2S -0.01231 -0.03499 0.06531 -0.02426 -0.02843 103 13 C 1S -0.01617 -0.01283 -0.00661 0.00103 0.00460 104 2S 0.03490 0.02970 0.01213 -0.00555 -0.00419 105 2PX 0.08262 0.09718 0.13175 0.07341 -0.12346 106 2PY 0.16948 0.17690 0.00413 -0.08686 -0.00110 107 2PZ 0.10843 0.00310 -0.15885 -0.07890 0.09130 108 3S 0.07097 0.03664 0.04642 0.00549 -0.04720 109 3PX 0.05010 0.04753 0.05918 0.03993 -0.07243 110 3PY 0.06558 0.08133 0.01889 -0.04072 -0.01416 111 3PZ 0.04379 0.00590 -0.06334 -0.03355 0.04003 112 4XX -0.00110 -0.00761 -0.00482 -0.00715 0.00553 113 4YY 0.00554 0.00533 -0.00247 -0.00313 0.00138 114 4ZZ -0.00950 -0.00153 0.00683 0.01037 -0.00481 115 4XY 0.00033 0.00028 -0.00730 -0.00004 0.00715 116 4XZ 0.00232 0.00413 0.00383 0.00405 -0.00457 117 4YZ -0.00078 0.00037 0.01189 -0.00009 -0.00669 118 14 H 1S -0.08884 -0.02238 0.11550 0.07510 -0.07134 119 2S -0.09378 -0.01842 0.11066 0.07474 -0.06846 120 15 H 1S -0.04047 -0.08080 -0.11237 -0.04888 0.09775 121 2S -0.03413 -0.07646 -0.10890 -0.04740 0.09232 122 16 C 1S -0.01617 -0.01283 0.00660 0.00104 -0.00458 123 2S 0.03486 0.02972 -0.01208 -0.00557 0.00413 124 2PX 0.08269 0.09698 -0.13202 0.07302 0.12347 125 2PY -0.16938 -0.17694 0.00375 0.08671 -0.00070 126 2PZ 0.10825 0.00345 0.15902 -0.07849 -0.09125 127 3S 0.07107 0.03656 -0.04646 0.00538 0.04715 128 3PX 0.05022 0.04737 -0.05932 0.03972 0.07244 129 3PY -0.06558 -0.08130 0.01870 0.04068 -0.01398 130 3PZ 0.04374 0.00607 0.06337 -0.03346 -0.03994 131 4XX -0.00112 -0.00762 0.00483 -0.00714 -0.00552 132 4YY 0.00555 0.00533 0.00253 -0.00313 -0.00143 133 4ZZ -0.00949 -0.00151 -0.00690 0.01036 0.00486 134 4XY -0.00031 -0.00028 -0.00732 0.00001 0.00716 135 4XZ 0.00233 0.00412 -0.00380 0.00402 0.00454 136 4YZ 0.00073 -0.00037 0.01188 0.00014 -0.00669 137 17 H 1S -0.08853 -0.02238 -0.11588 0.07477 0.07153 138 2S -0.09351 -0.01842 -0.11104 0.07440 0.06869 139 18 H 1S -0.04076 -0.08073 0.11237 -0.04847 -0.09760 140 2S -0.03435 -0.07644 0.10892 -0.04700 -0.09218 141 19 O 1S -0.02620 0.03219 -0.01217 -0.02284 -0.03656 142 2S 0.05163 -0.06567 0.02838 0.04303 0.07394 143 2PX 0.03852 -0.05677 0.16259 0.07976 0.09721 144 2PY 0.14463 -0.18241 0.10970 0.12283 0.35692 145 2PZ 0.05152 -0.10046 -0.17319 -0.09469 -0.07126 146 3S 0.12403 -0.14446 0.02825 0.11632 0.14548 147 3PX 0.02591 -0.03989 0.11861 0.05483 0.07259 148 3PY 0.08917 -0.11642 0.07486 0.07341 0.23885 149 3PZ 0.03481 -0.06734 -0.11450 -0.06056 -0.04907 150 4XX 0.00164 -0.00342 -0.00367 -0.00874 -0.00238 151 4YY -0.01116 0.01300 -0.00377 -0.00918 -0.01764 152 4ZZ -0.00289 0.00363 0.00473 0.00467 0.00107 153 4XY -0.00093 0.00145 -0.00839 0.00002 -0.00808 154 4XZ -0.00088 0.00186 0.00242 0.00386 -0.00110 155 4YZ -0.00059 0.00254 0.00594 0.00516 0.00132 156 20 O 1S -0.02620 0.03220 0.01217 -0.02280 0.03658 157 2S 0.05164 -0.06570 -0.02836 0.04292 -0.07397 158 2PX 0.03853 -0.05692 -0.16253 0.07938 -0.09722 159 2PY -0.14466 0.18262 0.10953 -0.12238 0.35701 160 2PZ 0.05127 -0.10007 0.17377 -0.09442 0.07160 161 3S 0.12403 -0.14451 -0.02826 0.11623 -0.14552 162 3PX 0.02593 -0.03998 -0.11857 0.05454 -0.07261 163 3PY -0.08919 0.11656 0.07474 -0.07311 0.23892 164 3PZ 0.03465 -0.06708 0.11490 -0.06038 0.04929 165 4XX 0.00164 -0.00341 0.00369 -0.00873 0.00238 166 4YY -0.01116 0.01301 0.00376 -0.00916 0.01765 167 4ZZ -0.00289 0.00362 -0.00474 0.00465 -0.00107 168 4XY 0.00092 -0.00146 -0.00838 -0.00004 -0.00808 169 4XZ -0.00088 0.00186 -0.00244 0.00385 0.00109 170 4YZ 0.00058 -0.00252 0.00597 -0.00516 0.00134 171 21 C 1S 0.02245 -0.02756 0.00001 0.01611 -0.00001 172 2S -0.05428 0.06616 -0.00003 -0.04071 0.00002 173 2PX 0.11350 -0.13260 0.00011 -0.01659 -0.00002 174 2PY -0.00002 0.00000 -0.04824 -0.00019 -0.18305 175 2PZ 0.00608 0.00952 -0.00030 0.22079 -0.00013 176 3S -0.06531 0.07418 -0.00003 -0.05053 0.00003 177 3PX 0.04389 -0.05032 0.00001 0.02434 -0.00001 178 3PY 0.00000 0.00001 -0.00492 -0.00006 -0.02568 179 3PZ 0.00568 -0.01113 -0.00008 0.07628 -0.00003 180 4XX 0.00113 -0.00204 0.00002 -0.01537 0.00001 181 4YY 0.00605 -0.01033 0.00002 -0.00067 -0.00002 182 4ZZ -0.00618 0.01057 -0.00004 0.01661 0.00000 183 4XY 0.00000 0.00000 0.01387 0.00002 0.02049 184 4XZ -0.00655 0.00836 0.00000 -0.00148 0.00001 185 4YZ 0.00001 -0.00002 -0.00631 -0.00001 0.00893 186 22 H 1S 0.04113 -0.05090 0.00012 -0.08173 0.00004 187 2S 0.04799 -0.06287 0.00014 -0.07921 0.00003 188 23 H 1S -0.03119 0.05563 -0.00022 0.13033 -0.00003 189 2S -0.00815 0.04283 -0.00020 0.13192 -0.00004 36 37 38 39 40 O O O O O Eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27336 -0.19884 1 1 C 1S 0.00545 -0.00343 0.00471 0.00857 0.00390 2 2S -0.01195 0.02224 -0.01557 -0.00879 -0.00851 3 2PX -0.01548 -0.06251 0.00364 0.26243 0.17211 4 2PY -0.00284 0.01961 0.21232 0.01445 -0.02458 5 2PZ -0.10135 -0.17175 -0.00466 -0.10502 -0.03357 6 3S -0.04014 -0.07958 -0.00313 -0.06235 0.01515 7 3PX 0.02050 -0.00942 -0.00181 0.17192 0.11394 8 3PY 0.00514 0.04782 0.07726 0.00012 -0.04996 9 3PZ -0.02528 -0.01161 -0.01288 -0.05520 -0.03890 10 4XX -0.00049 -0.00257 0.00262 -0.00037 -0.00366 11 4YY -0.00001 0.00131 -0.00904 -0.00167 -0.00309 12 4ZZ -0.00229 -0.00253 0.00913 0.00664 0.00882 13 4XY -0.00157 -0.00523 0.00116 -0.00734 0.01253 14 4XZ -0.00517 -0.00478 0.00536 -0.00113 -0.00525 15 4YZ -0.00862 -0.01431 0.00443 0.00567 -0.00048 16 2 C 1S 0.01037 -0.00365 0.00053 -0.01360 -0.01252 17 2S -0.02619 0.00432 0.00517 0.02315 0.02007 18 2PX 0.11010 0.14482 -0.06348 0.09011 0.23853 19 2PY 0.02168 0.03609 -0.18642 -0.06732 -0.08151 20 2PZ 0.10683 0.18812 0.02135 -0.07797 -0.17262 21 3S -0.01998 0.05889 -0.02346 0.08335 0.08128 22 3PX 0.05739 0.04695 -0.02084 0.05462 0.18795 23 3PY -0.00858 -0.02073 -0.05337 -0.06721 -0.04926 24 3PZ 0.05900 0.07572 0.01154 -0.05312 -0.13475 25 4XX 0.00383 -0.00830 0.00789 0.00384 0.00748 26 4YY 0.00084 0.00353 -0.02058 -0.00279 -0.00191 27 4ZZ -0.00239 0.00244 0.00985 -0.00601 -0.00588 28 4XY -0.00280 -0.00402 -0.00407 -0.00553 -0.00302 29 4XZ -0.00407 -0.00048 0.00398 0.01024 0.00273 30 4YZ -0.00424 -0.00703 0.00248 0.00196 0.00245 31 3 C 1S -0.01039 0.00367 0.00051 -0.01361 0.01252 32 2S 0.02621 -0.00435 0.00521 0.02317 -0.02012 33 2PX -0.11007 -0.14500 -0.06347 0.09004 -0.23815 34 2PY 0.02149 0.03617 0.18644 0.06739 -0.08158 35 2PZ -0.10694 -0.18803 0.02145 -0.07796 0.17260 36 3S 0.02008 -0.05898 -0.02344 0.08348 -0.08092 37 3PX -0.05741 -0.04697 -0.02080 0.05450 -0.18779 38 3PY -0.00863 -0.02072 0.05336 0.06727 -0.04917 39 3PZ -0.05906 -0.07566 0.01152 -0.05314 0.13460 40 4XX -0.00382 0.00832 0.00787 0.00385 -0.00748 41 4YY -0.00083 -0.00356 -0.02057 -0.00279 0.00190 42 4ZZ 0.00237 -0.00243 0.00986 -0.00602 0.00591 43 4XY -0.00280 -0.00401 0.00409 0.00553 -0.00302 44 4XZ 0.00408 0.00048 0.00399 0.01024 -0.00279 45 4YZ -0.00423 -0.00703 -0.00247 -0.00196 0.00244 46 4 C 1S -0.00544 0.00343 0.00470 0.00858 -0.00388 47 2S 0.01192 -0.02226 -0.01553 -0.00881 0.00851 48 2PX 0.01570 0.06255 0.00367 0.26239 -0.17303 49 2PY -0.00260 0.01949 -0.21234 -0.01432 -0.02472 50 2PZ 0.10133 0.17174 -0.00477 -0.10516 0.03415 51 3S 0.04010 0.07956 -0.00307 -0.06237 -0.01524 52 3PX -0.02036 0.00938 -0.00183 0.17195 -0.11470 53 3PY 0.00523 0.04775 -0.07731 -0.00004 -0.05009 54 3PZ 0.02526 0.01160 -0.01293 -0.05527 0.03943 55 4XX 0.00049 0.00258 0.00262 -0.00038 0.00364 56 4YY 0.00001 -0.00132 -0.00904 -0.00166 0.00311 57 4ZZ 0.00228 0.00255 0.00913 0.00664 -0.00881 58 4XY -0.00156 -0.00523 -0.00115 0.00734 0.01249 59 4XZ 0.00516 0.00480 0.00537 -0.00113 0.00524 60 4YZ -0.00861 -0.01431 -0.00441 -0.00566 -0.00046 61 5 H 1S -0.07413 -0.11238 0.07624 0.02602 0.03211 62 2S -0.07408 -0.14731 0.08573 0.02542 0.04363 63 6 H 1S 0.07408 0.11246 0.07616 0.02595 -0.03210 64 2S 0.07404 0.14739 0.08562 0.02534 -0.04364 65 7 C 1S 0.00084 0.00097 -0.00267 0.01246 -0.00513 66 2S -0.00321 -0.00438 0.00365 -0.03467 0.00535 67 2PX -0.09821 0.05481 -0.04955 0.03304 -0.07664 68 2PY 0.02706 -0.01300 0.07423 -0.00594 -0.01070 69 2PZ 0.01436 -0.03107 0.04920 -0.03107 0.10508 70 3S -0.02143 0.02201 0.00566 -0.02155 0.04139 71 3PX -0.03558 0.05121 -0.04028 0.04418 -0.04973 72 3PY 0.04882 -0.03752 0.02006 -0.00680 0.03348 73 3PZ 0.03307 -0.00540 0.03429 -0.01944 0.06259 74 4XX -0.01401 0.00580 -0.00099 0.01062 0.00938 75 4YY 0.00594 -0.00206 -0.00285 -0.00280 -0.00301 76 4ZZ 0.00715 -0.00354 0.00431 -0.00511 -0.00318 77 4XY -0.00347 0.00204 0.00135 0.00031 -0.00526 78 4XZ -0.00107 -0.00050 0.00320 -0.00978 -0.01070 79 4YZ 0.00313 -0.00315 -0.00358 0.00003 0.00710 80 8 H 1S 0.02530 -0.00159 0.02699 -0.02183 -0.06186 81 2S 0.02060 0.01842 0.02848 -0.02313 -0.10929 82 9 C 1S -0.00085 -0.00097 -0.00261 0.01245 0.00506 83 2S 0.00323 0.00440 0.00354 -0.03464 -0.00521 84 2PX 0.09817 -0.05492 -0.04948 0.03302 0.07571 85 2PY 0.02705 -0.01301 -0.07417 0.00592 -0.01101 86 2PZ -0.01442 0.03124 0.04921 -0.03111 -0.10417 87 3S 0.02150 -0.02199 0.00544 -0.02151 -0.04095 88 3PX 0.03560 -0.05132 -0.04018 0.04408 0.04916 89 3PY 0.04880 -0.03752 -0.02003 0.00674 0.03319 90 3PZ -0.03306 0.00547 0.03433 -0.01950 -0.06196 91 4XX 0.01400 -0.00580 -0.00097 0.01060 -0.00931 92 4YY -0.00594 0.00206 -0.00285 -0.00280 0.00300 93 4ZZ -0.00714 0.00354 0.00431 -0.00511 0.00312 94 4XY -0.00348 0.00204 -0.00136 -0.00031 -0.00530 95 4XZ 0.00106 0.00050 0.00320 -0.00978 0.01068 96 4YZ 0.00313 -0.00315 0.00356 -0.00001 0.00714 97 10 H 1S -0.02529 0.00158 0.02689 -0.02177 0.06172 98 2S -0.02061 -0.01845 0.02845 -0.02312 0.10897 99 11 H 1S -0.00966 -0.03354 -0.15606 -0.02664 0.01804 100 2S -0.03109 -0.03856 -0.17136 -0.03257 0.04974 101 12 H 1S 0.00978 0.03337 -0.15605 -0.02663 -0.01809 102 2S 0.03120 0.03840 -0.17134 -0.03255 -0.04977 103 13 C 1S -0.00286 -0.00735 0.00612 -0.00358 0.00730 104 2S 0.01015 0.01763 -0.01714 0.00926 -0.01160 105 2PX 0.18998 0.10582 0.03131 -0.00762 0.06159 106 2PY -0.00985 -0.01429 -0.26543 -0.06588 -0.01235 107 2PZ -0.00252 0.19468 0.01914 0.04412 -0.05409 108 3S 0.00560 0.05677 -0.00441 0.00817 -0.06501 109 3PX 0.09395 0.06532 0.02611 -0.00948 0.03995 110 3PY 0.00207 -0.00332 -0.13066 -0.04387 -0.02217 111 3PZ -0.01020 0.10447 0.01730 -0.00288 -0.01215 112 4XX -0.00515 0.00492 0.00669 0.00770 -0.01392 113 4YY 0.00085 0.00026 -0.01192 -0.00217 0.00385 114 4ZZ 0.00194 -0.00872 0.00829 -0.00532 0.01126 115 4XY -0.01179 -0.00618 0.00349 0.00114 -0.00450 116 4XZ 0.00645 0.00376 0.00174 -0.00083 0.00363 117 4YZ 0.00051 -0.01228 0.00192 0.00163 0.00131 118 14 H 1S 0.01528 -0.12293 0.05440 -0.01782 0.06342 119 2S 0.00962 -0.12899 0.06175 -0.04648 0.10801 120 15 H 1S -0.11712 -0.00549 0.04327 0.04228 -0.08570 121 2S -0.11428 -0.00518 0.04704 0.04358 -0.10721 122 16 C 1S 0.00285 0.00737 0.00612 -0.00357 -0.00725 123 2S -0.01010 -0.01768 -0.01712 0.00922 0.01152 124 2PX -0.19002 -0.10573 0.03097 -0.00759 -0.06188 125 2PY -0.01015 -0.01399 0.26544 0.06595 -0.01254 126 2PZ 0.00254 -0.19468 0.01955 0.04401 0.05396 127 3S -0.00560 -0.05679 -0.00444 0.00824 0.06463 128 3PX -0.09399 -0.06524 0.02593 -0.00930 -0.04013 129 3PY 0.00193 -0.00316 0.13071 0.04386 -0.02241 130 3PZ 0.01017 -0.10446 0.01749 -0.00290 0.01197 131 4XX 0.00516 -0.00490 0.00673 0.00769 0.01394 132 4YY -0.00082 -0.00030 -0.01192 -0.00217 -0.00383 133 4ZZ -0.00199 0.00874 0.00826 -0.00532 -0.01129 134 4XY -0.01180 -0.00619 -0.00353 -0.00114 -0.00449 135 4XZ -0.00642 -0.00378 0.00173 -0.00081 -0.00360 136 4YZ 0.00052 -0.01227 -0.00185 -0.00164 0.00131 137 17 H 1S -0.01554 0.12294 0.05388 -0.01783 -0.06357 138 2S -0.00990 0.12901 0.06121 -0.04649 -0.10825 139 18 H 1S 0.11714 0.00573 0.04376 0.04224 0.08574 140 2S 0.11429 0.00545 0.04754 0.04364 0.10740 141 19 O 1S -0.00890 0.00570 0.00450 0.00156 0.00467 142 2S 0.01556 -0.00896 -0.00869 -0.00130 -0.01290 143 2PX -0.09108 0.09883 -0.06602 0.15505 0.12970 144 2PY 0.19984 -0.09895 -0.03142 0.00108 -0.00659 145 2PZ 0.24428 -0.16789 0.06301 -0.20728 -0.14271 146 3S 0.02649 -0.03403 -0.01703 -0.02663 -0.02442 147 3PX -0.06927 0.07674 -0.04580 0.11391 0.10496 148 3PY 0.13706 -0.06472 -0.02359 0.01269 -0.00479 149 3PZ 0.17017 -0.11507 0.04151 -0.14567 -0.11281 150 4XX 0.00449 -0.00291 0.00415 -0.00530 0.00148 151 4YY -0.01001 0.00550 0.00143 -0.00041 -0.00038 152 4ZZ -0.00129 0.00161 -0.00269 0.00702 -0.00223 153 4XY 0.00092 -0.00323 0.00143 -0.00507 -0.00429 154 4XZ -0.00293 0.00165 -0.00087 -0.00015 -0.00226 155 4YZ -0.01015 0.00659 -0.00332 0.00748 0.00551 156 20 O 1S 0.00890 -0.00570 0.00447 0.00156 -0.00466 157 2S -0.01554 0.00897 -0.00863 -0.00131 0.01292 158 2PX 0.09130 -0.09897 -0.06591 0.15494 -0.12902 159 2PY 0.20000 -0.09907 0.03131 -0.00101 -0.00647 160 2PZ -0.24410 0.16796 0.06274 -0.20707 0.14159 161 3S -0.02652 0.03407 -0.01692 -0.02661 0.02431 162 3PX 0.06943 -0.07684 -0.04569 0.11381 -0.10437 163 3PY 0.13716 -0.06479 0.02352 -0.01264 -0.00469 164 3PZ -0.17005 0.11511 0.04133 -0.14554 0.11189 165 4XX -0.00449 0.00291 0.00414 -0.00529 -0.00148 166 4YY 0.01002 -0.00551 0.00142 -0.00041 0.00040 167 4ZZ 0.00128 -0.00161 -0.00268 0.00701 0.00224 168 4XY 0.00093 -0.00324 -0.00143 0.00507 -0.00426 169 4XZ 0.00292 -0.00165 -0.00087 -0.00014 0.00227 170 4YZ -0.01014 0.00659 0.00332 -0.00748 0.00549 171 21 C 1S 0.00000 0.00000 -0.00444 0.00593 -0.00003 172 2S -0.00001 -0.00001 0.01311 -0.01654 0.00009 173 2PX -0.00004 0.00007 0.02840 -0.06389 -0.00020 174 2PY -0.04412 0.03014 0.00010 -0.00003 0.00290 175 2PZ -0.00004 -0.00007 -0.07573 0.07323 0.00020 176 3S -0.00002 -0.00003 0.00839 -0.02359 0.00018 177 3PX -0.00002 0.00002 0.00188 -0.01899 0.00007 178 3PY 0.01935 -0.00910 0.00005 0.00000 0.00956 179 3PZ -0.00002 -0.00003 -0.01616 -0.03453 0.00000 180 4XX -0.00001 0.00001 0.00877 -0.01599 -0.00005 181 4YY -0.00001 0.00001 -0.00047 -0.00110 0.00000 182 4ZZ 0.00001 -0.00002 -0.00854 0.01900 0.00004 183 4XY -0.00144 0.00357 -0.00001 0.00001 0.00820 184 4XZ 0.00000 0.00000 -0.00091 0.00231 0.00002 185 4YZ 0.01813 -0.01265 0.00001 -0.00002 -0.00981 186 22 H 1S -0.00003 0.00006 0.04748 -0.08729 -0.00024 187 2S -0.00002 0.00006 0.05020 -0.10105 -0.00044 188 23 H 1S -0.00001 -0.00006 -0.05418 0.09022 0.00026 189 2S 0.00002 -0.00005 -0.06184 0.16563 0.00026 41 42 43 44 45 O V V V V Eigenvalues -- -0.18687 0.00592 0.01908 0.07806 0.10110 1 1 C 1S -0.00440 0.00397 -0.00289 0.02691 -0.00903 2 2S 0.00590 -0.00444 0.00411 -0.05887 0.01096 3 2PX 0.17780 -0.13662 -0.26951 -0.03443 0.04058 4 2PY -0.02499 0.02816 -0.00031 -0.02259 -0.00657 5 2PZ -0.09850 0.05729 0.14778 -0.05399 0.00357 6 3S 0.01087 -0.05950 0.01173 -0.26624 0.09285 7 3PX 0.15497 -0.19141 -0.36254 -0.09797 0.05716 8 3PY -0.02003 0.01188 0.05716 -0.06474 0.00547 9 3PZ -0.09129 0.09047 0.19650 -0.12538 -0.00131 10 4XX 0.00123 -0.00930 -0.00018 0.00465 -0.00369 11 4YY 0.00053 -0.00410 -0.00145 -0.00571 0.00208 12 4ZZ -0.00455 0.01460 0.00050 0.00458 -0.00361 13 4XY -0.00733 0.01636 -0.01476 0.00572 -0.00323 14 4XZ 0.00224 -0.00659 -0.00121 0.00281 0.00103 15 4YZ 0.00243 -0.00148 0.00738 0.00876 -0.00223 16 2 C 1S -0.00351 -0.03167 0.00837 0.02719 0.00344 17 2S 0.01748 0.05155 -0.03455 -0.04909 -0.00935 18 2PX -0.06579 0.26801 -0.00904 0.03291 0.01430 19 2PY 0.01008 -0.10093 0.01622 -0.09793 0.02454 20 2PZ 0.02777 -0.20399 -0.00713 -0.02048 0.02532 21 3S -0.04104 0.26079 0.04316 -0.34760 -0.01740 22 3PX -0.02479 0.36642 -0.05992 0.03409 -0.05834 23 3PY 0.03276 -0.12815 0.01307 -0.18357 0.12789 24 3PZ 0.04898 -0.25636 -0.03206 -0.05653 0.09975 25 4XX 0.00089 -0.00903 -0.00211 -0.00055 -0.00669 26 4YY 0.00182 -0.00179 -0.00282 0.01020 0.00341 27 4ZZ -0.00545 0.00060 0.00974 -0.00433 0.00327 28 4XY 0.00103 0.00655 -0.00029 0.00488 -0.00364 29 4XZ 0.01264 0.00172 -0.02337 -0.00572 -0.00030 30 4YZ -0.00232 -0.00340 0.00161 -0.00386 0.00826 31 3 C 1S -0.00344 -0.03168 -0.00829 0.02719 0.00343 32 2S 0.01734 0.05160 0.03443 -0.04908 -0.00937 33 2PX -0.06695 0.26795 0.00849 0.03289 0.01459 34 2PY -0.01050 0.10115 0.01601 0.09803 -0.02449 35 2PZ 0.02867 -0.20418 0.00746 -0.02054 0.02512 36 3S -0.04141 0.26064 -0.04389 -0.34785 -0.01666 37 3PX -0.02563 0.36635 0.05920 0.03399 -0.05793 38 3PY -0.03291 0.12843 0.01272 0.18362 -0.12746 39 3PZ 0.04975 -0.25672 0.03255 -0.05678 0.09929 40 4XX 0.00086 -0.00902 0.00215 -0.00057 -0.00671 41 4YY 0.00182 -0.00179 0.00282 0.01021 0.00340 42 4ZZ -0.00543 0.00057 -0.00976 -0.00432 0.00329 43 4XY -0.00104 -0.00657 -0.00028 -0.00489 0.00361 44 4XZ 0.01261 0.00176 0.02335 -0.00573 -0.00029 45 4YZ 0.00234 0.00341 0.00162 0.00386 -0.00824 46 4 C 1S -0.00442 0.00398 0.00288 0.02690 -0.00909 47 2S 0.00595 -0.00445 -0.00414 -0.05882 0.01110 48 2PX 0.17687 -0.13614 0.26971 -0.03469 0.04029 49 2PY 0.02493 -0.02818 -0.00014 0.02257 0.00655 50 2PZ -0.09833 0.05711 -0.14793 -0.05396 0.00367 51 3S 0.01065 -0.05954 -0.01159 -0.26629 0.09322 52 3PX 0.15432 -0.19083 0.36281 -0.09842 0.05679 53 3PY 0.01980 -0.01198 0.05732 0.06453 -0.00570 54 3PZ -0.09100 0.09019 -0.19683 -0.12534 -0.00068 55 4XX 0.00124 -0.00929 0.00022 0.00466 -0.00370 56 4YY 0.00055 -0.00412 0.00144 -0.00572 0.00207 57 4ZZ -0.00459 0.01462 -0.00054 0.00459 -0.00361 58 4XY 0.00739 -0.01640 -0.01473 -0.00571 0.00324 59 4XZ 0.00226 -0.00658 0.00122 0.00282 0.00102 60 4YZ -0.00243 0.00149 0.00737 -0.00876 0.00222 61 5 H 1S -0.00813 0.02302 -0.00739 0.03406 -0.01411 62 2S -0.00942 0.07800 -0.03741 0.43278 -0.12289 63 6 H 1S -0.00830 0.02308 0.00737 0.03405 -0.01414 64 2S -0.00970 0.07816 0.03737 0.43288 -0.12354 65 7 C 1S 0.01224 0.01427 -0.04008 0.03105 0.02096 66 2S -0.02007 -0.03428 0.08232 -0.05388 -0.06574 67 2PX 0.18836 0.16440 -0.21599 0.05748 -0.10907 68 2PY -0.06417 -0.02679 0.04944 -0.08739 0.01196 69 2PZ -0.20127 -0.13118 0.22196 0.06941 -0.13927 70 3S -0.08781 -0.04063 0.23661 -0.47645 -0.06634 71 3PX 0.13255 0.19726 -0.33409 0.10203 -0.33029 72 3PY -0.05810 -0.01539 0.16183 -0.22363 -0.04279 73 3PZ -0.14390 -0.16079 0.19311 0.13840 -0.28288 74 4XX -0.01174 0.00663 0.00019 0.00380 0.01402 75 4YY 0.00091 -0.00157 -0.00368 0.00042 -0.01370 76 4ZZ 0.01267 0.00286 -0.00830 0.00126 -0.00265 77 4XY -0.00941 -0.01382 -0.01059 -0.00466 0.01551 78 4XZ 0.00344 -0.01243 -0.00149 -0.00043 0.01172 79 4YZ 0.01077 0.01615 0.00977 -0.00223 0.01753 80 8 H 1S 0.01935 -0.04360 -0.05324 0.01141 -0.05496 81 2S 0.04714 -0.11639 -0.26510 0.58076 -0.36695 82 9 C 1S 0.01223 0.01434 0.04003 0.03113 0.02116 83 2S -0.02000 -0.03443 -0.08223 -0.05407 -0.06612 84 2PX 0.18870 0.16496 0.21555 0.05766 -0.10921 85 2PY 0.06414 0.02688 0.04935 0.08741 -0.01144 86 2PZ -0.20181 -0.13174 -0.22185 0.06938 -0.13928 87 3S -0.08800 -0.04109 -0.23635 -0.47699 -0.06810 88 3PX 0.13280 0.19808 0.33356 0.10256 -0.33047 89 3PY 0.05822 0.01557 0.16173 0.22420 0.04451 90 3PZ -0.14430 -0.16124 -0.19298 0.13867 -0.28224 91 4XX -0.01178 0.00662 -0.00021 0.00381 0.01405 92 4YY 0.00094 -0.00154 0.00367 0.00043 -0.01367 93 4ZZ 0.01267 0.00287 0.00831 0.00126 -0.00266 94 4XY 0.00939 0.01380 -0.01063 0.00465 -0.01551 95 4XZ 0.00350 -0.01243 0.00152 -0.00043 0.01172 96 4YZ -0.01074 -0.01613 0.00978 0.00223 -0.01755 97 10 H 1S 0.01964 -0.04347 0.05321 0.01145 -0.05485 98 2S 0.04766 -0.11581 0.26502 0.58196 -0.36462 99 11 H 1S 0.00891 -0.00661 0.01177 0.03540 0.01041 100 2S 0.01193 -0.06034 0.03628 0.48647 -0.06021 101 12 H 1S 0.00885 -0.00667 -0.01177 0.03537 0.01042 102 2S 0.01164 -0.06056 -0.03621 0.48621 -0.06021 103 13 C 1S -0.01522 0.00540 -0.01861 0.05072 0.04034 104 2S 0.03408 -0.01315 0.03527 -0.06973 -0.05993 105 2PX 0.05731 -0.00436 0.04610 0.03321 0.15239 106 2PY -0.00315 -0.03281 -0.03361 0.06038 0.03629 107 2PZ 0.02517 -0.03867 0.04711 0.11938 -0.04809 108 3S 0.10889 -0.02045 0.17744 -0.71578 -0.59411 109 3PX 0.02222 -0.02612 0.02192 0.08753 0.44643 110 3PY -0.02805 -0.02347 -0.08175 0.17750 0.19559 111 3PZ 0.02883 -0.06332 0.06275 0.30533 -0.14484 112 4XX -0.00559 0.01795 -0.00211 0.00478 0.01318 113 4YY 0.00341 -0.00590 0.00052 -0.00145 -0.00289 114 4ZZ 0.00205 -0.01139 -0.00176 0.00822 -0.00115 115 4XY -0.00051 0.00025 -0.00225 0.00299 0.00989 116 4XZ 0.00339 0.00071 0.00244 -0.00174 -0.00970 117 4YZ -0.00107 0.00632 -0.00214 0.01042 -0.00649 118 14 H 1S 0.00595 -0.02346 -0.00952 0.04243 -0.03099 119 2S -0.00140 -0.14450 -0.04658 0.76322 0.02109 120 15 H 1S -0.02823 0.05351 -0.01310 0.01043 0.07430 121 2S -0.08216 0.16285 -0.11731 0.30523 0.93752 122 16 C 1S -0.01526 0.00546 0.01859 0.05071 0.04032 123 2S 0.03416 -0.01326 -0.03523 -0.06971 -0.05994 124 2PX 0.05705 -0.00437 -0.04608 0.03309 0.15245 125 2PY 0.00309 0.03290 -0.03371 -0.06013 -0.03647 126 2PZ 0.02543 -0.03884 -0.04699 0.11941 -0.04784 127 3S 0.10919 -0.02097 -0.17727 -0.71579 -0.59336 128 3PX 0.02199 -0.02586 -0.02195 0.08698 0.44697 129 3PY 0.02789 0.02373 -0.08188 -0.17677 -0.19647 130 3PZ 0.02885 -0.06357 -0.06234 0.30541 -0.14352 131 4XX -0.00553 0.01795 0.00207 0.00477 0.01317 132 4YY 0.00340 -0.00588 -0.00052 -0.00146 -0.00287 133 4ZZ 0.00201 -0.01139 0.00178 0.00822 -0.00116 134 4XY 0.00050 -0.00025 -0.00224 -0.00299 -0.00992 135 4XZ 0.00337 0.00073 -0.00244 -0.00173 -0.00968 136 4YZ 0.00107 -0.00632 -0.00213 -0.01040 0.00652 137 17 H 1S 0.00569 -0.02350 0.00958 0.04240 -0.03097 138 2S -0.00183 -0.14471 0.04702 0.76280 0.02130 139 18 H 1S -0.02787 0.05351 0.01297 0.01042 0.07426 140 2S -0.08167 0.16304 0.11676 0.30529 0.93754 141 19 O 1S -0.00138 0.00277 0.00233 -0.00265 -0.03516 142 2S -0.00282 -0.00534 -0.00573 -0.01230 0.06034 143 2PX -0.14396 -0.02800 0.07246 0.00321 -0.14895 144 2PY 0.03016 0.00365 0.01213 0.00222 -0.05945 145 2PZ 0.22251 0.09529 -0.05661 0.00235 -0.07731 146 3S 0.02302 -0.02543 0.00079 0.06626 0.39507 147 3PX -0.12305 -0.02375 0.08234 -0.01566 -0.22204 148 3PY 0.02538 0.00550 -0.01121 0.03119 -0.11574 149 3PZ 0.18653 0.10114 -0.07911 0.00379 -0.12378 150 4XX -0.00184 -0.00326 0.01079 -0.00810 -0.01124 151 4YY -0.00393 0.00054 0.00070 -0.00584 -0.00621 152 4ZZ 0.00009 0.00417 -0.00841 -0.00723 -0.00868 153 4XY 0.00531 -0.00101 -0.00168 0.00284 0.00081 154 4XZ -0.00122 0.00172 0.00164 -0.00302 0.00100 155 4YZ -0.00383 0.00190 0.00109 0.00212 0.00161 156 20 O 1S -0.00140 0.00280 -0.00235 -0.00268 -0.03536 157 2S -0.00277 -0.00541 0.00575 -0.01225 0.06063 158 2PX -0.14461 -0.02810 -0.07252 0.00314 -0.14887 159 2PY -0.03035 -0.00372 0.01214 -0.00213 0.05988 160 2PZ 0.22324 0.09541 0.05643 0.00238 -0.07708 161 3S 0.02312 -0.02578 -0.00062 0.06655 0.39728 162 3PX -0.12359 -0.02388 -0.08245 -0.01576 -0.22187 163 3PY -0.02552 -0.00565 -0.01122 -0.03115 0.11649 164 3PZ 0.18712 0.10131 0.07891 0.00380 -0.12349 165 4XX -0.00185 -0.00328 -0.01078 -0.00812 -0.01134 166 4YY -0.00393 0.00054 -0.00071 -0.00583 -0.00624 167 4ZZ 0.00011 0.00420 0.00840 -0.00724 -0.00876 168 4XY -0.00533 0.00101 -0.00167 -0.00283 -0.00081 169 4XZ -0.00121 0.00172 -0.00164 -0.00303 0.00097 170 4YZ 0.00386 -0.00190 0.00109 -0.00212 -0.00161 171 21 C 1S 0.01018 -0.00524 0.00001 0.02922 0.00267 172 2S -0.02663 0.00928 -0.00002 -0.05145 0.00157 173 2PX 0.06813 0.00755 -0.00002 -0.00686 0.00233 174 2PY 0.00000 -0.00006 0.02400 0.00008 0.00050 175 2PZ -0.06137 0.03508 -0.00011 -0.03680 0.01008 176 3S -0.05443 0.06887 -0.00022 -0.36681 -0.04071 177 3PX -0.02084 0.05500 -0.00016 -0.01926 -0.02554 178 3PY 0.00000 -0.00017 0.00626 0.00021 0.00116 179 3PZ 0.01881 0.06217 -0.00019 -0.12753 0.00934 180 4XX 0.01765 -0.00237 0.00001 0.00515 0.00548 181 4YY 0.00309 0.00354 0.00000 0.00199 -0.01006 182 4ZZ -0.01926 -0.00339 0.00000 0.00305 0.00350 183 4XY 0.00002 0.00001 0.00928 0.00001 0.00003 184 4XZ -0.00490 0.00246 -0.00001 0.00124 0.00208 185 4YZ -0.00001 -0.00001 -0.00601 0.00000 0.00002 186 22 H 1S 0.08804 -0.00331 0.00004 0.01500 0.03175 187 2S 0.15900 -0.04564 0.00019 0.16782 0.08861 188 23 H 1S -0.09327 -0.01462 0.00001 0.01066 0.01909 189 2S -0.11520 -0.11896 0.00029 0.33511 0.02300 46 47 48 49 50 V V V V V Eigenvalues -- 0.10698 0.11332 0.12970 0.13654 0.14144 1 1 C 1S 0.01607 0.03675 -0.00224 -0.01909 -0.01386 2 2S -0.03334 -0.05960 0.02817 0.00441 0.02954 3 2PX 0.06744 -0.10161 -0.10759 -0.00515 -0.20178 4 2PY 0.00902 -0.07367 -0.05261 0.06479 0.00857 5 2PZ -0.02405 -0.09860 -0.00798 0.09589 0.10406 6 3S -0.17829 -0.69200 -0.22800 0.41460 0.11646 7 3PX 0.10999 -0.12188 -0.19722 0.04767 -0.29496 8 3PY -0.06932 -0.28280 0.08674 0.09579 -0.05093 9 3PZ -0.08938 -0.20505 0.00617 0.18622 0.27488 10 4XX 0.00255 0.00748 0.00315 0.00338 -0.00696 11 4YY 0.00578 -0.00331 -0.01050 -0.00359 -0.00217 12 4ZZ -0.00581 -0.00017 0.00777 -0.00589 0.00590 13 4XY 0.00159 0.00188 -0.00204 -0.00300 -0.00638 14 4XZ 0.00045 0.00187 -0.00052 -0.00517 -0.00497 15 4YZ -0.00226 0.00462 0.00176 -0.01209 0.00576 16 2 C 1S -0.00150 -0.00362 0.01954 -0.03271 -0.03033 17 2S -0.00519 0.00103 -0.02582 0.04547 0.04914 18 2PX -0.08012 -0.04445 0.04867 0.04479 0.18804 19 2PY 0.07243 -0.03190 -0.17752 0.08168 -0.00104 20 2PZ 0.06625 0.00242 -0.05240 -0.02472 -0.14898 21 3S 0.10538 0.08382 -0.39377 0.47558 0.46701 22 3PX -0.04419 -0.03013 0.01539 0.09576 0.33354 23 3PY 0.14968 -0.07636 -0.54851 0.28601 0.03996 24 3PZ 0.19654 0.15112 -0.14194 -0.13708 -0.15724 25 4XX 0.00650 -0.00455 -0.00046 -0.00023 -0.01774 26 4YY -0.00224 0.00606 0.00276 -0.01079 0.00434 27 4ZZ -0.00395 -0.00188 0.00127 0.00310 0.00491 28 4XY -0.00281 -0.00203 0.00749 0.00203 0.01149 29 4XZ 0.00319 -0.00375 -0.00418 0.00012 0.00117 30 4YZ 0.00504 -0.00344 -0.00726 0.00068 -0.00362 31 3 C 1S 0.00147 -0.00358 -0.01937 -0.03271 0.03084 32 2S 0.00530 0.00102 0.02553 0.04547 -0.04994 33 2PX 0.08025 -0.04427 -0.04858 0.04451 -0.18821 34 2PY 0.07216 0.03225 -0.17717 -0.08190 -0.00071 35 2PZ -0.06632 0.00229 0.05244 -0.02446 0.14936 36 3S -0.10505 0.08269 0.39141 0.47533 -0.47423 37 3PX 0.04430 -0.03013 -0.01510 0.09561 -0.33531 38 3PY 0.14890 0.07698 -0.54687 -0.28690 0.04244 39 3PZ -0.19743 0.15032 0.14224 -0.13632 0.15787 40 4XX -0.00645 -0.00456 0.00045 -0.00022 0.01773 41 4YY 0.00218 0.00607 -0.00273 -0.01080 -0.00433 42 4ZZ 0.00395 -0.00187 -0.00126 0.00310 -0.00481 43 4XY -0.00283 0.00203 0.00751 -0.00201 0.01157 44 4XZ -0.00316 -0.00378 0.00420 0.00012 -0.00115 45 4YZ 0.00503 0.00346 -0.00726 -0.00070 -0.00369 46 4 C 1S -0.01627 0.03674 0.00224 -0.01902 0.01367 47 2S 0.03364 -0.05956 -0.02808 0.00424 -0.02932 48 2PX -0.06690 -0.10189 0.10750 -0.00487 0.20177 49 2PY 0.00855 0.07373 -0.05256 -0.06480 0.00828 50 2PZ 0.02469 -0.09863 0.00779 0.09577 -0.10417 51 3S 0.18207 -0.69163 0.22775 0.41412 -0.11284 52 3PX -0.10925 -0.12280 0.19692 0.04798 0.29519 53 3PY -0.07080 0.28257 0.08649 -0.09538 -0.05304 54 3PZ 0.09072 -0.20542 -0.00631 0.18548 -0.27490 55 4XX -0.00259 0.00749 -0.00317 0.00339 0.00695 56 4YY -0.00576 -0.00334 0.01051 -0.00356 0.00219 57 4ZZ 0.00581 -0.00014 -0.00775 -0.00591 -0.00594 58 4XY 0.00161 -0.00187 -0.00206 0.00301 -0.00636 59 4XZ -0.00046 0.00187 0.00050 -0.00518 0.00489 60 4YZ -0.00222 -0.00462 0.00171 0.01210 0.00570 61 5 H 1S -0.00353 0.01066 0.00169 -0.05627 -0.01027 62 2S 0.10769 0.78415 0.20094 -0.53888 -0.12532 63 6 H 1S 0.00342 0.01070 -0.00158 -0.05628 0.01017 64 2S -0.11219 0.78455 -0.20045 -0.53817 0.12275 65 7 C 1S -0.05967 -0.01155 0.04211 0.02103 0.01252 66 2S 0.12849 0.00074 -0.05989 -0.05267 -0.02378 67 2PX 0.05258 -0.07356 0.15046 0.00338 0.18723 68 2PY 0.11637 0.05233 0.01499 -0.04362 -0.02120 69 2PZ 0.03908 -0.07511 0.07356 0.03085 -0.21226 70 3S 0.46410 0.32970 -0.66962 -0.28942 -0.07889 71 3PX -0.02507 -0.09362 0.40838 0.06442 0.25858 72 3PY 0.38555 0.18053 0.06656 -0.14768 0.11472 73 3PZ -0.16926 -0.14916 0.35632 0.05669 -0.41492 74 4XX -0.01067 0.00210 0.00752 0.00121 0.00291 75 4YY 0.00112 -0.00313 0.01281 -0.00332 -0.00091 76 4ZZ -0.00367 0.00079 -0.00282 0.00442 0.00448 77 4XY 0.00503 0.00657 0.00793 -0.00420 0.00660 78 4XZ -0.00753 0.00229 -0.00183 0.00047 -0.00681 79 4YZ -0.00085 0.00420 0.00694 -0.00182 -0.00668 80 8 H 1S -0.05121 -0.01508 -0.01748 0.01407 -0.00521 81 2S -0.70450 -0.44750 0.60625 0.33673 -0.28018 82 9 C 1S 0.05959 -0.01128 -0.04207 0.02093 -0.01262 83 2S -0.12818 0.00014 0.05986 -0.05250 0.02387 84 2PX -0.05167 -0.07438 -0.14995 0.00301 -0.18576 85 2PY 0.11661 -0.05159 0.01530 0.04358 -0.02105 86 2PZ -0.03823 -0.07508 -0.07300 0.03090 0.21359 87 3S -0.46458 0.32780 0.66853 -0.28807 0.07975 88 3PX 0.02693 -0.09455 -0.40735 0.06347 -0.25481 89 3PY 0.38581 -0.17821 0.06739 0.14753 0.11390 90 3PZ 0.17109 -0.14803 -0.35503 0.05625 0.41863 91 4XX 0.01060 0.00215 -0.00751 0.00119 -0.00294 92 4YY -0.00106 -0.00314 -0.01280 -0.00335 0.00100 93 4ZZ 0.00366 0.00080 0.00283 0.00442 -0.00451 94 4XY 0.00512 -0.00653 0.00795 0.00422 0.00669 95 4XZ 0.00747 0.00234 0.00182 0.00048 0.00673 96 4YZ -0.00079 -0.00422 0.00699 0.00182 -0.00646 97 10 H 1S 0.05148 -0.01478 0.01770 0.01410 0.00591 98 2S 0.70715 -0.44401 -0.60375 0.33556 0.28480 99 11 H 1S 0.01104 0.01845 -0.02395 -0.03547 -0.03701 100 2S 0.20858 0.13126 -0.80104 -0.62254 0.26241 101 12 H 1S -0.01122 0.01844 0.02402 -0.03543 0.03702 102 2S -0.21034 0.13005 0.80397 -0.62170 -0.25632 103 13 C 1S 0.02919 -0.01220 -0.01930 0.00450 0.04702 104 2S -0.02893 -0.00157 0.00087 0.00190 -0.04143 105 2PX 0.00068 -0.05189 -0.01832 -0.00721 0.01830 106 2PY 0.04789 -0.03252 -0.06469 0.01578 -0.03743 107 2PZ 0.04383 -0.09409 -0.05361 0.03664 0.10229 108 3S -0.51522 0.33641 0.53770 -0.15877 -0.85683 109 3PX 0.06244 -0.08201 -0.01356 -0.01651 0.07409 110 3PY 0.05697 -0.11579 0.00292 0.11405 -0.26775 111 3PZ 0.12005 -0.24155 -0.10782 0.12935 0.32781 112 4XX 0.01047 -0.00088 -0.00648 0.00236 -0.00924 113 4YY -0.00013 -0.00333 0.00413 0.00025 0.01046 114 4ZZ -0.00393 -0.00043 -0.00088 -0.00204 0.00912 115 4XY 0.00023 0.00035 -0.00052 -0.00614 0.00041 116 4XZ -0.00295 0.00663 -0.00062 -0.00325 0.00022 117 4YZ 0.00076 -0.00270 -0.00180 -0.00232 -0.00645 118 14 H 1S -0.01960 -0.01372 -0.00132 -0.00361 0.02930 119 2S 0.28754 -0.42120 -0.32086 0.19782 0.60667 120 15 H 1S 0.04182 -0.00859 -0.01938 0.00230 -0.03851 121 2S 0.27777 -0.13643 -0.20383 -0.00734 0.04005 122 16 C 1S -0.02923 -0.01243 0.01923 0.00456 -0.04714 123 2S 0.02910 -0.00134 -0.00077 0.00190 0.04173 124 2PX -0.00070 -0.05175 0.01869 -0.00735 -0.01625 125 2PY 0.04787 0.03264 -0.06461 -0.01576 -0.03770 126 2PZ -0.04329 -0.09454 0.05316 0.03688 -0.10395 127 3S 0.51497 0.34022 -0.53650 -0.16027 0.85762 128 3PX -0.06278 -0.08191 0.01436 -0.01723 -0.06941 129 3PY 0.05660 0.11551 0.00384 -0.11376 -0.26722 130 3PZ -0.11856 -0.24292 0.10638 0.12989 -0.33219 131 4XX -0.01051 -0.00093 0.00649 0.00238 0.00924 132 4YY 0.00013 -0.00334 -0.00410 0.00026 -0.01039 133 4ZZ 0.00396 -0.00043 0.00084 -0.00206 -0.00920 134 4XY 0.00026 -0.00034 -0.00056 0.00613 0.00029 135 4XZ 0.00291 0.00664 0.00063 -0.00325 -0.00025 136 4YZ 0.00075 0.00269 -0.00179 0.00232 -0.00639 137 17 H 1S 0.01976 -0.01368 0.00112 -0.00363 -0.02988 138 2S -0.28539 -0.42366 0.31805 0.19887 -0.61456 139 18 H 1S -0.04191 -0.00874 0.01950 0.00234 0.03906 140 2S -0.27926 -0.13785 0.20546 -0.00748 -0.03203 141 19 O 1S 0.06472 0.00078 0.04408 -0.00366 0.00158 142 2S -0.10610 -0.00392 -0.05089 -0.01060 0.00143 143 2PX -0.02644 -0.03833 -0.08520 0.02024 -0.05868 144 2PY 0.11862 -0.00641 0.04335 0.00952 0.01565 145 2PZ -0.06107 0.01056 -0.06010 -0.00686 0.07951 146 3S -0.67964 -0.02207 -0.59369 0.06461 -0.02091 147 3PX -0.07991 -0.01290 -0.08314 0.06224 -0.06417 148 3PY 0.19609 0.00204 0.16048 0.02400 0.00330 149 3PZ -0.09327 0.05934 -0.08916 -0.02046 0.10333 150 4XX 0.03118 -0.00424 0.01703 -0.00915 -0.00569 151 4YY 0.00539 -0.00134 0.01319 -0.00743 0.00243 152 4ZZ 0.02321 -0.00051 0.02016 -0.00532 0.00958 153 4XY 0.00151 -0.00283 -0.00348 0.00568 0.00113 154 4XZ 0.01008 -0.00776 0.00479 -0.01006 0.00478 155 4YZ 0.00258 0.00068 -0.00060 -0.00049 -0.00115 156 20 O 1S -0.06458 0.00036 -0.04402 -0.00374 -0.00118 157 2S 0.10589 -0.00325 0.05081 -0.01053 -0.00199 158 2PX 0.02727 -0.03796 0.08553 0.02044 0.05990 159 2PY 0.11831 0.00717 0.04317 -0.00945 0.01490 160 2PZ 0.06145 0.01089 0.06031 -0.00680 -0.07892 161 3S 0.67813 -0.01746 0.59292 0.06570 0.01579 162 3PX 0.08095 -0.01217 0.08369 0.06242 0.06664 163 3PY 0.19562 -0.00073 0.16016 -0.02370 0.00165 164 3PZ 0.09366 0.05984 0.08948 -0.02038 -0.10246 165 4XX -0.03110 -0.00443 -0.01702 -0.00917 0.00578 166 4YY -0.00536 -0.00139 -0.01317 -0.00746 -0.00231 167 4ZZ -0.02317 -0.00068 -0.02014 -0.00537 -0.00943 168 4XY 0.00152 0.00285 -0.00349 -0.00568 0.00111 169 4XZ -0.01004 -0.00783 -0.00478 -0.01007 -0.00481 170 4YZ 0.00261 -0.00067 -0.00058 0.00049 -0.00110 171 21 C 1S -0.00018 0.06115 -0.00006 0.08783 -0.00004 172 2S 0.00025 -0.08458 0.00007 -0.15534 0.00000 173 2PX 0.00040 -0.11756 0.00020 -0.25007 -0.00042 174 2PY 0.35025 0.00130 0.27905 0.00030 0.02828 175 2PZ 0.00069 -0.20051 0.00035 -0.00578 0.00025 176 3S 0.00306 -1.04879 0.00110 -1.29811 0.00063 177 3PX 0.00105 -0.28510 0.00047 -0.64998 -0.00116 178 3PY 0.83201 0.00308 0.61833 0.00068 0.00735 179 3PZ 0.00180 -0.52523 0.00087 -0.02570 0.00081 180 4XX -0.00003 0.00595 0.00000 0.00980 0.00001 181 4YY 0.00000 -0.00074 0.00000 -0.00007 0.00002 182 4ZZ -0.00002 0.00884 -0.00001 0.00869 -0.00002 183 4XY 0.02334 0.00007 0.01176 0.00001 -0.00272 184 4XZ 0.00003 -0.00705 0.00002 -0.00658 -0.00002 185 4YZ 0.01650 0.00006 0.01111 0.00001 0.00883 186 22 H 1S -0.00020 0.04420 -0.00006 0.06470 -0.00002 187 2S -0.00198 0.61440 -0.00070 1.44897 0.00132 188 23 H 1S -0.00017 0.04784 -0.00010 0.05234 -0.00014 189 2S -0.00308 1.08679 -0.00124 0.50261 -0.00179 51 52 53 54 55 V V V V V Eigenvalues -- 0.14559 0.16578 0.17116 0.17747 0.18606 1 1 C 1S 0.01297 0.01665 -0.05180 0.00906 -0.02702 2 2S -0.01237 -0.02705 0.07426 -0.05167 0.02320 3 2PX 0.01299 0.01536 0.03863 0.01970 -0.03709 4 2PY -0.02639 -0.03873 0.06029 -0.00259 0.05870 5 2PZ 0.01457 -0.00080 0.09035 0.05636 0.04580 6 3S -0.23025 -0.28280 0.98665 -0.05790 0.42980 7 3PX -0.00473 0.03128 0.16734 0.07096 -0.01230 8 3PY -0.15319 -0.18989 0.02736 -0.02961 0.12479 9 3PZ 0.01500 -0.01056 0.38655 0.12432 0.06400 10 4XX -0.00029 0.00270 -0.00223 0.00544 0.00183 11 4YY -0.00134 -0.00182 -0.00010 -0.00692 0.00042 12 4ZZ 0.00418 -0.00059 -0.00304 -0.00484 -0.01049 13 4XY 0.00191 -0.00874 0.00117 -0.00306 0.00415 14 4XZ 0.00618 0.00217 -0.00125 -0.00144 -0.00566 15 4YZ -0.00476 -0.00657 0.00154 -0.00383 -0.01010 16 2 C 1S -0.04533 -0.05845 -0.02841 -0.01734 0.03762 17 2S 0.07005 0.06889 0.02201 0.00509 -0.04005 18 2PX 0.03457 -0.07525 0.02993 -0.03604 0.09654 19 2PY 0.03730 0.07823 0.14597 0.00995 0.02385 20 2PZ -0.03576 -0.00052 -0.06718 -0.00632 0.03783 21 3S 0.66219 1.02654 0.65221 0.37589 -0.68378 22 3PX 0.14024 -0.22436 -0.02155 -0.08377 0.33952 23 3PY 0.22548 0.29832 0.38283 -0.04098 0.16978 24 3PZ -0.09786 -0.05408 -0.30903 0.04564 0.12002 25 4XX -0.00084 -0.00300 -0.00109 0.00552 0.00512 26 4YY 0.00121 -0.00442 -0.00835 -0.00337 -0.00749 27 4ZZ -0.00886 -0.00402 0.00304 -0.00635 0.00998 28 4XY 0.00625 -0.00342 -0.00654 0.00455 0.00423 29 4XZ -0.00173 -0.00347 0.00371 -0.00432 0.00188 30 4YZ -0.00438 0.00151 -0.00846 0.00223 0.00145 31 3 C 1S -0.04501 -0.05852 0.02863 -0.01720 0.03730 32 2S 0.06958 0.06904 -0.02223 0.00503 -0.03960 33 2PX 0.03216 -0.07503 -0.02967 -0.03632 0.09672 34 2PY -0.03764 -0.07859 0.14591 -0.00932 -0.02447 35 2PZ -0.03385 -0.00052 0.06738 -0.00590 0.03747 36 3S 0.65708 1.02735 -0.65623 0.37246 -0.67969 37 3PX 0.13637 -0.22373 0.02235 -0.08378 0.33952 38 3PY -0.22618 -0.29991 0.38236 0.04244 -0.17317 39 3PZ -0.09527 -0.05392 0.30914 0.04752 0.11854 40 4XX -0.00063 -0.00303 0.00107 0.00553 0.00509 41 4YY 0.00116 -0.00443 0.00833 -0.00333 -0.00752 42 4ZZ -0.00892 -0.00400 -0.00296 -0.00636 0.00996 43 4XY -0.00609 0.00343 -0.00652 -0.00456 -0.00418 44 4XZ -0.00174 -0.00347 -0.00367 -0.00434 0.00186 45 4YZ 0.00432 -0.00152 -0.00846 -0.00228 -0.00144 46 4 C 1S 0.01317 0.01668 0.05164 0.00932 -0.02696 47 2S -0.01281 -0.02714 -0.07384 -0.05209 0.02295 48 2PX 0.01549 0.01530 -0.03884 0.01961 -0.03712 49 2PY 0.02639 0.03863 0.06002 0.00289 -0.05871 50 2PZ 0.01337 -0.00088 -0.09052 0.05585 0.04582 51 3S -0.23159 -0.28284 -0.98469 -0.06254 0.43157 52 3PX -0.00105 0.03073 -0.16764 0.07038 -0.01330 53 3PY 0.15304 0.19021 0.02641 0.03007 -0.12315 54 3PZ 0.01158 -0.01123 -0.38695 0.12213 0.06259 55 4XX -0.00022 0.00269 0.00221 0.00545 0.00182 56 4YY -0.00128 -0.00178 0.00014 -0.00691 0.00046 57 4ZZ 0.00410 -0.00060 0.00302 -0.00484 -0.01049 58 4XY -0.00198 0.00875 0.00115 0.00308 -0.00413 59 4XZ 0.00625 0.00216 0.00125 -0.00144 -0.00566 60 4YZ 0.00484 0.00658 0.00155 0.00384 0.01011 61 5 H 1S 0.01331 -0.01261 -0.02316 -0.01702 -0.06914 62 2S 0.14393 0.20796 -0.87494 -0.11716 -0.43058 63 6 H 1S 0.01347 -0.01265 0.02304 -0.01691 -0.06910 64 2S 0.14545 0.20857 0.87384 -0.11271 -0.42896 65 7 C 1S 0.01097 -0.01988 0.02847 -0.03987 0.02161 66 2S -0.00703 0.04550 -0.04874 0.05342 -0.04662 67 2PX -0.10131 0.11914 0.07353 0.04124 -0.02508 68 2PY 0.01130 0.04748 0.00545 0.08507 -0.07699 69 2PZ -0.11940 0.10424 0.05536 -0.02567 0.01249 70 3S -0.11475 0.11576 -0.30557 0.76784 -0.31573 71 3PX -0.28723 0.22724 0.24014 0.10790 -0.04092 72 3PY -0.07205 0.00829 -0.17749 0.40346 -0.13281 73 3PZ -0.30409 0.20487 0.23424 -0.09078 0.01462 74 4XX 0.00520 -0.00509 0.00200 -0.00807 0.00135 75 4YY -0.00737 0.00156 0.01032 0.00825 0.00169 76 4ZZ 0.00026 -0.00046 -0.00074 -0.00130 -0.00028 77 4XY 0.00589 -0.01665 0.00394 -0.00029 0.00089 78 4XZ 0.00596 -0.00650 -0.00020 -0.01393 0.00121 79 4YZ 0.01842 -0.01319 0.00494 0.00333 0.00891 80 8 H 1S -0.04910 0.05134 0.00384 -0.05481 -0.01605 81 2S -0.37325 0.20923 0.48150 -0.73867 0.29665 82 9 C 1S 0.01065 -0.01985 -0.02821 -0.04022 0.02165 83 2S -0.00647 0.04542 0.04839 0.05404 -0.04681 84 2PX -0.10418 0.11948 -0.07358 0.04066 -0.02464 85 2PY -0.01145 -0.04762 0.00619 -0.08509 0.07711 86 2PZ -0.11698 0.10402 -0.05483 -0.02633 0.01243 87 3S -0.11154 0.11565 0.30044 0.77201 -0.31463 88 3PX -0.29211 0.22768 -0.24048 0.10507 -0.03988 89 3PY 0.07371 -0.00835 -0.17460 -0.40469 0.13481 90 3PZ -0.30000 0.20453 -0.23321 -0.09371 0.01491 91 4XX 0.00512 -0.00508 -0.00196 -0.00812 0.00138 92 4YY -0.00737 0.00155 -0.01036 0.00817 0.00172 93 4ZZ 0.00020 -0.00045 0.00075 -0.00129 -0.00030 94 4XY -0.00579 0.01664 0.00396 0.00034 -0.00091 95 4XZ 0.00601 -0.00649 0.00028 -0.01395 0.00121 96 4YZ -0.01848 0.01319 0.00495 -0.00327 -0.00892 97 10 H 1S -0.04895 0.05131 -0.00351 -0.05492 -0.01606 98 2S -0.37192 0.20931 -0.47590 -0.74415 0.29766 99 11 H 1S 0.00230 -0.03423 0.05453 -0.01223 -0.01817 100 2S -0.53198 -0.75209 0.85869 -0.09645 0.03377 101 12 H 1S 0.00275 -0.03411 -0.05454 -0.01247 -0.01783 102 2S -0.53348 -0.74980 -0.85775 -0.10031 0.03988 103 13 C 1S 0.01727 0.03902 -0.06443 0.03487 -0.03873 104 2S -0.03027 -0.02792 0.07253 -0.03356 0.03660 105 2PX -0.15769 0.05574 -0.01599 0.05504 0.03758 106 2PY -0.00045 0.07078 0.09839 0.04480 -0.04714 107 2PZ 0.16208 -0.07828 -0.02072 0.05207 0.03189 108 3S -0.21564 -0.75447 1.07090 -0.65604 0.70528 109 3PX -0.37723 0.04672 -0.01363 0.00065 0.24824 110 3PY 0.12956 0.31159 0.25677 0.20890 -0.22655 111 3PZ 0.41412 -0.23385 -0.12329 0.12073 0.22600 112 4XX 0.00213 0.00162 0.00063 -0.00511 -0.00199 113 4YY -0.00551 0.00175 -0.01861 -0.00109 0.00104 114 4ZZ 0.00613 0.00608 0.00702 0.01327 -0.00683 115 4XY -0.00890 -0.00608 0.00271 -0.00091 0.00488 116 4XZ 0.00391 0.00511 0.00333 0.00544 -0.01150 117 4YZ 0.00478 -0.01146 0.00140 0.00221 0.00463 118 14 H 1S 0.03969 -0.01071 0.01401 0.05415 -0.00006 119 2S 0.75909 0.04357 -0.34343 0.54976 -0.13685 120 15 H 1S -0.03849 -0.00357 -0.00952 -0.02978 0.02817 121 2S -0.61857 0.52377 -0.28283 0.24335 -0.11601 122 16 C 1S 0.01691 0.03894 0.06416 0.03511 -0.03927 123 2S -0.02990 -0.02775 -0.07223 -0.03385 0.03727 124 2PX -0.15793 0.05558 0.01624 0.05501 0.03711 125 2PY 0.00003 -0.07102 0.09866 -0.04442 0.04705 126 2PZ 0.16111 -0.07801 0.02016 0.05226 0.03206 127 3S -0.20953 -0.75395 -1.06623 -0.66014 0.71333 128 3PX -0.37851 0.04586 0.01511 0.00027 0.24624 129 3PY -0.13218 -0.31195 0.25845 -0.20817 0.22655 130 3PZ 0.41070 -0.23311 0.12216 0.12125 0.22620 131 4XX 0.00228 0.00160 -0.00061 -0.00513 -0.00200 132 4YY -0.00565 0.00174 0.01864 -0.00103 0.00094 133 4ZZ 0.00604 0.00609 -0.00712 0.01325 -0.00685 134 4XY 0.00890 0.00608 0.00268 0.00093 -0.00491 135 4XZ 0.00388 0.00511 -0.00339 0.00540 -0.01151 136 4YZ -0.00484 0.01146 0.00139 -0.00219 -0.00464 137 17 H 1S 0.03935 -0.01057 -0.01436 0.05408 -0.00016 138 2S 0.75443 0.04400 0.33927 0.55089 -0.13948 139 18 H 1S -0.03789 -0.00372 0.00979 -0.02969 0.02807 140 2S -0.61740 0.52218 0.28294 0.24467 -0.12116 141 19 O 1S -0.03803 0.00154 0.01845 0.06953 0.00892 142 2S 0.05725 -0.01155 -0.01197 -0.09101 -0.02122 143 2PX -0.10474 0.10900 -0.05690 -0.00161 -0.09345 144 2PY -0.07593 -0.04665 0.04438 0.22153 0.06585 145 2PZ -0.03842 0.13127 -0.02907 0.00771 0.00009 146 3S 0.48222 0.02159 -0.28494 -0.92541 -0.09922 147 3PX -0.21370 0.16699 -0.05310 0.02632 -0.20360 148 3PY -0.17340 -0.11675 0.09453 0.42296 0.14218 149 3PZ -0.06296 0.22479 -0.06178 0.02183 0.02663 150 4XX -0.00815 0.00385 0.01298 0.02588 0.00137 151 4YY -0.00985 -0.00426 0.00651 0.01815 0.00155 152 4ZZ -0.01312 -0.00250 0.01259 0.03070 -0.00318 153 4XY -0.00024 0.00277 -0.00087 -0.01122 -0.00682 154 4XZ 0.00504 0.00641 0.00320 -0.00716 -0.00853 155 4YZ 0.00383 0.00462 -0.00291 -0.00498 0.00581 156 20 O 1S -0.03822 0.00160 -0.01874 0.06941 0.00898 157 2S 0.05740 -0.01160 0.01229 -0.09099 -0.02121 158 2PX -0.10353 0.10876 0.05678 -0.00127 -0.09380 159 2PY 0.07639 0.04630 0.04521 -0.22139 -0.06606 160 2PZ -0.03899 0.13127 0.02921 0.00779 -0.00007 161 3S 0.48485 0.02071 0.28888 -0.92322 -0.10040 162 3PX -0.21235 0.16667 0.05255 0.02644 -0.20406 163 3PY 0.17427 0.11616 0.09606 -0.42236 -0.14267 164 3PZ -0.06364 0.22472 0.06205 0.02188 0.02629 165 4XX -0.00814 0.00388 -0.01309 0.02581 0.00142 166 4YY -0.00993 -0.00424 -0.00658 0.01807 0.00158 167 4ZZ -0.01334 -0.00246 -0.01275 0.03062 -0.00311 168 4XY 0.00024 -0.00279 -0.00091 0.01120 0.00682 169 4XZ 0.00497 0.00642 -0.00318 -0.00716 -0.00851 170 4YZ -0.00384 -0.00462 -0.00295 0.00495 -0.00580 171 21 C 1S 0.00333 0.04576 0.00019 -0.09945 -0.01799 172 2S 0.00353 -0.08263 -0.00033 0.16275 0.02228 173 2PX 0.12746 0.25899 0.00103 -0.20258 0.14243 174 2PY 0.00073 -0.00025 0.14258 0.00057 -0.00008 175 2PZ -0.01896 -0.09231 -0.00012 -0.17917 -0.37198 176 3S -0.00231 -0.50682 -0.00177 1.09542 0.18528 177 3PX 0.33545 0.73040 0.00289 -0.62657 0.39882 178 3PY 0.00137 -0.00071 0.31291 0.00132 -0.00043 179 3PZ -0.07127 -0.20958 -0.00021 -0.55727 -1.04624 180 4XX -0.00235 -0.00812 0.00000 -0.00407 -0.00231 181 4YY -0.00325 0.01760 0.00001 -0.01306 -0.01217 182 4ZZ 0.00158 -0.00657 0.00001 0.00480 0.01538 183 4XY 0.00001 -0.00001 0.00825 0.00003 -0.00001 184 4XZ 0.00581 0.00771 0.00006 -0.02567 -0.00742 185 4YZ 0.00008 -0.00001 0.00885 0.00002 -0.00003 186 22 H 1S -0.00338 -0.05623 -0.00011 0.01120 -0.01465 187 2S -0.41067 -0.74437 -0.00256 -0.11564 -1.05449 188 23 H 1S 0.01300 -0.01572 0.00004 0.01772 0.08549 189 2S 0.20436 0.72176 0.00229 -0.08677 1.35030 56 57 58 59 60 V V V V V Eigenvalues -- 0.19400 0.20105 0.20491 0.24264 0.24356 1 1 C 1S 0.03361 0.07099 0.01894 -0.02382 0.01788 2 2S -0.07487 -0.13388 -0.00696 0.02689 -0.03175 3 2PX -0.01870 -0.06383 -0.03678 0.00427 -0.03491 4 2PY -0.04164 -0.02093 -0.04204 -0.07848 -0.11347 5 2PZ -0.06592 -0.04158 -0.05645 0.07387 -0.10398 6 3S -0.35147 -0.57592 -0.42969 0.52633 -0.54790 7 3PX -0.18158 -0.46560 -0.04861 0.13455 -0.32648 8 3PY -0.24671 -0.34721 -0.20062 -0.31715 -0.39898 9 3PZ -0.38908 -0.56948 -0.07610 0.31485 -0.43829 10 4XX -0.00323 0.00008 0.00029 0.00181 -0.00037 11 4YY 0.00176 0.01705 0.00022 -0.01335 0.01033 12 4ZZ 0.00320 0.00280 0.00444 0.00689 -0.01145 13 4XY -0.00130 -0.00467 -0.00359 0.00097 0.00437 14 4XZ -0.00115 0.00200 0.00174 0.00557 -0.01057 15 4YZ -0.00248 -0.00577 0.00422 0.00492 -0.00719 16 2 C 1S -0.03152 -0.05091 -0.04973 -0.02206 0.03405 17 2S 0.05355 0.10529 0.06638 0.02785 -0.03797 18 2PX 0.02324 0.02575 -0.06370 -0.00296 0.16194 19 2PY -0.02480 0.11008 0.03867 -0.03711 0.20814 20 2PZ -0.04451 0.02295 -0.03744 -0.05634 0.10039 21 3S 0.26539 0.43844 0.83207 0.53083 -0.63476 22 3PX -0.09835 0.32136 -0.06405 0.04776 0.70344 23 3PY 0.14399 0.81737 0.14767 -0.14369 1.02069 24 3PZ 0.01843 -0.06016 -0.08941 -0.22031 0.49002 25 4XX -0.00813 -0.00185 -0.00986 0.00011 0.00496 26 4YY 0.00368 0.00089 0.00073 0.01211 0.00121 27 4ZZ -0.00298 -0.00890 -0.00050 -0.01500 -0.00172 28 4XY -0.00487 0.00625 -0.00616 0.00774 0.00476 29 4XZ -0.00290 -0.00991 0.00118 -0.00513 -0.00072 30 4YZ 0.00386 0.00690 -0.00611 -0.00641 0.00251 31 3 C 1S 0.03146 0.05052 -0.05023 0.02462 0.03241 32 2S -0.05346 -0.10478 0.06731 -0.03067 -0.03606 33 2PX -0.02321 -0.02612 -0.06342 0.01481 0.16094 34 2PY -0.02496 0.10959 -0.03963 -0.05174 -0.20545 35 2PZ 0.04464 -0.02323 -0.03722 0.06324 0.09647 36 3S -0.26417 -0.43212 0.83663 -0.57889 -0.59291 37 3PX 0.09862 -0.32105 -0.06154 0.00366 0.70647 38 3PY 0.14348 0.81507 -0.15494 -0.21648 -1.00934 39 3PZ -0.01835 0.05993 -0.08953 0.25517 0.47664 40 4XX 0.00813 0.00177 -0.00989 0.00029 0.00493 41 4YY -0.00372 -0.00090 0.00073 -0.01201 0.00214 42 4ZZ 0.00301 0.00890 -0.00058 0.01485 -0.00282 43 4XY -0.00487 0.00632 0.00611 0.00739 -0.00543 44 4XZ 0.00290 0.00991 0.00109 0.00506 -0.00113 45 4YZ 0.00387 0.00696 0.00603 -0.00656 -0.00224 46 4 C 1S -0.03365 -0.07083 0.01968 0.02501 0.01624 47 2S 0.07495 0.13377 -0.00836 -0.02917 -0.02989 48 2PX 0.01840 0.06338 -0.03734 -0.00670 -0.03331 49 2PY -0.04179 -0.02052 0.04225 -0.07016 0.11836 50 2PZ 0.06615 0.04101 -0.05707 -0.08125 -0.09733 51 3S 0.35190 0.57188 -0.43652 -0.56342 -0.51103 52 3PX 0.18205 0.46503 -0.05326 -0.15793 -0.31260 53 3PY -0.24656 -0.34474 0.20396 -0.28831 0.41795 54 3PZ 0.38975 0.56856 -0.08207 -0.34603 -0.40918 55 4XX 0.00325 -0.00007 0.00028 -0.00184 -0.00019 56 4YY -0.00176 -0.01706 0.00039 0.01405 0.00940 57 4ZZ -0.00322 -0.00278 0.00445 -0.00771 -0.01100 58 4XY -0.00130 -0.00464 0.00363 0.00062 -0.00449 59 4XZ 0.00114 -0.00200 0.00175 -0.00634 -0.01012 60 4YZ -0.00244 -0.00579 -0.00416 0.00539 0.00676 61 5 H 1S 0.02105 0.03318 0.02704 0.02424 -0.02487 62 2S 0.72841 1.10289 0.44129 -0.28250 0.87589 63 6 H 1S -0.02131 -0.03308 0.02736 -0.02592 -0.02313 64 2S -0.72961 -1.09855 0.45301 0.34481 0.84630 65 7 C 1S -0.03653 0.03672 0.05697 -0.04442 -0.00858 66 2S 0.03289 -0.07035 -0.09138 0.09183 0.01725 67 2PX 0.05400 0.01172 -0.04334 0.05127 0.03496 68 2PY -0.02975 -0.01845 -0.16528 -0.00884 0.02411 69 2PZ -0.14382 0.08294 0.03744 -0.12743 0.04411 70 3S 0.78053 -0.34783 -0.91930 0.67977 0.07270 71 3PX -0.08162 0.12390 -0.05361 -0.08778 -0.02212 72 3PY -0.18798 -0.34689 -0.40649 -0.09074 0.01946 73 3PZ -0.34419 0.24258 0.05876 -0.45776 0.05033 74 4XX 0.00082 0.00415 0.00224 -0.00552 -0.00317 75 4YY -0.01155 0.01006 0.00194 -0.00858 0.00187 76 4ZZ -0.00061 -0.00136 0.00318 0.00406 -0.00004 77 4XY 0.00147 0.00030 0.01145 -0.00011 -0.00580 78 4XZ -0.00300 0.00039 0.00396 -0.00715 -0.00036 79 4YZ -0.00509 0.00546 0.00229 -0.00472 -0.00342 80 8 H 1S -0.02479 0.02103 0.00522 -0.03974 0.00435 81 2S -0.57031 0.66508 0.84981 -0.70897 -0.00046 82 9 C 1S 0.03668 -0.03615 0.05736 0.04353 -0.01175 83 2S -0.03316 0.06935 -0.09220 -0.09018 0.02374 84 2PX -0.05381 -0.01212 -0.04304 -0.04820 0.03808 85 2PY -0.02936 -0.01680 0.16551 -0.01105 -0.02304 86 2PZ 0.14422 -0.08242 0.03832 0.13026 0.03513 87 3S -0.78281 0.33848 -0.92276 -0.66997 0.12257 88 3PX 0.08234 -0.12460 -0.05200 0.08615 -0.02989 89 3PY -0.18728 -0.34234 0.40995 -0.09334 -0.00979 90 3PZ 0.34467 -0.24205 0.06126 0.45974 0.01782 91 4XX -0.00081 -0.00412 0.00228 0.00526 -0.00351 92 4YY 0.01158 -0.01006 0.00204 0.00870 0.00120 93 4ZZ 0.00061 0.00139 0.00316 -0.00408 0.00025 94 4XY 0.00148 0.00021 -0.01147 0.00037 0.00579 95 4XZ 0.00299 -0.00035 0.00396 0.00707 -0.00082 96 4YZ -0.00508 0.00543 -0.00235 -0.00445 0.00373 97 10 H 1S 0.02482 -0.02100 0.00542 0.03982 0.00144 98 2S 0.57330 -0.65623 0.85647 0.70437 -0.04955 99 11 H 1S 0.01762 0.02921 -0.01705 -0.06563 -0.00720 100 2S 0.23867 1.08911 -0.52013 -0.11859 -0.92248 101 12 H 1S -0.01774 -0.02943 -0.01666 0.06492 -0.01239 102 2S -0.23988 -1.09422 -0.51015 0.05389 -0.92750 103 13 C 1S -0.08782 0.01911 0.00822 -0.02589 -0.04341 104 2S 0.08630 0.03216 -0.01132 0.01379 0.02648 105 2PX -0.14719 0.10533 -0.07245 0.15678 0.08755 106 2PY -0.04492 -0.05458 0.00325 -0.10884 -0.03373 107 2PZ 0.04646 -0.06619 -0.08666 -0.20459 0.06089 108 3S 1.47218 -0.84481 -0.08471 0.52857 0.98937 109 3PX -0.49981 0.15916 -0.16593 0.79200 0.65630 110 3PY 0.03265 -0.55667 0.09537 -0.32365 -0.21761 111 3PZ 0.21335 -0.44722 -0.29481 -0.70241 0.56478 112 4XX -0.00863 -0.00149 0.00973 -0.00695 -0.01359 113 4YY -0.00892 0.00363 -0.00166 0.00533 0.00144 114 4ZZ -0.00590 -0.00086 -0.00674 -0.00565 0.00520 115 4XY 0.00327 -0.00146 -0.01022 -0.00471 0.00919 116 4XZ -0.00411 -0.00331 0.00430 -0.00581 -0.02178 117 4YZ -0.00133 0.00426 -0.01346 0.00461 0.00889 118 14 H 1S -0.01625 -0.02401 -0.06115 -0.04904 0.06481 119 2S -0.34141 -0.39925 -0.36262 -1.25346 0.14360 120 15 H 1S -0.02798 -0.00737 0.01033 0.02043 0.04024 121 2S -1.18353 0.40912 -0.00521 0.73883 0.06644 122 16 C 1S 0.08774 -0.01911 0.00820 0.02269 -0.04450 123 2S -0.08616 -0.03222 -0.01091 -0.01190 0.02680 124 2PX 0.14725 -0.10590 -0.07206 -0.15043 0.09751 125 2PY -0.04497 -0.05442 -0.00274 -0.10555 0.04456 126 2PZ -0.04645 0.06529 -0.08696 0.20853 0.04565 127 3S -1.47110 0.84568 -0.08861 -0.45550 1.01204 128 3PX 0.50021 -0.16021 -0.16600 -0.74320 0.70616 129 3PY 0.03233 -0.55636 -0.09104 -0.30510 0.25452 130 3PZ -0.21347 0.44549 -0.29730 0.74185 0.51138 131 4XX 0.00864 0.00157 0.00970 0.00593 -0.01410 132 4YY 0.00892 -0.00364 -0.00163 -0.00520 0.00208 133 4ZZ 0.00587 0.00078 -0.00679 0.00603 0.00464 134 4XY 0.00330 -0.00138 0.01022 -0.00534 -0.00889 135 4XZ 0.00409 0.00332 0.00429 0.00420 -0.02211 136 4YZ -0.00132 0.00438 0.01341 0.00396 -0.00922 137 17 H 1S 0.01608 0.02346 -0.06133 0.05367 0.06055 138 2S 0.33979 0.39546 -0.36546 1.26108 0.04987 139 18 H 1S 0.02807 0.00758 0.01012 -0.01748 0.04124 140 2S 1.18367 -0.40872 -0.00566 -0.73261 0.11482 141 19 O 1S -0.00010 0.00069 0.00820 -0.00047 0.00929 142 2S 0.00327 0.00879 -0.00042 -0.01735 -0.02741 143 2PX -0.02430 -0.02882 -0.15003 0.02292 0.05718 144 2PY 0.03292 -0.00515 0.14795 0.03175 0.00619 145 2PZ 0.02514 -0.03278 -0.11234 0.04610 -0.01860 146 3S -0.00744 -0.05851 -0.14909 0.09099 -0.06355 147 3PX -0.05615 -0.05219 -0.28429 -0.02671 0.07493 148 3PY 0.04110 0.04405 0.28976 0.00755 0.01620 149 3PZ 0.02814 -0.06621 -0.22930 0.04964 -0.02777 150 4XX -0.00244 0.00368 0.00272 -0.00219 0.00261 151 4YY -0.00296 0.00137 0.00827 -0.00890 -0.00322 152 4ZZ 0.00799 0.00102 0.00478 0.00040 -0.00022 153 4XY 0.00517 -0.00068 0.00006 0.00499 0.00097 154 4XZ 0.00312 -0.00130 -0.00604 0.00474 0.00192 155 4YZ 0.00420 -0.00004 -0.00568 0.00376 -0.00040 156 20 O 1S 0.00027 -0.00065 0.00820 0.00122 0.00925 157 2S -0.00356 -0.00885 -0.00029 0.01515 -0.02860 158 2PX 0.02388 0.02742 -0.15048 -0.01838 0.05817 159 2PY 0.03210 -0.00640 -0.14778 0.03119 -0.00871 160 2PZ -0.02511 0.03182 -0.11282 -0.04715 -0.01583 161 3S 0.00525 0.05771 -0.14972 -0.09624 -0.05710 162 3PX 0.05525 0.04937 -0.28506 0.03261 0.07182 163 3PY 0.03940 0.04145 -0.28993 0.00627 -0.01726 164 3PZ -0.02804 0.06437 -0.23021 -0.05123 -0.02524 165 4XX 0.00249 -0.00368 0.00276 0.00239 0.00249 166 4YY 0.00299 -0.00133 0.00828 0.00863 -0.00386 167 4ZZ -0.00795 -0.00102 0.00480 -0.00039 -0.00017 168 4XY 0.00521 -0.00068 -0.00005 0.00492 -0.00136 169 4XZ -0.00317 0.00123 -0.00604 -0.00456 0.00226 170 4YZ 0.00420 -0.00001 0.00569 0.00377 0.00011 171 21 C 1S -0.00013 -0.00037 -0.09251 -0.00053 -0.01459 172 2S 0.00020 0.00064 0.16671 0.00073 0.02136 173 2PX 0.00013 -0.00017 -0.09387 -0.00130 -0.03323 174 2PY -0.01933 0.01878 -0.00009 -0.03374 0.00086 175 2PZ -0.00096 -0.00049 -0.04569 0.00370 0.10005 176 3S 0.00158 0.00507 1.24168 0.00717 0.19836 177 3PX 0.00035 -0.00094 -0.37464 -0.00609 -0.16018 178 3PY 0.10651 0.14106 -0.00067 -0.01107 -0.00095 179 3PZ -0.00271 -0.00164 -0.19044 0.00869 0.23563 180 4XX 0.00000 0.00006 0.01385 -0.00008 -0.00173 181 4YY -0.00005 -0.00010 -0.02296 0.00012 0.00290 182 4ZZ 0.00005 0.00004 0.00629 -0.00021 -0.00559 183 4XY -0.00137 -0.00060 0.00000 0.00013 -0.00003 184 4XZ -0.00004 -0.00005 -0.01223 0.00004 0.00113 185 4YZ 0.00517 -0.00182 -0.00001 0.00364 -0.00015 186 22 H 1S -0.00001 0.00018 0.04983 -0.00020 -0.00446 187 2S -0.00248 -0.00215 -0.26544 0.00674 0.17479 188 23 H 1S 0.00021 0.00011 0.00787 -0.00150 -0.04049 189 2S 0.00275 -0.00064 -0.49399 -0.01625 -0.43994 61 62 63 64 65 V V V V V Eigenvalues -- 0.24620 0.30902 0.31326 0.32776 0.36081 1 1 C 1S -0.00958 -0.04245 -0.06266 0.02352 -0.01311 2 2S 0.01349 0.04250 0.03096 -0.03271 0.00376 3 2PX -0.11938 0.07765 -0.04780 0.03537 0.01064 4 2PY -0.04828 -0.18705 0.04924 0.01203 0.02885 5 2PZ -0.10810 -0.01965 -0.14283 0.04239 -0.04887 6 3S 0.26782 1.29061 2.03017 -0.67985 0.54486 7 3PX -0.36646 0.28927 -0.37587 0.12867 -0.05801 8 3PY -0.29816 -1.34488 0.72256 0.23458 -0.15302 9 3PZ -0.53821 0.08560 -1.14714 0.32538 -0.41436 10 4XX -0.00397 0.00610 0.00316 0.00156 -0.00583 11 4YY -0.00520 -0.02138 0.00629 0.00186 0.00663 12 4ZZ 0.00861 0.01247 -0.02151 -0.00587 -0.00080 13 4XY -0.00524 -0.00139 0.01272 0.00262 0.00100 14 4XZ -0.00137 0.01742 -0.00237 -0.00157 0.01060 15 4YZ -0.00424 0.00165 0.03034 0.00049 -0.00275 16 2 C 1S -0.00755 -0.05418 0.05287 -0.01456 0.00336 17 2S 0.02700 0.05874 -0.04632 -0.00772 0.05231 18 2PX 0.03133 -0.17793 -0.08343 -0.03467 -0.01098 19 2PY -0.05547 -0.03040 0.11813 0.01643 -0.00554 20 2PZ -0.03140 0.01013 -0.23073 0.00370 0.01706 21 3S -0.14550 1.38422 -1.49974 0.48351 -0.40551 22 3PX -0.08193 -0.68021 -0.55345 0.03261 -0.04573 23 3PY -0.17054 -0.09196 0.85432 -0.25311 0.19896 24 3PZ -0.41034 -0.16517 -1.39465 0.19355 -0.21409 25 4XX 0.00225 -0.00917 -0.00158 0.01277 -0.00581 26 4YY -0.00497 0.01938 -0.00147 -0.00765 0.00220 27 4ZZ 0.00124 -0.01642 0.01041 -0.00636 0.00629 28 4XY -0.01349 -0.00899 -0.00616 0.01141 0.01238 29 4XZ 0.00319 -0.01233 -0.00201 0.00072 0.00370 30 4YZ -0.01961 -0.01481 -0.01662 0.00287 -0.00762 31 3 C 1S 0.00729 0.05323 0.05378 0.01475 -0.00336 32 2S -0.02667 -0.05796 -0.04728 0.00755 -0.05225 33 2PX -0.03308 0.17957 -0.08042 0.03411 0.01078 34 2PY -0.05354 -0.02837 -0.11874 0.01613 -0.00538 35 2PZ 0.03026 -0.00616 -0.23088 -0.00493 -0.01711 36 3S 0.15005 -1.35761 -1.52338 -0.48905 0.40523 37 3PX 0.07422 0.69051 -0.54154 -0.03498 0.04534 38 3PY -0.16105 -0.07720 -0.85584 -0.25600 0.19935 39 3PZ 0.40440 0.18928 -1.39193 -0.19955 0.21418 40 4XX -0.00230 0.00922 -0.00137 -0.01276 0.00582 41 4YY 0.00494 -0.01935 -0.00184 0.00766 -0.00221 42 4ZZ -0.00117 0.01620 0.01068 0.00638 -0.00628 43 4XY -0.01345 -0.00909 0.00598 0.01142 0.01237 44 4XZ -0.00316 0.01237 -0.00179 -0.00070 -0.00371 45 4YZ -0.01955 -0.01509 0.01638 0.00293 -0.00762 46 4 C 1S 0.00934 0.04356 -0.06185 -0.02378 0.01310 47 2S -0.01320 -0.04308 0.03015 0.03296 -0.00370 48 2PX 0.11984 -0.07673 -0.04928 -0.03570 -0.01065 49 2PY -0.04949 -0.18617 -0.05267 0.01184 0.02892 50 2PZ 0.10885 0.02230 -0.14235 -0.04279 0.04891 51 3S -0.26055 -1.32599 2.00606 0.68835 -0.54479 52 3PX 0.36968 -0.28212 -0.38123 -0.13027 0.05835 53 3PY -0.30260 -1.33207 -0.74779 0.23102 -0.15304 54 3PZ 0.54140 -0.06515 -1.14814 -0.32995 0.41434 55 4XX 0.00400 -0.00615 0.00307 -0.00155 0.00582 56 4YY 0.00509 0.02127 0.00665 -0.00182 -0.00662 57 4ZZ -0.00854 -0.01208 -0.02172 0.00579 0.00080 58 4XY -0.00520 -0.00120 -0.01274 0.00254 0.00100 59 4XZ 0.00149 -0.01739 -0.00266 0.00156 -0.01059 60 4YZ -0.00435 0.00217 -0.03031 0.00035 -0.00275 61 5 H 1S 0.01234 0.06609 0.07578 0.00975 0.02510 62 2S 0.72438 0.16722 0.18026 -0.14601 0.17475 63 6 H 1S -0.01207 -0.06741 0.07460 -0.00937 -0.02510 64 2S -0.73292 -0.17035 0.17723 0.14621 -0.17490 65 7 C 1S -0.00420 0.01459 -0.00809 0.00864 0.11225 66 2S 0.01687 -0.01427 0.02838 0.03134 -0.11061 67 2PX 0.03010 -0.02589 0.00643 0.18377 -0.15312 68 2PY 0.02929 0.02673 -0.00389 0.24386 0.19595 69 2PZ -0.02109 0.08460 -0.04138 0.09691 -0.21323 70 3S -0.04243 -0.32999 0.19014 -0.97537 -2.60200 71 3PX 0.13799 0.16013 -0.05250 0.73845 -1.05127 72 3PY 0.18385 0.14038 0.09697 1.66677 2.06289 73 3PZ -0.02690 0.20692 0.01015 0.27069 -0.88677 74 4XX -0.00313 -0.00036 0.00192 -0.01001 -0.00556 75 4YY 0.00321 0.00564 0.00559 0.02376 0.02722 76 4ZZ 0.00163 0.00132 -0.00292 -0.00221 -0.01325 77 4XY -0.00073 0.00153 -0.00810 0.00443 0.00111 78 4XZ -0.00399 0.00164 0.00493 -0.01471 0.00926 79 4YZ -0.00213 -0.00020 0.00150 -0.00156 -0.00571 80 8 H 1S 0.00363 0.02755 0.00666 -0.01371 0.07833 81 2S -0.12641 0.28868 -0.27418 -0.40315 -1.20042 82 9 C 1S 0.00425 -0.01439 -0.00837 -0.00866 -0.11226 83 2S -0.01688 0.01367 0.02889 -0.03128 0.11062 84 2PX -0.03065 0.02550 0.00763 -0.18341 0.15341 85 2PY 0.02953 0.02687 0.00335 0.24398 0.19572 86 2PZ 0.02039 -0.08397 -0.04264 -0.09681 0.21347 87 3S 0.04242 0.32586 0.19285 0.97592 2.60205 88 3PX -0.13817 -0.15928 -0.05238 -0.73803 1.05229 89 3PY 0.18350 0.14268 -0.10109 1.66699 2.06181 90 3PZ 0.02638 -0.20688 0.00743 -0.26969 0.88826 91 4XX 0.00317 0.00034 0.00189 0.01004 0.00555 92 4YY -0.00321 -0.00574 0.00559 -0.02375 -0.02721 93 4ZZ -0.00165 -0.00126 -0.00295 0.00218 0.01324 94 4XY -0.00078 0.00135 0.00811 0.00446 0.00113 95 4XZ 0.00402 -0.00172 0.00484 0.01471 -0.00925 96 4YZ -0.00219 -0.00019 -0.00149 -0.00160 -0.00573 97 10 H 1S -0.00363 -0.02760 0.00613 0.01370 -0.07844 98 2S 0.12492 -0.28311 -0.28159 0.40187 1.20094 99 11 H 1S 0.03891 -0.08074 -0.02136 0.03610 -0.00352 100 2S -0.07735 0.13815 -0.41061 0.05171 0.10878 101 12 H 1S -0.03882 0.08115 -0.01975 -0.03616 0.00339 102 2S 0.08641 -0.13174 -0.41250 -0.05280 -0.10828 103 13 C 1S -0.05913 -0.01682 0.01238 -0.00694 -0.00835 104 2S 0.05755 0.02198 -0.00983 -0.01219 0.01308 105 2PX 0.14247 0.11273 -0.01217 -0.09775 -0.00193 106 2PY 0.29672 -0.16011 0.06676 -0.02792 -0.01771 107 2PZ 0.02813 0.22689 -0.02247 -0.02857 -0.03887 108 3S 1.10407 0.26145 -0.50989 0.31811 0.07693 109 3PX 0.58563 0.51365 -0.10476 -0.07471 0.06462 110 3PY 1.32307 -0.63307 0.29429 -0.10436 -0.09056 111 3PZ 0.15316 0.94557 0.16543 -0.00466 -0.14711 112 4XX 0.00657 0.00255 -0.00217 0.01206 -0.00277 113 4YY -0.02615 0.00955 0.01142 0.00063 0.00019 114 4ZZ 0.01182 -0.01300 -0.00886 -0.01075 -0.00126 115 4XY -0.00504 -0.00246 -0.02332 0.00283 0.00107 116 4XZ -0.00488 -0.01263 -0.00495 -0.00763 -0.00043 117 4YZ -0.00358 -0.00340 -0.00086 0.00120 -0.00084 118 14 H 1S 0.04635 -0.01679 -0.03067 -0.05354 -0.00452 119 2S 0.27125 0.56695 0.21840 -0.25594 -0.22462 120 15 H 1S 0.04808 0.01581 -0.04361 0.03538 -0.00843 121 2S 0.64254 -0.21939 0.05414 -0.27895 0.02780 122 16 C 1S 0.05960 0.01657 0.01258 0.00701 0.00836 123 2S -0.05787 -0.02183 -0.01015 0.01204 -0.01312 124 2PX -0.14323 -0.11242 -0.01418 0.09738 0.00177 125 2PY 0.29630 -0.15904 -0.06984 -0.02776 -0.01758 126 2PZ -0.02913 -0.22633 -0.02664 0.02881 0.03887 127 3S -1.11495 -0.25151 -0.51223 -0.32049 -0.07704 128 3PX -0.59182 -0.51117 -0.11302 0.07347 -0.06479 129 3PY 1.32033 -0.62838 -0.30610 -0.10595 -0.09058 130 3PZ -0.16029 -0.94770 0.14795 0.00503 0.14676 131 4XX -0.00647 -0.00254 -0.00217 -0.01202 0.00278 132 4YY 0.02614 -0.00977 0.01121 -0.00065 -0.00021 133 4ZZ -0.01184 0.01319 -0.00863 0.01072 0.00126 134 4XY -0.00492 -0.00292 0.02328 0.00291 0.00110 135 4XZ 0.00511 0.01270 -0.00477 0.00759 0.00043 136 4YZ -0.00352 -0.00337 0.00079 0.00127 -0.00081 137 17 H 1S -0.04705 0.01724 -0.03038 0.05315 0.00444 138 2S -0.27136 -0.57068 0.20671 0.25692 0.22418 139 18 H 1S -0.04852 -0.01487 -0.04379 -0.03545 0.00845 140 2S -0.64352 0.21785 0.05866 0.27847 -0.02771 141 19 O 1S -0.00138 0.00119 0.00151 0.02359 -0.03924 142 2S 0.00490 0.01821 -0.00352 -0.05436 0.03334 143 2PX 0.04169 0.00281 -0.00347 0.21623 -0.16455 144 2PY -0.01433 0.00210 0.02452 -0.06558 -0.02541 145 2PZ 0.04518 0.00861 -0.00971 0.16654 -0.12801 146 3S -0.00053 -0.09495 -0.03523 -0.26962 0.84710 147 3PX 0.07992 0.05421 0.00878 0.49669 -0.33968 148 3PY -0.03676 -0.01114 0.00059 -0.17527 -0.32080 149 3PZ 0.08435 0.02307 0.00578 0.38040 -0.18923 150 4XX -0.00170 0.00603 -0.00186 0.00126 -0.01999 151 4YY 0.00171 0.00749 0.00107 0.00968 0.00064 152 4ZZ 0.00069 0.00459 0.00173 -0.00104 -0.01929 153 4XY -0.00031 0.00138 0.00141 -0.01678 -0.02190 154 4XZ -0.00029 -0.00129 -0.00115 0.00127 0.01214 155 4YZ -0.00106 -0.00624 0.00155 -0.01240 -0.01490 156 20 O 1S 0.00127 -0.00124 0.00157 -0.02359 0.03926 157 2S -0.00455 -0.01809 -0.00399 0.05425 -0.03346 158 2PX -0.04241 -0.00290 -0.00257 -0.21623 0.16465 159 2PY -0.01425 0.00263 -0.02421 -0.06550 -0.02563 160 2PZ -0.04510 -0.00863 -0.00907 -0.16654 0.12801 161 3S 0.00122 0.09580 -0.03460 0.26983 -0.84722 162 3PX -0.08080 -0.05453 0.00995 -0.49685 0.33963 163 3PY -0.03641 -0.01105 -0.00003 -0.17478 -0.32123 164 3PZ -0.08416 -0.02336 0.00706 -0.38046 0.18899 165 4XX 0.00167 -0.00601 -0.00196 -0.00130 0.01996 166 4YY -0.00166 -0.00750 0.00099 -0.00968 -0.00062 167 4ZZ -0.00068 -0.00462 0.00166 0.00100 0.01924 168 4XY -0.00030 0.00141 -0.00132 -0.01679 -0.02190 169 4XZ 0.00027 0.00128 -0.00111 -0.00128 -0.01216 170 4YZ -0.00107 -0.00622 -0.00161 -0.01242 -0.01492 171 21 C 1S 0.00007 0.00000 0.00013 0.00001 0.00000 172 2S -0.00012 0.00016 -0.01903 -0.00007 -0.00003 173 2PX 0.00018 -0.00012 0.01408 -0.00001 0.00006 174 2PY -0.06299 -0.01113 0.00018 -0.06472 0.29531 175 2PZ -0.00064 0.00035 -0.04376 -0.00014 0.00009 176 3S -0.00107 0.00004 -0.00772 -0.00008 0.00001 177 3PX 0.00075 0.00002 -0.00343 -0.00011 -0.00002 178 3PY -0.18096 -0.05536 0.00142 -0.85620 -0.19905 179 3PZ -0.00153 0.00072 -0.08606 -0.00064 -0.00011 180 4XX 0.00001 0.00000 -0.00003 -0.00001 0.00000 181 4YY -0.00003 0.00005 -0.00697 0.00000 -0.00001 182 4ZZ 0.00003 0.00001 -0.00002 -0.00001 0.00001 183 4XY -0.00488 -0.00230 0.00000 -0.00643 0.01142 184 4XZ -0.00002 0.00004 -0.00440 -0.00002 0.00001 185 4YZ -0.00274 0.00203 0.00004 -0.01036 0.01192 186 22 H 1S 0.00004 -0.00006 0.00643 0.00000 -0.00001 187 2S -0.00099 0.00047 -0.05362 -0.00011 -0.00003 188 23 H 1S 0.00024 -0.00005 0.00598 0.00004 0.00000 189 2S 0.00262 -0.00109 0.14206 0.00041 0.00007 66 67 68 69 70 V V V V V Eigenvalues -- 0.43472 0.46753 0.47746 0.49767 0.50620 1 1 C 1S 0.08999 -0.00608 0.04287 0.00797 0.00087 2 2S -0.01944 -0.03993 -0.01762 0.19417 0.30798 3 2PX 0.08153 -0.12754 0.03886 0.13929 -0.10161 4 2PY 0.18064 -0.10482 -0.19322 -0.25978 0.08404 5 2PZ 0.05702 0.14257 0.19093 0.08264 -0.10644 6 3S -3.41696 0.02627 -1.73543 -0.33435 -0.32337 7 3PX 0.68778 0.07311 0.66920 -0.13691 0.12074 8 3PY 2.42094 0.20928 -1.47766 0.33394 -0.13611 9 3PZ 1.20546 -0.15736 2.31317 -0.06540 0.10569 10 4XX -0.00385 0.00136 -0.00374 -0.01356 -0.00823 11 4YY 0.01171 0.01180 -0.01610 0.05873 0.03025 12 4ZZ -0.00647 -0.02650 0.01381 0.00082 0.04214 13 4XY 0.00301 0.01025 0.00272 0.00770 -0.00110 14 4XZ -0.00319 -0.00350 -0.00363 0.01045 0.03044 15 4YZ 0.01014 0.01757 0.00506 0.01026 -0.00335 16 2 C 1S -0.07682 0.00158 -0.04904 -0.00882 0.00266 17 2S 0.05748 -0.12480 -0.00542 -0.00241 0.00986 18 2PX -0.10944 -0.16602 0.14212 -0.12238 0.03539 19 2PY -0.12458 0.05641 -0.05976 0.02641 0.04089 20 2PZ -0.15267 -0.11041 0.13079 -0.06392 0.26936 21 3S 2.19612 0.12337 2.27315 0.17838 0.19384 22 3PX -0.77526 0.23616 0.97855 0.26917 -0.14200 23 3PY -1.78150 -0.09299 -1.05722 -0.19031 -0.14862 24 3PZ -0.19164 0.20534 2.15282 0.18743 -0.39214 25 4XX -0.00351 -0.00554 0.01501 0.01418 -0.02517 26 4YY -0.00196 0.00158 0.00762 -0.00442 0.00745 27 4ZZ 0.01167 -0.00888 -0.02368 -0.01330 0.01447 28 4XY -0.00463 -0.00013 0.00364 0.02059 -0.01848 29 4XZ 0.00927 -0.01175 0.00437 0.01327 0.00311 30 4YZ 0.01748 0.02110 0.01264 0.02548 -0.01699 31 3 C 1S 0.07682 0.00135 0.04902 -0.00884 0.00274 32 2S -0.05731 -0.12508 0.00474 -0.00233 0.00976 33 2PX 0.10989 -0.16514 -0.14358 -0.12225 0.03611 34 2PY -0.12449 -0.05643 -0.06022 -0.02644 -0.04091 35 2PZ 0.15263 -0.10930 -0.13097 -0.06356 0.26932 36 3S -2.19665 0.13585 -2.27130 0.18010 0.19130 37 3PX 0.77603 0.24390 -0.97676 0.26974 -0.14313 38 3PY -1.78153 0.09796 -1.05710 0.19117 0.14698 39 3PZ 0.19155 0.21941 -2.15060 0.18884 -0.39261 40 4XX 0.00354 -0.00545 -0.01506 0.01422 -0.02519 41 4YY 0.00197 0.00160 -0.00760 -0.00442 0.00746 42 4ZZ -0.01169 -0.00906 0.02364 -0.01331 0.01445 43 4XY -0.00464 0.00001 0.00361 -0.02063 0.01849 44 4XZ -0.00928 -0.01173 -0.00441 0.01329 0.00312 45 4YZ 0.01752 -0.02115 0.01248 -0.02549 0.01699 46 4 C 1S -0.08997 -0.00594 -0.04287 0.00800 0.00082 47 2S 0.01924 -0.04009 0.01751 0.19417 0.30799 48 2PX -0.08121 -0.12739 -0.03942 0.13925 -0.10120 49 2PY 0.18045 0.10630 -0.19244 0.25988 -0.08408 50 2PZ -0.05722 0.14384 -0.18995 0.08276 -0.10669 51 3S 3.41720 0.01961 1.73455 -0.33505 -0.32110 52 3PX -0.68949 0.07635 -0.66842 -0.13621 0.11977 53 3PY 2.42060 -0.19630 -1.47958 -0.33229 0.13666 54 3PZ -1.20572 -0.14411 -2.31314 -0.06375 0.10419 55 4XX 0.00387 0.00136 0.00375 -0.01358 -0.00824 56 4YY -0.01175 0.01166 0.01621 0.05875 0.03026 57 4ZZ 0.00648 -0.02644 -0.01398 0.00084 0.04216 58 4XY 0.00303 -0.01028 0.00266 -0.00774 0.00107 59 4XZ 0.00318 -0.00352 0.00365 0.01048 0.03043 60 4YZ 0.01015 -0.01760 0.00498 -0.01026 0.00338 61 5 H 1S 0.04636 0.01046 0.05831 0.08446 0.11411 62 2S -0.98636 -0.04813 -0.49703 0.01502 0.02408 63 6 H 1S -0.04635 0.01072 -0.05825 0.08460 0.11410 64 2S 0.98641 -0.04985 0.49671 0.01472 0.02481 65 7 C 1S 0.00834 -0.00247 0.00932 -0.00909 -0.02230 66 2S -0.03412 -0.19127 -0.07634 0.00257 0.09944 67 2PX -0.06244 0.00089 -0.16683 -0.12288 0.11367 68 2PY -0.04242 0.27001 -0.07298 -0.04096 0.20879 69 2PZ -0.00979 0.27017 -0.02420 0.09035 0.22679 70 3S -0.09462 0.00697 0.03264 -0.06615 -0.16966 71 3PX 0.15057 0.01508 0.12712 0.22526 -0.04145 72 3PY -0.10777 -0.35048 -0.18690 -0.05290 -0.27163 73 3PZ 0.02325 -0.40479 -0.04463 -0.01180 -0.23079 74 4XX 0.00382 0.00292 -0.00462 -0.01554 0.00393 75 4YY -0.00443 -0.06327 -0.00899 0.01634 -0.00326 76 4ZZ -0.00232 0.02402 0.00896 -0.01613 -0.01560 77 4XY 0.00241 0.00321 0.00577 0.01438 -0.01633 78 4XZ 0.00195 -0.02673 0.00145 -0.00694 -0.01463 79 4YZ 0.00146 -0.00091 0.00469 0.01033 -0.00467 80 8 H 1S 0.00276 -0.13714 0.00763 -0.05454 -0.10248 81 2S 0.21412 0.02780 0.26128 0.20123 -0.01969 82 9 C 1S -0.00833 -0.00234 -0.00931 -0.00902 -0.02237 83 2S 0.03437 -0.19164 0.07517 0.00242 0.09936 84 2PX 0.06215 0.00032 0.16613 -0.12295 0.11443 85 2PY -0.04197 -0.27009 -0.07449 0.04068 -0.20904 86 2PZ 0.00907 0.27003 0.02581 0.09048 0.22647 87 3S 0.09474 0.00416 -0.03270 -0.06770 -0.16794 88 3PX -0.15060 0.01415 -0.12652 0.22511 -0.04306 89 3PY -0.10836 0.34930 -0.18495 0.05154 0.27225 90 3PZ -0.02258 -0.40635 0.04175 -0.01216 -0.23010 91 4XX -0.00382 0.00283 0.00465 -0.01557 0.00389 92 4YY 0.00451 -0.06330 0.00862 0.01639 -0.00328 93 4ZZ 0.00231 0.02406 -0.00881 -0.01614 -0.01564 94 4XY 0.00239 -0.00324 0.00567 -0.01436 0.01633 95 4XZ -0.00190 -0.02677 -0.00162 -0.00696 -0.01468 96 4YZ 0.00146 0.00082 0.00466 -0.01029 0.00470 97 10 H 1S -0.00240 -0.13719 -0.00857 -0.05448 -0.10260 98 2S -0.21437 0.02790 -0.26110 0.20091 -0.02000 99 11 H 1S 0.08871 0.02993 -0.02492 -0.01837 0.05150 100 2S -0.72533 0.02371 -0.29801 0.06060 0.05012 101 12 H 1S -0.08864 0.02968 0.02518 -0.01842 0.05155 102 2S 0.72493 0.02293 0.29806 0.06046 0.05062 103 13 C 1S -0.05416 -0.00134 -0.00890 -0.00334 0.00071 104 2S -0.01818 -0.03999 -0.00078 0.04750 0.02170 105 2PX 0.11379 -0.05399 -0.10434 0.11671 -0.10690 106 2PY -0.04429 -0.15989 0.18964 -0.17191 0.16987 107 2PZ 0.04031 0.08184 -0.03948 0.08798 0.11226 108 3S 1.79445 0.13583 0.13964 -0.04638 -0.15447 109 3PX 1.34954 0.03455 -0.37567 -0.10944 0.06735 110 3PY 0.26205 0.12851 1.18467 0.18675 -0.20197 111 3PZ 1.16783 -0.13753 0.06796 -0.13991 -0.13580 112 4XX -0.01724 0.02594 0.01824 0.00812 0.00930 113 4YY 0.00317 -0.02828 -0.00736 -0.02265 0.03453 114 4ZZ 0.01102 -0.00268 -0.00913 0.01596 -0.04233 115 4XY -0.00190 0.00532 -0.00858 -0.00666 0.02811 116 4XZ -0.02369 0.00136 -0.00893 0.01613 -0.03115 117 4YZ 0.00127 -0.01791 0.00043 -0.00547 -0.01056 118 14 H 1S 0.06780 -0.05928 -0.05131 0.02138 -0.14992 119 2S 0.27923 -0.05189 0.24830 -0.05004 0.05890 120 15 H 1S 0.04343 0.07755 0.05856 -0.00932 0.14165 121 2S 0.26223 -0.06258 -0.05036 0.05249 -0.06758 122 16 C 1S 0.05416 -0.00135 0.00888 -0.00335 0.00075 123 2S 0.01823 -0.04011 0.00059 0.04735 0.02168 124 2PX -0.11369 -0.05515 0.10426 0.11634 -0.10708 125 2PY -0.04449 0.15918 0.19104 0.17192 -0.16937 126 2PZ -0.04056 0.08112 0.03972 0.08781 0.11235 127 3S -1.79421 0.13558 -0.13864 -0.04583 -0.15496 128 3PX -1.34842 0.03118 0.37605 -0.10934 0.06679 129 3PY 0.26157 -0.13630 1.18337 -0.18780 0.20204 130 3PZ -1.16869 -0.13878 -0.06959 -0.13966 -0.13676 131 4XX 0.01713 0.02610 -0.01807 0.00811 0.00932 132 4YY -0.00314 -0.02824 0.00710 -0.02264 0.03462 133 4ZZ -0.01092 -0.00286 0.00918 0.01595 -0.04240 134 4XY -0.00191 -0.00532 -0.00854 0.00667 -0.02814 135 4XZ 0.02373 0.00136 0.00892 0.01613 -0.03099 136 4YZ 0.00128 0.01795 0.00046 0.00551 0.01047 137 17 H 1S -0.06784 -0.06000 0.05121 0.02130 -0.15005 138 2S -0.27891 -0.05147 -0.24880 -0.04982 0.05846 139 18 H 1S -0.04331 0.07800 -0.05809 -0.00932 0.14149 140 2S -0.26236 -0.06337 0.04994 0.05238 -0.06767 141 19 O 1S -0.00411 0.01270 -0.00707 -0.00148 0.00873 142 2S 0.02508 -0.01887 0.00499 -0.13397 -0.11239 143 2PX -0.06848 0.07197 -0.06788 -0.05702 -0.00089 144 2PY 0.01795 -0.07672 0.02340 0.06575 0.15291 145 2PZ -0.01148 0.05534 -0.04973 -0.00246 0.09811 146 3S -0.00386 -0.27557 0.13764 0.55010 0.35301 147 3PX -0.02737 -0.08554 -0.02724 -0.02365 -0.04958 148 3PY 0.01158 0.26494 -0.01124 -0.21461 -0.07708 149 3PZ -0.00066 0.03527 0.00385 0.05743 0.01755 150 4XX -0.00129 0.03463 -0.00538 -0.04664 -0.00608 151 4YY 0.00856 -0.05692 0.00547 0.01438 -0.00596 152 4ZZ 0.00326 0.02028 -0.01025 -0.06250 -0.02920 153 4XY -0.00654 0.01782 -0.02271 -0.02887 0.00219 154 4XZ 0.00233 -0.01744 -0.00450 0.01178 0.03758 155 4YZ -0.00788 0.01936 -0.01906 -0.01527 -0.00195 156 20 O 1S 0.00407 0.01265 0.00712 -0.00148 0.00873 157 2S -0.02481 -0.01905 -0.00489 -0.13401 -0.11245 158 2PX 0.06829 0.07188 0.06814 -0.05691 -0.00083 159 2PY 0.01789 0.07658 0.02400 -0.06553 -0.15322 160 2PZ 0.01134 0.05519 0.05013 -0.00259 0.09815 161 3S 0.00380 -0.27356 -0.13966 0.55017 0.35353 162 3PX 0.02755 -0.08610 0.02661 -0.02372 -0.04935 163 3PY 0.01192 -0.26448 -0.01292 0.21469 0.07715 164 3PZ 0.00055 0.03493 -0.00356 0.05758 0.01754 165 4XX 0.00128 0.03457 0.00560 -0.04664 -0.00606 166 4YY -0.00842 -0.05692 -0.00575 0.01430 -0.00596 167 4ZZ -0.00323 0.02013 0.01039 -0.06250 -0.02919 168 4XY -0.00652 -0.01775 -0.02279 0.02886 -0.00221 169 4XZ -0.00234 -0.01747 0.00432 0.01177 0.03767 170 4YZ -0.00785 -0.01935 -0.01917 0.01533 0.00195 171 21 C 1S 0.00000 0.00308 0.00002 -0.00517 -0.01468 172 2S 0.00018 -0.27366 -0.00083 0.24898 0.14804 173 2PX 0.00000 0.26049 0.00084 -0.50201 -0.29234 174 2PY 0.12260 -0.00074 0.26907 0.00046 -0.00011 175 2PZ -0.00004 0.27986 0.00110 -0.29474 -0.07508 176 3S -0.00034 0.71539 0.00217 -0.69130 -0.23220 177 3PX 0.00013 -0.54063 -0.00162 1.12702 0.48609 178 3PY -0.07224 0.00115 -0.31062 -0.00069 0.00027 179 3PZ 0.00042 -0.61852 -0.00222 0.51168 0.00724 180 4XX 0.00004 -0.02517 -0.00007 -0.01835 -0.01780 181 4YY -0.00003 0.02879 0.00009 -0.02632 -0.00708 182 4ZZ 0.00000 0.00225 0.00002 0.02402 0.00681 183 4XY 0.00473 -0.00001 0.01032 0.00000 -0.00001 184 4XZ 0.00000 -0.00835 -0.00001 0.03347 -0.00594 185 4YZ 0.00695 0.00000 0.00662 -0.00001 -0.00002 186 22 H 1S 0.00008 -0.00375 -0.00003 -0.20607 -0.09989 187 2S 0.00001 -0.01419 -0.00009 -0.14201 -0.08848 188 23 H 1S -0.00007 0.07311 0.00025 -0.02605 0.01989 189 2S -0.00022 0.01712 0.00011 0.12013 0.08823 71 72 73 74 75 V V V V V Eigenvalues -- 0.52494 0.53579 0.53752 0.56729 0.56855 1 1 C 1S 0.00201 0.00165 0.00284 0.01139 -0.01657 2 2S -0.19550 -0.04152 -0.17979 -0.07981 -0.10246 3 2PX 0.04464 -0.10655 0.26765 0.05135 0.27007 4 2PY 0.00253 -0.06879 0.12373 -0.21259 -0.27139 5 2PZ 0.09148 0.13326 0.01080 0.06987 -0.01766 6 3S 0.27784 -0.39151 0.20111 -0.04358 0.43027 7 3PX 0.00590 0.36108 -0.21900 0.02986 -0.29524 8 3PY -0.00548 -0.08001 -0.17955 0.24353 0.17102 9 3PZ -0.16195 0.45137 -0.08007 0.05450 -0.17315 10 4XX 0.00039 0.00583 0.00385 -0.01165 0.01249 11 4YY -0.02586 -0.01567 -0.04275 0.01573 -0.05880 12 4ZZ 0.00105 -0.00996 0.01353 -0.00701 0.01247 13 4XY -0.00183 -0.00255 -0.00136 -0.02307 0.00799 14 4XZ -0.01178 -0.00241 0.02137 -0.02716 -0.03087 15 4YZ 0.01747 0.00294 0.03176 -0.02855 0.00543 16 2 C 1S 0.00481 -0.02002 -0.00753 -0.03719 -0.00100 17 2S -0.00195 0.01685 -0.10694 0.00262 -0.02093 18 2PX 0.12314 -0.05292 0.04970 0.08695 0.22269 19 2PY -0.07525 -0.02655 0.04985 -0.14111 -0.14121 20 2PZ -0.18777 -0.04336 -0.00251 -0.13176 -0.30783 21 3S -0.37193 0.62536 -0.03794 -0.03375 -0.84056 22 3PX -0.29082 0.17928 0.04093 -0.09674 -0.35774 23 3PY 0.34250 -0.35225 0.11024 -0.00565 0.68006 24 3PZ 0.36495 0.44870 -0.10620 0.39644 0.52408 25 4XX -0.00614 0.00676 -0.01510 0.02129 0.02054 26 4YY 0.02539 -0.00378 0.02654 -0.05396 -0.01594 27 4ZZ -0.01149 -0.00329 -0.04155 -0.00466 -0.02912 28 4XY -0.01821 0.01640 -0.02433 -0.04270 -0.04522 29 4XZ -0.02489 -0.00261 -0.03988 -0.04049 -0.03792 30 4YZ 0.01719 0.00374 -0.01603 0.01785 0.00182 31 3 C 1S 0.00485 0.02013 -0.00733 -0.03718 -0.00005 32 2S -0.00198 -0.01591 -0.10705 0.00195 0.02176 33 2PX 0.12275 0.05202 0.04936 0.09393 -0.21987 34 2PY 0.07509 -0.02618 -0.05035 0.14528 -0.13618 35 2PZ -0.18789 0.04342 -0.00164 -0.14027 0.30438 36 3S -0.37415 -0.62488 -0.04326 -0.05728 0.83797 37 3PX -0.29138 -0.17914 0.04050 -0.10783 0.35367 38 3PY -0.34326 -0.35146 -0.11312 -0.01360 0.67797 39 3PZ 0.36297 -0.44789 -0.11200 0.41072 -0.51360 40 4XX -0.00618 -0.00659 -0.01522 0.02174 -0.01979 41 4YY 0.02539 0.00351 0.02662 -0.05431 0.01414 42 4ZZ -0.01145 0.00371 -0.04146 -0.00547 0.02916 43 4XY 0.01817 0.01607 0.02440 0.04401 -0.04400 44 4XZ -0.02491 0.00305 -0.03982 -0.04155 0.03685 45 4YZ -0.01718 0.00360 0.01604 -0.01797 0.00136 46 4 C 1S 0.00196 -0.00170 0.00281 0.01099 0.01690 47 2S -0.19546 0.04329 -0.17917 -0.08269 0.10109 48 2PX 0.04463 0.10394 0.26817 0.05947 -0.26828 49 2PY -0.00275 -0.06760 -0.12460 0.21995 -0.26494 50 2PZ 0.09129 -0.13346 0.00953 0.06900 0.01908 51 3S 0.27968 0.38982 0.20494 -0.03184 -0.43117 52 3PX 0.00499 -0.35909 -0.22247 0.02112 0.29580 53 3PY 0.00435 -0.08209 0.17877 -0.24843 0.16377 54 3PZ -0.16454 -0.45064 -0.08478 0.05004 0.17480 55 4XX 0.00038 -0.00583 0.00380 -0.01138 -0.01283 56 4YY -0.02582 0.01609 -0.04253 0.01415 0.05939 57 4ZZ 0.00104 0.00976 0.01360 -0.00658 -0.01263 58 4XY 0.00184 -0.00259 0.00139 0.02280 0.00871 59 4XZ -0.01176 0.00223 0.02146 -0.02803 0.03010 60 4YZ -0.01746 0.00323 -0.03170 0.02838 0.00643 61 5 H 1S -0.00732 -0.05313 0.15244 -0.14083 -0.11451 62 2S -0.05324 -0.24455 -0.08371 0.02579 -0.00588 63 6 H 1S -0.00733 0.05165 0.15303 -0.14374 0.10987 64 2S -0.05245 0.24539 -0.08110 0.02551 0.00717 65 7 C 1S -0.01609 0.05060 -0.00857 -0.01021 -0.00711 66 2S -0.03239 -0.12955 -0.21409 -0.21879 -0.21819 67 2PX 0.40168 -0.10956 -0.19735 -0.03364 0.18746 68 2PY 0.14278 0.07049 0.12595 0.01394 0.03608 69 2PZ -0.08809 -0.09656 0.10242 -0.02507 -0.17696 70 3S -0.01695 -0.86877 0.19081 0.42081 0.93086 71 3PX -0.47092 -0.19284 0.36146 0.07475 -0.31949 72 3PY -0.25003 0.62923 -0.22186 0.04661 -0.22747 73 3PZ 0.18962 -0.20314 -0.01506 0.07353 0.76467 74 4XX -0.01052 0.00205 0.00604 0.01361 -0.00383 75 4YY -0.01631 0.00538 -0.04120 -0.03098 0.00079 76 4ZZ -0.00290 0.00112 0.00293 -0.01129 -0.02009 77 4XY -0.03047 -0.01487 0.02982 -0.00244 0.00450 78 4XZ -0.01495 0.01806 -0.02115 -0.01816 -0.00540 79 4YZ -0.02097 -0.01061 0.01795 0.04241 -0.00401 80 8 H 1S 0.03655 0.09968 -0.11243 -0.14713 0.02412 81 2S 0.10794 -0.30935 0.20420 0.03777 0.19166 82 9 C 1S -0.01615 -0.05049 -0.00908 -0.01041 0.00680 83 2S -0.03190 0.13141 -0.21257 -0.22479 0.21275 84 2PX 0.40235 0.11064 -0.19764 -0.02732 -0.18698 85 2PY -0.14317 0.07209 -0.12436 -0.01555 0.03596 86 2PZ -0.08826 0.09564 0.10357 -0.02978 0.17675 87 3S -0.01764 0.86763 0.19859 0.44758 -0.91864 88 3PX -0.47106 0.19065 0.36604 0.06280 0.31864 89 3PY 0.24917 0.62588 0.22809 -0.03883 -0.22940 90 3PZ 0.18972 0.20354 -0.01403 0.09518 -0.76330 91 4XX -0.01051 -0.00211 0.00609 0.01335 0.00426 92 4YY -0.01631 -0.00493 -0.04133 -0.03078 -0.00151 93 4ZZ -0.00290 -0.00118 0.00301 -0.01195 0.01962 94 4XY 0.03046 -0.01466 -0.02996 0.00228 0.00480 95 4XZ -0.01496 -0.01786 -0.02130 -0.01834 0.00492 96 4YZ 0.02096 -0.01050 -0.01812 -0.04227 -0.00527 97 10 H 1S 0.03617 -0.09882 -0.11353 -0.14601 -0.02849 98 2S 0.10719 0.30723 0.20778 0.04316 -0.19157 99 11 H 1S 0.04389 0.02629 0.10655 -0.33599 0.14650 100 2S -0.10880 -0.10379 -0.20415 0.15888 0.17178 101 12 H 1S 0.04385 -0.02725 0.10607 -0.33173 -0.15685 102 2S -0.10872 0.10562 -0.20313 0.16366 -0.16710 103 13 C 1S 0.00237 -0.01353 0.00315 0.01159 0.00021 104 2S -0.12210 0.03197 -0.13310 -0.05463 0.11589 105 2PX -0.23184 -0.04365 -0.17658 -0.21031 0.26181 106 2PY -0.13989 0.06179 0.05198 0.39230 -0.01109 107 2PZ -0.07479 -0.01288 -0.32950 -0.00585 0.18614 108 3S 0.21768 0.12420 0.19126 0.36317 -0.63476 109 3PX 0.29148 0.16330 0.20239 0.24620 -0.64306 110 3PY 0.19404 0.19064 -0.07978 -0.58890 -0.15439 111 3PZ 0.04927 0.12988 0.40418 -0.09728 -0.47384 112 4XX 0.03038 0.00512 -0.04425 -0.00852 0.00321 113 4YY -0.04413 -0.00456 -0.01146 0.05938 0.00393 114 4ZZ 0.00284 -0.00160 0.03423 -0.03002 -0.01031 115 4XY 0.00969 0.00006 -0.00460 -0.01481 0.00078 116 4XZ -0.01674 -0.01689 -0.00210 0.01231 0.00274 117 4YZ -0.01562 0.00087 0.03410 -0.02827 0.00127 118 14 H 1S -0.00765 -0.01707 0.21319 -0.12635 -0.08497 119 2S -0.03421 0.03165 -0.09107 -0.03701 -0.05865 120 15 H 1S 0.10641 0.03755 -0.09725 -0.07041 0.04856 121 2S -0.11153 0.00431 0.06548 0.02826 0.00563 122 16 C 1S 0.00240 0.01347 0.00328 0.01163 0.00010 123 2S -0.12215 -0.03054 -0.13356 -0.05199 -0.11717 124 2PX -0.23144 0.04573 -0.17621 -0.20286 -0.26762 125 2PY 0.14039 0.06304 -0.05190 -0.39086 -0.02193 126 2PZ -0.07545 0.01603 -0.32982 -0.00040 -0.18622 127 3S 0.21763 -0.12655 0.19037 0.34719 0.64428 128 3PX 0.29153 -0.16533 0.20124 0.22884 0.64957 129 3PY -0.19286 0.18865 0.08246 0.59132 -0.13831 130 3PZ 0.05000 -0.13389 0.40338 -0.11080 0.47140 131 4XX 0.03044 -0.00474 -0.04422 -0.00858 -0.00331 132 4YY -0.04405 0.00456 -0.01153 0.05961 -0.00227 133 4ZZ 0.00273 0.00138 0.03425 -0.03034 0.00937 134 4XY -0.00976 0.00008 0.00460 0.01487 0.00135 135 4XZ -0.01672 0.01691 -0.00210 0.01249 -0.00252 136 4YZ 0.01569 0.00118 -0.03403 0.02810 0.00226 137 17 H 1S -0.00780 0.01516 0.21323 -0.12847 0.08081 138 2S -0.03477 -0.03062 -0.09135 -0.03855 0.05802 139 18 H 1S 0.10655 -0.03657 -0.09735 -0.06919 -0.05045 140 2S -0.11159 -0.00478 0.06515 0.02936 -0.00480 141 19 O 1S 0.00247 -0.00900 0.00657 0.00549 0.00433 142 2S -0.13352 0.07647 0.02436 -0.03790 0.03429 143 2PX 0.08359 -0.00666 -0.09152 -0.02309 -0.00273 144 2PY 0.17442 -0.25729 -0.00205 -0.05907 -0.00291 145 2PZ -0.05333 -0.03712 0.06524 -0.01202 -0.01314 146 3S 0.51813 -0.38288 -0.18169 -0.06850 -0.23183 147 3PX 0.02353 -0.26077 0.04204 0.05220 0.14738 148 3PY -0.15352 0.05932 0.07121 0.04813 0.04197 149 3PZ -0.10374 -0.18265 0.07647 0.06474 -0.01289 150 4XX -0.02842 -0.00647 0.00670 -0.01917 -0.00327 151 4YY -0.00292 -0.00689 0.01245 -0.00945 0.01315 152 4ZZ -0.03586 0.00750 0.01452 -0.00335 0.02043 153 4XY 0.01156 0.04384 -0.01183 -0.01069 -0.00946 154 4XZ 0.04185 -0.04979 -0.01293 -0.01238 0.00602 155 4YZ -0.00218 0.04336 -0.00619 0.00092 0.00468 156 20 O 1S 0.00249 0.00893 0.00665 0.00559 -0.00417 157 2S -0.13371 -0.07650 0.02361 -0.03678 -0.03546 158 2PX 0.08372 0.00729 -0.09169 -0.02302 0.00241 159 2PY -0.17475 -0.25686 -0.00035 0.05878 -0.00126 160 2PZ -0.05324 0.03630 0.06541 -0.01225 0.01310 161 3S 0.51894 0.38364 -0.17838 -0.07418 0.23044 162 3PX 0.02396 0.26044 0.04436 0.05612 -0.14620 163 3PY 0.15385 0.05953 -0.07086 -0.04918 0.04082 164 3PZ -0.10330 0.18220 0.07840 0.06388 0.01460 165 4XX -0.02841 0.00644 0.00672 -0.01911 0.00278 166 4YY -0.00294 0.00669 0.01251 -0.00906 -0.01349 167 4ZZ -0.03586 -0.00754 0.01440 -0.00273 -0.02056 168 4XY -0.01155 0.04373 0.01227 0.01091 -0.00922 169 4XZ 0.04197 0.04987 -0.01256 -0.01205 -0.00624 170 4YZ 0.00223 0.04330 0.00665 -0.00110 0.00459 171 21 C 1S -0.01571 0.00000 0.00331 -0.00075 -0.00001 172 2S 0.12150 -0.00015 0.01263 -0.01012 -0.00009 173 2PX -0.11641 0.00052 -0.12548 -0.07108 -0.00101 174 2PY -0.00027 -0.82409 -0.00405 -0.00005 0.00485 175 2PZ -0.36152 -0.00017 0.02156 0.03270 0.00095 176 3S -0.21587 0.00029 -0.04234 0.02950 0.00030 177 3PX 0.13792 -0.00170 0.42198 0.24873 0.00294 178 3PY 0.00065 1.43782 0.00687 0.00028 -0.03147 179 3PZ 0.72985 0.00061 -0.08229 -0.00081 -0.00155 180 4XX 0.02445 0.00002 -0.01140 -0.00290 -0.00010 181 4YY -0.02581 0.00010 -0.00404 0.00300 0.00010 182 4ZZ -0.03534 -0.00010 0.01928 0.00188 0.00006 183 4XY -0.00004 -0.05052 -0.00024 -0.00005 0.00016 184 4XZ -0.00925 -0.00009 0.01999 0.01901 0.00021 185 4YZ -0.00002 -0.04404 -0.00023 0.00001 -0.00230 186 22 H 1S 0.04594 0.00048 -0.12056 -0.07485 -0.00096 187 2S 0.05402 0.00075 -0.16414 -0.09762 -0.00121 188 23 H 1S -0.16131 -0.00007 0.02182 -0.05172 -0.00034 189 2S -0.17199 -0.00042 0.11388 0.01870 0.00081 76 77 78 79 80 V V V V V Eigenvalues -- 0.57742 0.58341 0.60442 0.64144 0.65226 1 1 C 1S -0.01319 -0.05062 -0.03041 -0.00332 0.03098 2 2S -0.12321 -0.01465 -0.19517 0.02906 -0.13045 3 2PX -0.31902 -0.10147 0.27693 -0.13555 0.10172 4 2PY 0.14934 -0.13939 0.18714 0.06618 0.14900 5 2PZ 0.07951 0.01243 -0.40566 0.02207 0.00804 6 3S -0.00789 0.77189 0.37896 0.49736 0.24508 7 3PX 0.25816 -0.21570 -0.30096 0.02231 -0.09045 8 3PY -0.17330 0.35145 -0.16730 -0.14212 -0.13560 9 3PZ 0.00766 -0.88773 0.40688 -0.36307 0.06851 10 4XX 0.01121 0.02989 0.00602 0.03236 -0.02948 11 4YY -0.03075 -0.03975 -0.04444 -0.01249 0.03608 12 4ZZ -0.02245 -0.03155 -0.04515 -0.00034 0.01234 13 4XY 0.01599 -0.00204 -0.03361 -0.00451 -0.00280 14 4XZ -0.02264 -0.01754 -0.06154 0.05062 0.00273 15 4YZ 0.00237 0.00431 -0.00189 -0.04024 -0.01985 16 2 C 1S 0.00824 0.00991 0.03064 0.00589 -0.00889 17 2S -0.07984 -0.11190 -0.14439 0.17251 -0.06702 18 2PX -0.07907 -0.25057 -0.10261 -0.27517 0.31416 19 2PY 0.14562 0.11097 0.00366 -0.24126 0.06517 20 2PZ -0.00604 -0.19039 -0.06346 0.15591 0.23692 21 3S 0.20311 -0.70214 0.25225 -0.77512 0.14007 22 3PX 0.14667 0.13765 0.19635 0.27324 -0.48908 23 3PY -0.28566 0.33154 0.19457 1.08554 -0.21375 24 3PZ 0.01896 -0.45106 -0.15149 -0.44103 -0.34119 25 4XX -0.00357 0.01463 0.01778 0.01070 0.01088 26 4YY 0.01023 -0.02445 -0.03894 -0.03040 -0.01788 27 4ZZ 0.00048 -0.00900 0.03847 0.03229 -0.01259 28 4XY -0.00192 -0.00476 -0.01604 0.01717 -0.00576 29 4XZ 0.00732 -0.01842 0.04758 -0.04033 -0.01959 30 4YZ -0.00842 -0.01553 -0.01421 -0.02743 0.01698 31 3 C 1S 0.00830 -0.00974 0.03062 0.00589 0.00886 32 2S -0.08061 0.11093 -0.14442 0.17214 0.06763 33 2PX -0.08136 0.25007 -0.10262 -0.27417 -0.31486 34 2PY -0.14675 0.10977 -0.00352 0.24081 0.06592 35 2PZ -0.00643 0.19031 -0.06375 0.15645 -0.23618 36 3S 0.20016 0.70353 0.25087 -0.77382 -0.14220 37 3PX 0.14866 -0.13663 0.19701 0.27247 0.49008 38 3PY 0.28505 0.33275 -0.19559 -1.08505 -0.21659 39 3PZ 0.01391 0.44997 -0.15093 -0.44073 0.33942 40 4XX -0.00354 -0.01469 0.01785 0.01079 -0.01076 41 4YY 0.01009 0.02469 -0.03896 -0.03044 0.01776 42 4ZZ 0.00049 0.00893 0.03837 0.03221 0.01261 43 4XY 0.00184 -0.00482 0.01610 -0.01706 -0.00579 44 4XZ 0.00727 0.01850 0.04752 -0.04032 0.01945 45 4YZ 0.00853 -0.01539 0.01426 0.02736 0.01706 46 4 C 1S -0.01349 0.05048 -0.03044 -0.00330 -0.03094 47 2S -0.12313 0.01333 -0.19534 0.02893 0.13079 48 2PX -0.32027 0.09960 0.27714 -0.13402 -0.10221 49 2PY -0.14919 -0.14144 -0.18673 -0.06565 0.14912 50 2PZ 0.07974 -0.01216 -0.40554 0.02163 -0.00778 51 3S -0.00319 -0.77083 0.37998 0.49699 -0.24384 52 3PX 0.25702 0.21702 -0.30147 0.02020 0.09052 53 3PY 0.17151 0.35423 0.16741 0.14206 -0.13563 54 3PZ 0.00136 0.88732 0.40621 -0.36107 -0.06964 55 4XX 0.01139 -0.02973 0.00599 0.03235 0.02953 56 4YY -0.03089 0.03933 -0.04449 -0.01255 -0.03605 57 4ZZ -0.02270 0.03140 -0.04513 -0.00030 -0.01226 58 4XY -0.01593 -0.00224 0.03361 0.00454 -0.00277 59 4XZ -0.02267 0.01746 -0.06158 0.05049 -0.00257 60 4YZ -0.00239 0.00415 0.00186 0.04033 -0.01967 61 5 H 1S -0.04711 -0.14605 -0.30754 -0.05617 0.08644 62 2S -0.00824 0.28291 0.04333 0.15389 -0.00939 63 6 H 1S -0.04772 0.14614 -0.30768 -0.05635 -0.08648 64 2S -0.00600 -0.28318 0.04359 0.15378 0.00987 65 7 C 1S -0.00496 -0.01888 -0.01930 -0.00340 -0.01565 66 2S -0.20340 -0.11135 -0.04261 -0.03385 -0.09965 67 2PX -0.23386 -0.39875 0.01094 0.03448 -0.21212 68 2PY 0.12722 -0.31672 0.14599 -0.16792 -0.17689 69 2PZ -0.07560 -0.15546 0.08173 0.01588 -0.12795 70 3S 0.02638 0.30829 -0.05156 0.40902 0.25423 71 3PX 0.43395 1.06290 -0.00719 -0.05092 0.67340 72 3PY -0.33778 0.37493 -0.28544 0.48458 0.49050 73 3PZ 0.07780 0.17540 -0.05221 -0.15809 0.40874 74 4XX -0.01899 0.03340 -0.00952 0.01642 0.03317 75 4YY -0.03828 -0.05544 -0.02141 0.02415 -0.03368 76 4ZZ 0.03287 0.01938 -0.01439 -0.03793 -0.00112 77 4XY 0.04564 0.00276 0.00040 0.00159 0.00173 78 4XZ -0.01875 0.00190 -0.00084 -0.00606 0.00504 79 4YZ -0.00059 0.01091 0.02298 0.05285 0.00693 80 8 H 1S -0.05482 -0.14332 -0.13397 -0.26166 -0.13294 81 2S 0.24004 0.01190 0.14487 -0.24919 0.01253 82 9 C 1S -0.00505 0.01888 -0.01927 -0.00342 0.01563 83 2S -0.20361 0.10985 -0.04268 -0.03464 0.09969 84 2PX -0.23709 0.39655 0.01113 0.03323 0.21211 85 2PY -0.12468 -0.31740 -0.14607 0.16754 -0.17694 86 2PZ -0.07573 0.15436 0.08162 0.01497 0.12793 87 3S 0.02592 -0.30745 -0.05246 0.41229 -0.25378 88 3PX 0.44149 -1.05868 -0.00843 -0.04744 -0.67327 89 3PY 0.33492 0.37690 0.28466 -0.48413 0.49053 90 3PZ 0.07606 -0.17407 -0.05292 -0.15458 -0.40886 91 4XX -0.01881 -0.03349 -0.00953 0.01653 -0.03306 92 4YY -0.03865 0.05521 -0.02138 0.02427 0.03370 93 4ZZ 0.03306 -0.01918 -0.01440 -0.03804 0.00103 94 4XY -0.04564 0.00244 -0.00039 -0.00161 0.00183 95 4XZ -0.01875 -0.00198 -0.00090 -0.00602 -0.00506 96 4YZ 0.00045 0.01099 -0.02299 -0.05281 0.00680 97 10 H 1S -0.05581 0.14322 -0.13399 -0.26197 0.13228 98 2S 0.23991 -0.01071 0.14411 -0.24821 -0.01301 99 11 H 1S 0.06099 0.05145 -0.07413 -0.09365 0.11645 100 2S 0.04982 0.15840 -0.01240 -0.42285 -0.07423 101 12 H 1S 0.06097 -0.05004 -0.07393 -0.09333 -0.11693 102 2S 0.05056 -0.15902 -0.01199 -0.42269 0.07315 103 13 C 1S -0.00003 -0.00277 -0.01193 0.00228 0.03727 104 2S 0.03615 0.12848 0.05445 -0.07952 -0.24869 105 2PX 0.12228 0.03939 0.11878 -0.21825 0.04349 106 2PY 0.12092 0.05558 -0.14884 -0.16887 -0.47916 107 2PZ 0.05878 0.04762 0.08586 -0.21596 -0.01064 108 3S 0.05781 -0.53198 -0.03850 -0.02984 1.05595 109 3PX -0.14537 -0.10766 -0.21695 0.52734 -0.02311 110 3PY -0.25372 -0.55994 0.20139 0.54268 0.96172 111 3PZ -0.08337 -0.20742 -0.07905 0.59923 0.07336 112 4XX -0.01348 0.02254 0.01308 0.01320 0.00778 113 4YY 0.03298 -0.01087 -0.00055 -0.05653 0.04827 114 4ZZ -0.01170 0.00037 -0.01128 0.02622 -0.02993 115 4XY 0.01100 0.01294 -0.02704 -0.05369 -0.01247 116 4XZ 0.01655 -0.01637 -0.00453 -0.02881 0.02611 117 4YZ 0.01244 0.00770 -0.01785 -0.03200 -0.00879 118 14 H 1S -0.00673 -0.05020 -0.14236 0.07571 0.02163 119 2S -0.03205 -0.16445 0.03928 0.30275 0.15586 120 15 H 1S -0.04004 0.03035 -0.07829 0.09923 0.10756 121 2S 0.01271 -0.16749 -0.05700 0.19306 0.08498 122 16 C 1S -0.00005 0.00273 -0.01196 0.00238 -0.03727 123 2S 0.03669 -0.12847 0.05471 -0.08010 0.24845 124 2PX 0.12148 -0.03844 0.11918 -0.21775 -0.04435 125 2PY -0.12121 0.05581 0.14873 0.16933 -0.47895 126 2PZ 0.05931 -0.04787 0.08585 -0.21698 0.01042 127 3S 0.05607 0.53173 -0.03953 -0.02790 -1.05570 128 3PX -0.14365 0.10637 -0.21768 0.52589 0.02488 129 3PY 0.25676 -0.55970 -0.20157 -0.54390 0.96080 130 3PZ -0.08461 0.20862 -0.08036 0.60082 -0.07272 131 4XX -0.01339 -0.02272 0.01311 0.01333 -0.00778 132 4YY 0.03290 0.01089 -0.00054 -0.05644 -0.04837 133 4ZZ -0.01163 -0.00029 -0.01134 0.02605 0.02999 134 4XY -0.01105 0.01278 0.02701 0.05364 -0.01233 135 4XZ 0.01646 0.01640 -0.00454 -0.02878 -0.02619 136 4YZ -0.01255 0.00756 0.01785 0.03215 -0.00862 137 17 H 1S -0.00683 0.05058 -0.14251 0.07566 -0.02143 138 2S -0.03273 0.16468 0.03868 0.30247 -0.15510 139 18 H 1S -0.04003 -0.03048 -0.07821 0.09953 -0.10783 140 2S 0.01170 0.16751 -0.05672 0.19337 -0.08433 141 19 O 1S -0.00124 0.00386 0.00516 0.00492 0.00862 142 2S -0.08882 -0.08065 -0.05340 -0.11912 0.04406 143 2PX 0.01843 -0.04952 0.02234 0.04606 -0.11199 144 2PY 0.00541 -0.07573 0.00749 -0.13853 -0.10023 145 2PZ -0.17025 -0.08628 -0.00035 -0.05173 0.06783 146 3S 0.25458 -0.22199 0.10589 0.13094 -0.58759 147 3PX 0.04884 0.14645 -0.02996 0.02209 0.20601 148 3PY -0.05161 0.03973 0.05577 -0.01770 0.08373 149 3PZ 0.01771 0.21052 -0.00433 0.05300 0.04339 150 4XX -0.03883 -0.06596 0.00071 -0.03652 -0.02559 151 4YY -0.01142 -0.01170 -0.01599 -0.04074 0.02547 152 4ZZ -0.02449 -0.02216 -0.01626 -0.02947 0.01939 153 4XY -0.01305 -0.03516 -0.00561 -0.01748 -0.00515 154 4XZ -0.01998 -0.05757 0.01480 0.00042 -0.03015 155 4YZ -0.02612 -0.02765 0.00187 -0.00663 -0.00982 156 20 O 1S -0.00123 -0.00387 0.00515 0.00496 -0.00860 157 2S -0.08937 0.08028 -0.05353 -0.11860 -0.04453 158 2PX 0.01803 0.04938 0.02245 0.04555 0.11200 159 2PY -0.00483 -0.07567 -0.00743 0.13919 -0.10003 160 2PZ -0.17076 0.08524 -0.00042 -0.05138 -0.06809 161 3S 0.25398 0.22258 0.10670 0.12705 0.58833 162 3PX 0.04917 -0.14585 -0.03028 0.02312 -0.20596 163 3PY 0.05145 0.04013 -0.05562 0.01696 0.08392 164 3PZ 0.01905 -0.21013 -0.00452 0.05306 -0.04313 165 4XX -0.03921 0.06567 0.00070 -0.03653 0.02546 166 4YY -0.01156 0.01176 -0.01604 -0.04061 -0.02559 167 4ZZ -0.02466 0.02201 -0.01632 -0.02931 -0.01951 168 4XY 0.01324 -0.03512 0.00558 0.01756 -0.00517 169 4XZ -0.02035 0.05732 0.01480 0.00029 0.03015 170 4YZ 0.02633 -0.02750 -0.00191 0.00667 -0.00985 171 21 C 1S -0.01248 -0.00003 -0.01155 -0.01154 -0.00003 172 2S 0.04224 0.00007 0.04501 0.01695 -0.00003 173 2PX -0.01568 0.00000 -0.04402 -0.01691 -0.00013 174 2PY -0.00048 0.21136 0.00011 0.00042 -0.09596 175 2PZ -0.36565 -0.00095 -0.04349 0.00061 -0.00001 176 3S 0.03344 0.00010 0.05053 0.02900 0.00024 177 3PX 0.27469 0.00104 0.03805 0.01018 0.00029 178 3PY 0.00062 -0.45194 -0.00023 -0.00081 0.13090 179 3PZ 1.29092 0.00370 0.15925 0.20169 0.00029 180 4XX 0.04970 0.00015 -0.01283 -0.00074 -0.00002 181 4YY -0.02527 -0.00008 0.01310 0.03342 0.00003 182 4ZZ -0.05577 -0.00016 -0.00674 -0.03673 -0.00006 183 4XY 0.00002 -0.01619 -0.00001 0.00006 -0.02522 184 4XZ 0.03192 0.00013 0.01737 0.01473 0.00001 185 4YZ 0.00000 -0.00054 0.00002 0.00008 -0.00612 186 22 H 1S -0.01641 -0.00015 -0.07618 -0.06280 -0.00015 187 2S 0.00487 -0.00013 0.06618 0.07340 -0.00006 188 23 H 1S -0.40191 -0.00124 -0.09195 -0.21893 -0.00034 189 2S -0.55109 -0.00161 -0.05863 -0.05217 -0.00008 81 82 83 84 85 V V V V V Eigenvalues -- 0.65945 0.68821 0.70219 0.72663 0.74489 1 1 C 1S -0.04789 -0.01718 0.00222 -0.00043 -0.00886 2 2S 0.12609 -0.06689 -0.05109 -0.08143 -0.02094 3 2PX 0.13505 -0.42326 0.01460 0.14024 0.29248 4 2PY -0.19550 -0.08420 0.03407 -0.00009 -0.18727 5 2PZ -0.18961 0.34862 -0.12007 -0.07310 -0.04958 6 3S -0.50234 0.34769 -0.02991 -0.34987 -0.17332 7 3PX -0.29673 0.68458 0.11866 -0.28246 -0.51348 8 3PY 0.44232 -0.31224 0.07492 -0.07544 -0.00986 9 3PZ 0.28022 -0.74923 0.29439 0.35591 0.54342 10 4XX 0.01649 0.01180 0.00409 -0.00196 0.00641 11 4YY -0.04242 -0.01023 -0.00536 -0.01345 -0.02420 12 4ZZ -0.01836 -0.01511 0.00478 -0.00430 -0.00592 13 4XY 0.00514 -0.00650 -0.00815 0.00167 -0.00700 14 4XZ -0.05778 0.00044 -0.02497 -0.01225 -0.00587 15 4YZ 0.00052 -0.00238 0.04821 0.04321 -0.01863 16 2 C 1S 0.02401 -0.01021 0.01284 -0.00824 -0.00400 17 2S -0.21608 0.01257 -0.15048 0.17319 0.07411 18 2PX 0.08439 -0.00007 0.06768 -0.58990 -0.27459 19 2PY 0.17583 0.01336 0.23123 0.08310 0.13621 20 2PZ -0.20776 -0.06021 -0.01344 -0.05885 0.22666 21 3S 0.94856 -0.32781 0.33609 -0.47676 0.21220 22 3PX -0.18227 -0.07974 -0.56018 1.32714 0.55691 23 3PY -0.63461 0.05307 -0.48135 -0.30678 -0.41759 24 3PZ -0.05323 0.42334 0.15653 0.51697 0.02569 25 4XX -0.00015 0.00200 -0.01482 -0.02121 0.01910 26 4YY 0.03199 -0.00555 0.02512 0.04985 -0.01521 27 4ZZ -0.01358 -0.00289 -0.00643 -0.01239 0.01163 28 4XY 0.01093 0.02179 -0.01524 -0.00441 0.02599 29 4XZ 0.05928 -0.02623 -0.00318 -0.00531 0.01219 30 4YZ 0.01186 0.02136 0.00196 -0.01395 0.01005 31 3 C 1S -0.02401 0.01021 0.01284 -0.00823 0.00401 32 2S 0.21587 -0.01290 -0.15103 0.17289 -0.07515 33 2PX -0.08453 0.00052 0.06660 -0.58874 0.27686 34 2PY 0.17547 0.01270 -0.23245 -0.08319 0.13590 35 2PZ 0.20801 0.05942 -0.01428 -0.05946 -0.22655 36 3S -0.94829 0.32935 0.34162 -0.47651 -0.20915 37 3PX 0.18145 0.07831 -0.55887 1.32410 -0.56319 38 3PY -0.63439 0.05578 0.48700 0.30736 -0.41673 39 3PZ 0.05335 -0.42088 0.15845 0.51492 -0.02672 40 4XX 0.00011 -0.00204 -0.01487 -0.02123 -0.01912 41 4YY -0.03200 0.00564 0.02523 0.04983 0.01508 42 4ZZ 0.01362 0.00284 -0.00636 -0.01240 -0.01158 43 4XY 0.01098 0.02183 0.01509 0.00443 0.02591 44 4XZ -0.05939 0.02628 -0.00300 -0.00530 -0.01223 45 4YZ 0.01186 0.02132 -0.00202 0.01399 0.00998 46 4 C 1S 0.04793 0.01716 0.00198 -0.00037 0.00889 47 2S -0.12624 0.06663 -0.05035 -0.08156 0.02094 48 2PX -0.13501 0.42318 0.01451 0.13887 -0.29268 49 2PY -0.19541 -0.08409 -0.03295 -0.00105 -0.18725 50 2PZ 0.18952 -0.34881 -0.12023 -0.07296 0.04981 51 3S 0.50268 -0.34904 -0.03515 -0.34872 0.17442 52 3PX 0.29698 -0.68360 0.11908 -0.28013 0.51491 53 3PY 0.44197 -0.31258 -0.07655 0.07522 -0.01053 54 3PZ -0.27980 0.75066 0.29609 0.35358 -0.54393 55 4XX -0.01640 -0.01181 0.00422 -0.00202 -0.00635 56 4YY 0.04242 0.01022 -0.00560 -0.01331 0.02423 57 4ZZ 0.01833 0.01504 0.00461 -0.00432 0.00585 58 4XY 0.00517 -0.00651 0.00816 -0.00170 -0.00701 59 4XZ 0.05780 -0.00059 -0.02515 -0.01222 0.00596 60 4YZ 0.00048 -0.00251 -0.04824 -0.04327 -0.01856 61 5 H 1S -0.19274 -0.06075 0.03785 0.02371 -0.10148 62 2S 0.10325 0.21445 -0.22914 -0.13327 -0.00986 63 6 H 1S 0.19278 0.06052 0.03690 0.02424 0.10157 64 2S -0.10386 -0.21508 -0.22875 -0.13314 0.00948 65 7 C 1S 0.00393 0.00900 0.00046 0.01499 0.00030 66 2S -0.11175 0.00375 -0.28696 0.17731 0.35601 67 2PX -0.14433 0.22369 -0.07413 0.07295 0.31171 68 2PY 0.22080 -0.03597 -0.16653 0.03586 -0.40523 69 2PZ 0.08071 -0.01079 -0.25401 -0.15433 -0.18259 70 3S 0.90134 -0.32599 0.83781 -0.70876 -2.01223 71 3PX 0.39348 -0.74854 0.34222 -0.03247 -0.97952 72 3PY -1.01438 0.13634 0.47517 -0.29951 1.27541 73 3PZ 0.22843 -0.23776 0.52375 0.06655 -0.13490 74 4XX -0.03937 -0.02215 0.04076 -0.00741 0.02620 75 4YY 0.04290 -0.00880 -0.00945 0.01583 -0.05912 76 4ZZ -0.00588 0.01295 -0.04713 0.01615 0.01598 77 4XY 0.00674 -0.00320 0.03758 -0.01205 -0.01480 78 4XZ 0.01698 -0.01973 0.00769 0.00611 0.00698 79 4YZ -0.00839 -0.00550 -0.00226 -0.00772 -0.00127 80 8 H 1S 0.14037 0.10119 0.01235 0.08933 -0.01533 81 2S 0.38749 -0.17504 -0.08797 0.20325 -0.29128 82 9 C 1S -0.00395 -0.00900 0.00051 0.01502 -0.00040 83 2S 0.11074 -0.00400 -0.28725 0.17629 -0.35699 84 2PX 0.14387 -0.22362 -0.07431 0.07196 -0.31208 85 2PY 0.22139 -0.03614 0.16662 -0.03705 -0.40482 86 2PZ -0.08141 0.01058 -0.25355 -0.15347 0.18303 87 3S -0.89811 0.32590 0.83658 -0.70266 2.01652 88 3PX -0.39270 0.74836 0.34186 -0.02923 0.98032 89 3PY -1.01585 0.13671 -0.47608 0.30373 1.27242 90 3PZ -0.22779 0.23849 0.52087 0.06663 0.13537 91 4XX 0.03947 0.02213 0.04061 -0.00750 -0.02619 92 4YY -0.04294 0.00872 -0.00942 0.01601 0.05908 93 4ZZ 0.00573 -0.01290 -0.04714 0.01614 -0.01615 94 4XY 0.00660 -0.00320 -0.03763 0.01202 -0.01491 95 4XZ -0.01703 0.01973 0.00763 0.00609 -0.00706 96 4YZ -0.00854 -0.00541 0.00230 0.00774 -0.00129 97 10 H 1S -0.14071 -0.10063 0.01239 0.08985 0.01421 98 2S -0.38828 0.17558 -0.08880 0.20410 0.29049 99 11 H 1S -0.09456 0.12898 0.06127 0.10148 0.14174 100 2S -0.06772 -0.01312 0.14158 0.04867 -0.17912 101 12 H 1S 0.09444 -0.12883 0.06113 0.10094 -0.14218 102 2S 0.06761 0.01434 0.13978 0.04846 0.17990 103 13 C 1S 0.01885 0.01042 0.00185 0.02449 0.00053 104 2S -0.30548 -0.11397 -0.05881 -0.09942 -0.01195 105 2PX -0.32470 -0.02062 -0.16720 -0.09228 -0.15464 106 2PY -0.22284 -0.36822 -0.08593 0.30728 -0.06363 107 2PZ -0.23339 0.01371 0.22269 -0.10691 -0.05388 108 3S 1.05001 0.44148 -0.33795 0.94758 0.02144 109 3PX 1.12587 0.10541 0.27555 0.30494 0.56327 110 3PY 0.74672 1.11241 0.20005 -0.71059 0.54581 111 3PZ 0.84513 0.13435 -0.55495 0.31699 0.27956 112 4XX -0.01824 -0.02766 0.02111 0.03594 -0.01830 113 4YY 0.01634 0.03553 -0.02769 0.01590 0.00876 114 4ZZ -0.00355 -0.00771 -0.02021 -0.01854 0.01281 115 4XY -0.00286 -0.00319 0.06714 0.01662 0.00235 116 4XZ -0.01615 -0.01563 -0.03801 0.04065 -0.01630 117 4YZ -0.00450 0.00227 -0.03282 -0.03018 0.00464 118 14 H 1S 0.11312 0.09423 -0.09687 -0.00698 0.15101 119 2S 0.30032 0.23385 -0.06279 0.07232 0.18972 120 15 H 1S 0.13556 0.07043 0.29488 0.21742 0.00751 121 2S 0.30566 0.21087 0.00899 -0.11357 0.27794 122 16 C 1S -0.01884 -0.01040 0.00184 0.02449 -0.00061 123 2S 0.30513 0.11412 -0.05975 -0.09950 0.01199 124 2PX 0.32342 0.02050 -0.16876 -0.09217 0.15501 125 2PY -0.22229 -0.36855 0.08718 -0.30785 -0.06248 126 2PZ 0.23416 -0.01264 0.22195 -0.10642 0.05456 127 3S -1.05089 -0.44146 -0.33344 0.94854 -0.02546 128 3PX -1.12315 -0.10505 0.28225 0.30517 -0.56424 129 3PY 0.74512 1.11328 -0.20604 0.71349 0.54288 130 3PZ -0.84746 -0.13765 -0.54998 0.31655 -0.28282 131 4XX 0.01828 0.02768 0.02096 0.03604 0.01820 132 4YY -0.01649 -0.03546 -0.02750 0.01591 -0.00888 133 4ZZ 0.00355 0.00767 -0.02031 -0.01863 -0.01280 134 4XY -0.00302 -0.00336 -0.06724 -0.01662 0.00218 135 4XZ 0.01600 0.01569 -0.03804 0.04076 0.01613 136 4YZ -0.00423 0.00236 0.03281 0.03014 0.00459 137 17 H 1S -0.11377 -0.09450 -0.09607 -0.00776 -0.15151 138 2S -0.29952 -0.23459 -0.06055 0.07213 -0.19006 139 18 H 1S -0.13424 -0.06999 0.29532 0.21792 -0.00723 140 2S -0.30565 -0.21131 0.01095 -0.11445 -0.27841 141 19 O 1S -0.00282 -0.00803 0.01359 -0.00479 -0.00537 142 2S 0.07380 -0.11218 -0.04389 -0.00424 -0.05521 143 2PX -0.02438 0.14136 -0.19722 0.06804 0.06868 144 2PY 0.03352 0.08530 -0.15264 0.00088 -0.00232 145 2PZ -0.02817 -0.14816 0.09273 -0.02172 -0.02068 146 3S -0.21216 0.64478 -0.49915 0.15867 0.46515 147 3PX 0.01383 -0.16323 0.30162 -0.13371 -0.18160 148 3PY 0.06088 -0.12973 0.18755 0.01663 -0.11588 149 3PZ 0.02670 0.03770 0.03230 -0.06099 -0.12424 150 4XX 0.03067 -0.01849 -0.06098 0.01365 -0.01536 151 4YY 0.00654 -0.03775 -0.00676 -0.00307 0.00722 152 4ZZ 0.01128 -0.02577 0.01005 -0.01758 -0.03401 153 4XY -0.00708 -0.00035 -0.01209 -0.00896 0.02105 154 4XZ -0.00133 0.00497 -0.03457 -0.00427 0.02199 155 4YZ -0.01544 0.00613 -0.00543 0.01992 0.03982 156 20 O 1S 0.00285 0.00804 0.01355 -0.00478 0.00541 157 2S -0.07387 0.11230 -0.04413 -0.00411 0.05540 158 2PX 0.02395 -0.14154 -0.19701 0.06792 -0.06894 159 2PY 0.03411 0.08510 0.15271 -0.00112 -0.00206 160 2PZ 0.02831 0.14835 0.09276 -0.02194 0.02098 161 3S 0.21068 -0.64519 -0.49780 0.15767 -0.46658 162 3PX -0.01302 0.16323 0.30076 -0.13319 0.18244 163 3PY 0.06048 -0.13001 -0.18754 -0.01668 -0.11609 164 3PZ -0.02633 -0.03793 0.03213 -0.06035 0.12433 165 4XX -0.03086 0.01854 -0.06105 0.01372 0.01535 166 4YY -0.00654 0.03780 -0.00691 -0.00307 -0.00726 167 4ZZ -0.01125 0.02579 0.00995 -0.01749 0.03426 168 4XY -0.00700 -0.00034 0.01215 0.00901 0.02104 169 4XZ 0.00118 -0.00500 -0.03459 -0.00435 -0.02189 170 4YZ -0.01539 0.00609 0.00545 -0.01976 0.03996 171 21 C 1S 0.00001 0.00000 -0.00804 0.00977 0.00000 172 2S -0.00016 -0.00005 -0.17576 -0.05909 0.00023 173 2PX -0.00008 -0.00006 -0.03548 0.02059 0.00006 174 2PY 0.02560 0.15678 -0.00005 -0.00020 -0.04684 175 2PZ 0.00026 0.00016 0.13596 -0.09840 0.00007 176 3S 0.00025 0.00013 0.39047 0.09069 -0.00049 177 3PX 0.00067 0.00018 0.34295 -0.07446 -0.00028 178 3PY 0.00627 -0.33084 -0.00005 0.00063 0.17256 179 3PZ -0.00025 -0.00070 -0.20046 0.02292 0.00036 180 4XX 0.00003 -0.00005 -0.00915 -0.03000 0.00012 181 4YY 0.00002 -0.00004 0.00408 -0.01140 0.00009 182 4ZZ -0.00002 0.00009 -0.01044 0.04309 -0.00016 183 4XY 0.00624 0.01325 -0.00001 0.00002 0.01783 184 4XZ 0.00006 0.00004 0.04743 -0.00206 -0.00002 185 4YZ -0.00033 0.01485 0.00001 -0.00007 -0.00851 186 22 H 1S -0.00022 -0.00019 -0.23666 0.00084 0.00021 187 2S -0.00045 -0.00011 -0.23370 0.07897 0.00005 188 23 H 1S -0.00023 0.00028 -0.12343 0.21936 -0.00057 189 2S 0.00020 0.00025 0.10960 -0.14255 0.00026 86 87 88 89 90 V V V V V Eigenvalues -- 0.77437 0.77593 0.80108 0.81623 0.83723 1 1 C 1S -0.02443 -0.00731 -0.01741 0.00497 -0.00862 2 2S 0.25969 0.15448 0.02581 -0.09550 0.10387 3 2PX -0.16744 -0.05111 -0.07190 -0.04906 0.01365 4 2PY 0.22480 0.08945 0.22518 0.00206 0.15639 5 2PZ -0.06819 -0.17923 0.03007 0.06304 0.17791 6 3S -0.92499 -1.04206 0.72299 -0.09637 -0.78382 7 3PX 0.23662 0.31847 0.24905 0.05013 -0.01207 8 3PY -0.62312 -0.29769 -0.76205 -0.05982 -0.35922 9 3PZ 0.09899 0.58559 -0.72109 0.00427 -0.09095 10 4XX 0.02885 0.02147 -0.00580 0.00490 0.03087 11 4YY -0.00480 0.00637 0.03656 -0.01375 0.00160 12 4ZZ -0.01562 -0.03186 -0.02458 -0.00330 -0.01699 13 4XY 0.02313 0.02832 0.00239 0.01454 0.01635 14 4XZ -0.00730 0.00814 -0.01951 0.00604 -0.00696 15 4YZ 0.01088 0.07139 -0.00011 0.00715 0.01185 16 2 C 1S 0.01091 -0.00133 0.01671 -0.00069 0.00593 17 2S 0.09211 -0.08400 -0.12670 0.01042 -0.10546 18 2PX -0.02791 0.08377 0.32169 0.02360 -0.06514 19 2PY -0.22316 0.17892 0.07890 0.12145 0.24884 20 2PZ -0.47253 -0.36159 -0.18610 0.04982 -0.05414 21 3S 0.06713 0.69119 0.48123 -0.06102 0.12751 22 3PX 0.29830 -0.06510 -1.31830 0.10431 0.25838 23 3PY 0.46222 -0.77971 -0.00385 -0.29217 -0.44510 24 3PZ 1.01826 1.07753 0.05694 0.12558 0.49477 25 4XX -0.01676 -0.01429 0.03174 0.00059 0.00374 26 4YY 0.00609 0.00629 -0.03083 0.00937 0.00797 27 4ZZ 0.02848 0.02286 0.01140 -0.00715 -0.00258 28 4XY -0.00316 0.00158 0.01622 0.00779 0.00091 29 4XZ 0.02541 -0.00062 0.02043 0.00393 -0.00130 30 4YZ -0.03537 -0.03402 0.00247 -0.00088 0.00473 31 3 C 1S 0.01087 -0.00137 -0.01672 -0.00061 0.00657 32 2S 0.09258 -0.08389 0.12655 0.00994 -0.10699 33 2PX -0.02887 0.08255 -0.32183 0.02397 -0.05518 34 2PY 0.22341 -0.17887 0.07900 -0.12078 -0.25226 35 2PZ -0.47286 -0.36144 0.18731 0.04945 -0.05371 36 3S 0.06317 0.69026 -0.48185 -0.06351 0.14229 37 3PX 0.30168 -0.06113 1.31942 0.10440 0.21072 38 3PY -0.46357 0.78045 -0.00490 0.28791 0.43916 39 3PZ 1.01957 1.07770 -0.05950 0.12305 0.44329 40 4XX -0.01683 -0.01442 -0.03163 0.00072 0.00640 41 4YY 0.00621 0.00637 0.03083 0.00927 0.00562 42 4ZZ 0.02839 0.02287 -0.01157 -0.00726 -0.00203 43 4XY 0.00317 -0.00163 0.01623 -0.00785 -0.00077 44 4XZ 0.02530 -0.00070 -0.02040 0.00391 0.00027 45 4YZ 0.03544 0.03401 0.00245 0.00096 -0.00517 46 4 C 1S -0.02443 -0.00735 0.01751 0.00500 -0.00750 47 2S 0.25999 0.15445 -0.02674 -0.09626 0.09014 48 2PX -0.16758 -0.05053 0.07206 -0.04901 0.00858 49 2PY -0.22486 -0.08900 0.22557 -0.00369 -0.17185 50 2PZ -0.06756 -0.17917 -0.02999 0.06310 0.17578 51 3S -0.92559 -1.04340 -0.72104 -0.08935 -0.71596 52 3PX 0.23577 0.31717 -0.24944 0.04802 -0.00778 53 3PY 0.62354 0.29681 -0.76212 0.06376 0.37298 54 3PZ 0.09686 0.58621 0.72070 0.00019 -0.10237 55 4XX 0.02890 0.02154 0.00573 0.00487 0.03018 56 4YY -0.00482 0.00622 -0.03669 -0.01355 0.00344 57 4ZZ -0.01557 -0.03188 0.02476 -0.00337 -0.01812 58 4XY -0.02314 -0.02832 0.00230 -0.01458 -0.01640 59 4XZ -0.00723 0.00821 0.01961 0.00605 -0.00819 60 4YZ -0.01092 -0.07140 -0.00011 -0.00718 -0.01139 61 5 H 1S -0.12636 0.09892 -0.01128 0.07971 -0.05287 62 2S 0.21720 -0.27717 0.47054 -0.04852 0.24605 63 6 H 1S -0.12630 0.09857 0.01233 0.08001 -0.05032 64 2S 0.21802 -0.27738 -0.47106 -0.04631 0.24520 65 7 C 1S 0.00511 -0.01308 -0.00825 0.01231 0.00521 66 2S 0.07199 0.12207 0.06691 0.16255 0.18371 67 2PX -0.08004 0.00490 0.14335 0.25811 0.23902 68 2PY -0.02540 -0.17914 -0.44388 -0.03573 -0.01521 69 2PZ 0.16075 0.23312 0.09824 0.02040 -0.08581 70 3S 0.03326 0.43426 -0.92843 -0.27382 -0.48318 71 3PX -0.07719 -0.05818 -0.57612 -0.42524 -0.37545 72 3PY 0.01498 0.66557 1.68984 0.04597 -0.02074 73 3PZ -0.12089 -0.35439 -0.04268 -0.16266 0.00671 74 4XX -0.01774 -0.03207 0.01421 -0.00985 0.00423 75 4YY 0.01132 0.04310 -0.07164 0.01541 0.02122 76 4ZZ 0.02126 -0.02049 0.02411 0.02565 -0.01069 77 4XY -0.01154 0.06281 -0.00627 0.03568 0.03135 78 4XZ 0.04539 -0.03651 0.01435 0.02788 -0.02198 79 4YZ -0.04009 0.02979 -0.01862 0.03867 0.04554 80 8 H 1S 0.25038 -0.25375 0.16924 -0.06735 -0.13786 81 2S -0.22973 -0.17355 -0.64157 0.03304 0.31807 82 9 C 1S 0.00512 -0.01300 0.00827 0.01230 0.00405 83 2S 0.07202 0.12229 -0.06696 0.16312 0.19666 84 2PX -0.08044 0.00544 -0.14335 0.25841 0.23694 85 2PY 0.02423 0.17933 -0.44421 0.03657 0.00771 86 2PZ 0.16062 0.23404 -0.09901 0.02023 -0.11528 87 3S 0.03506 0.42993 0.92671 -0.27546 -0.46113 88 3PX -0.07508 -0.06135 0.57641 -0.42642 -0.35056 89 3PY -0.01181 -0.66821 1.69137 -0.04665 0.09322 90 3PZ -0.12005 -0.35942 0.04417 -0.16196 0.11427 91 4XX -0.01770 -0.03222 -0.01432 -0.00992 0.00424 92 4YY 0.01142 0.04310 0.07158 0.01539 0.02326 93 4ZZ 0.02127 -0.02048 -0.02394 0.02575 -0.00967 94 4XY 0.01151 -0.06272 -0.00614 -0.03565 -0.03167 95 4XZ 0.04544 -0.03660 -0.01436 0.02789 -0.02189 96 4YZ 0.04003 -0.02971 -0.01860 -0.03865 -0.04582 97 10 H 1S 0.25006 -0.25371 -0.16913 -0.06664 -0.14117 98 2S -0.22820 -0.17632 0.64275 0.03279 0.39938 99 11 H 1S 0.12349 0.01992 0.00246 -0.02865 -0.05765 100 2S -0.25542 0.34024 -0.11477 0.16063 0.23213 101 12 H 1S 0.12338 0.01979 -0.00263 -0.02904 -0.05576 102 2S -0.25462 0.34037 0.11369 0.16281 0.22689 103 13 C 1S 0.01172 0.00948 -0.00101 -0.00946 -0.00595 104 2S 0.12244 -0.00075 0.00289 -0.09023 -0.15799 105 2PX -0.11719 -0.03543 -0.05199 0.14468 0.15113 106 2PY 0.07560 0.10688 0.24725 0.03171 0.04158 107 2PZ -0.01795 0.06435 -0.38620 -0.05197 -0.06040 108 3S 0.16466 0.15693 -0.06921 0.44679 0.67343 109 3PX 0.52619 0.12066 0.43113 -0.35780 -0.37309 110 3PY -0.06117 -0.28412 -1.12751 -0.28495 -0.35274 111 3PZ 0.18282 -0.27243 1.28990 0.05211 -0.00951 112 4XX 0.00895 -0.00256 0.05173 -0.01207 -0.00912 113 4YY 0.01109 0.00939 -0.02220 0.01224 0.00636 114 4ZZ 0.02030 0.00253 -0.02577 -0.01597 -0.01851 115 4XY -0.03921 0.02410 0.00044 0.00090 0.02343 116 4XZ 0.01477 -0.00078 0.00191 0.02262 0.02903 117 4YZ -0.02343 -0.00567 -0.01041 0.02476 0.02044 118 14 H 1S 0.11202 0.06567 -0.19548 -0.06208 -0.06965 119 2S 0.13524 -0.17646 0.55979 -0.11308 -0.17894 120 15 H 1S 0.04119 0.10068 0.19399 -0.16114 -0.09994 121 2S 0.26974 -0.00849 -0.37563 -0.21469 -0.30099 122 16 C 1S 0.01172 0.00942 0.00093 -0.00946 -0.00546 123 2S 0.12285 -0.00033 -0.00288 -0.09019 -0.16875 124 2PX -0.11621 -0.03582 0.05243 0.14365 0.12617 125 2PY -0.07467 -0.10629 0.24789 -0.03208 -0.05595 126 2PZ -0.01773 0.06534 0.38495 -0.05063 -0.03660 127 3S 0.16295 0.15637 0.07026 0.44503 0.69116 128 3PX 0.52180 0.12195 -0.43197 -0.35485 -0.28194 129 3PY 0.05845 0.28085 -1.12836 0.28756 0.42714 130 3PZ 0.18164 -0.27559 -1.28739 0.04606 -0.05918 131 4XX 0.00889 -0.00270 -0.05175 -0.01189 -0.00894 132 4YY 0.01120 0.00950 0.02228 0.01216 0.00451 133 4ZZ 0.02029 0.00254 0.02569 -0.01610 -0.01798 134 4XY 0.03921 -0.02408 0.00042 -0.00085 -0.02315 135 4XZ 0.01467 -0.00079 -0.00200 0.02254 0.02918 136 4YZ 0.02346 0.00566 -0.01014 -0.02481 -0.02126 137 17 H 1S 0.11192 0.06581 0.19392 -0.06277 -0.06114 138 2S 0.13519 -0.17748 -0.55827 -0.11555 -0.23241 139 18 H 1S 0.04091 0.10039 -0.19405 -0.16058 -0.10013 140 2S 0.26910 -0.00670 0.37414 -0.21324 -0.26312 141 19 O 1S -0.00194 0.00520 0.00411 0.00606 0.00160 142 2S -0.07992 0.16142 0.00732 -0.16465 -0.03782 143 2PX -0.13073 0.11882 -0.01489 -0.15491 0.04680 144 2PY 0.08046 -0.13586 0.02935 -0.11755 -0.08094 145 2PZ -0.03105 0.07562 -0.00040 -0.04272 -0.05922 146 3S 0.22288 -0.26659 -0.00304 0.32500 0.22266 147 3PX 0.02065 0.04683 0.10959 0.12583 -0.21809 148 3PY -0.10051 -0.02781 -0.13116 0.14181 0.05721 149 3PZ 0.08927 -0.06037 0.01616 -0.04919 0.14460 150 4XX -0.00850 0.06761 -0.01148 0.02245 0.00415 151 4YY -0.01852 0.03062 0.03822 -0.09671 -0.04765 152 4ZZ -0.04062 0.05585 -0.00355 -0.06821 0.01735 153 4XY 0.00808 -0.03420 0.03138 -0.03390 -0.00098 154 4XZ -0.00211 0.03926 0.00098 0.02777 0.04177 155 4YZ 0.00465 -0.03863 0.00454 0.02088 -0.03135 156 20 O 1S -0.00192 0.00516 -0.00412 0.00605 0.00189 157 2S -0.08000 0.16123 -0.00752 -0.16447 -0.03358 158 2PX -0.13080 0.11913 0.01510 -0.15473 0.04927 159 2PY -0.08031 0.13573 0.02933 0.11743 0.07941 160 2PZ -0.03108 0.07565 0.00022 -0.04302 -0.06630 161 3S 0.22239 -0.26432 0.00369 0.32499 0.19551 162 3PX 0.02094 0.04567 -0.11007 0.12564 -0.21067 163 3PY 0.10009 0.02835 -0.13137 -0.14158 -0.06327 164 3PZ 0.08950 -0.06055 -0.01649 -0.04921 0.14593 165 4XX -0.00850 0.06767 0.01157 0.02256 0.00507 166 4YY -0.01859 0.03047 -0.03832 -0.09659 -0.04683 167 4ZZ -0.04060 0.05576 0.00338 -0.06825 0.01915 168 4XY -0.00801 0.03407 0.03140 0.03377 0.00215 169 4XZ -0.00215 0.03935 -0.00106 0.02778 0.04150 170 4YZ -0.00460 0.03851 0.00433 -0.02097 0.03141 171 21 C 1S -0.03705 0.03281 0.00002 -0.04440 -0.01007 172 2S 0.08966 0.36776 -0.00059 0.18672 0.25862 173 2PX -0.10251 0.13145 0.00025 0.40349 -0.46648 174 2PY -0.00014 0.00021 -0.00181 0.00001 -0.00135 175 2PZ 0.28252 -0.29101 -0.00059 -0.24077 0.61805 176 3S -0.09577 -0.79167 0.00119 -0.18249 -0.41748 177 3PX 0.51329 -0.79481 -0.00037 -0.87793 0.94561 178 3PY 0.00027 -0.00046 -0.06149 0.00001 0.00250 179 3PZ -0.51562 0.54636 0.00065 0.22912 -1.56705 180 4XX -0.04809 0.01627 -0.00017 -0.17684 0.04125 181 4YY -0.00658 0.08769 -0.00011 0.08530 0.07729 182 4ZZ 0.00394 -0.00013 0.00021 0.07103 -0.08778 183 4XY 0.00000 0.00000 0.00575 0.00001 0.00008 184 4XZ 0.02921 -0.04688 0.00002 0.00914 -0.03466 185 4YZ 0.00000 0.00007 0.01288 -0.00001 0.00002 186 22 H 1S -0.36677 0.26432 -0.00037 -0.82207 0.20612 187 2S -0.11981 0.65257 0.00050 1.32450 -0.97158 188 23 H 1S -0.18411 0.16769 0.00091 0.12844 -0.42517 189 2S 0.36841 -0.25453 -0.00140 -0.42642 1.57327 91 92 93 94 95 V V V V V Eigenvalues -- 0.83794 0.84858 0.84876 0.86324 0.86489 1 1 C 1S 0.01818 0.01102 0.01093 -0.02093 0.01594 2 2S -0.19195 -0.12489 0.12616 0.20929 0.06892 3 2PX -0.12886 -0.00738 -0.31008 0.19926 -0.22797 4 2PY 0.17113 0.01296 -0.51071 0.14735 -0.01891 5 2PZ -0.07040 -0.00417 -0.26601 0.41713 -0.19473 6 3S 0.74226 0.40229 -1.86574 0.16960 -0.54843 7 3PX 0.30153 -0.05164 1.43255 -0.63445 0.33119 8 3PY 0.03338 -0.29368 1.97461 -0.86213 -0.20854 9 3PZ 0.07979 -0.08208 1.54516 -1.25163 0.55488 10 4XX -0.00822 0.00864 0.01735 0.01481 -0.02938 11 4YY 0.01817 -0.00025 -0.07203 0.04320 0.00070 12 4ZZ -0.01516 -0.00583 0.02237 -0.00847 0.04105 13 4XY 0.00016 0.02429 -0.00495 -0.01969 0.03517 14 4XZ -0.01864 0.02786 0.01459 -0.03264 -0.01143 15 4YZ -0.00729 0.01906 -0.00279 -0.04477 0.06076 16 2 C 1S 0.00866 -0.00776 -0.01309 -0.02354 0.00693 17 2S -0.03050 -0.05827 -0.00990 0.26386 0.00598 18 2PX 0.18643 0.09486 0.24160 -0.00046 -0.01650 19 2PY 0.10074 -0.14185 0.27578 0.24547 0.04195 20 2PZ 0.01816 -0.09274 0.10794 0.06922 -0.10878 21 3S 0.46439 0.15930 1.32317 -0.79812 0.47080 22 3PX -0.92139 0.09135 -1.20473 -0.15606 0.13443 23 3PY -0.13076 0.33648 -1.35820 -0.25855 -0.06752 24 3PZ -0.73755 0.08968 -0.02659 -0.08664 0.55839 25 4XX 0.03834 -0.00906 -0.01769 0.05180 0.03743 26 4YY -0.03412 -0.01080 -0.00120 -0.08011 -0.01578 27 4ZZ 0.01399 0.00196 0.04230 0.04435 0.00654 28 4XY -0.00653 0.00069 -0.03130 -0.00594 -0.03799 29 4XZ 0.02551 0.00119 0.00318 0.00605 0.03336 30 4YZ 0.00604 0.00217 -0.00311 0.04536 -0.02095 31 3 C 1S -0.00829 -0.01182 0.00960 0.02331 0.00791 32 2S 0.02332 -0.05719 -0.00947 -0.26369 -0.00448 33 2PX -0.19033 0.17231 -0.19390 0.00115 -0.01676 34 2PY 0.08453 0.03570 0.31095 0.24807 -0.03102 35 2PZ -0.02120 -0.05187 -0.13195 -0.06554 -0.11170 36 3S -0.45501 0.60714 -1.19164 0.78092 0.49856 37 3PX 0.93896 -0.32921 1.15955 0.15117 0.14045 38 3PY -0.10253 0.15763 -1.39834 -0.26432 0.04917 39 3PZ 0.76762 0.07979 0.04719 0.06596 0.56161 40 4XX -0.03788 -0.01415 0.01352 -0.05317 0.03570 41 4YY 0.03445 -0.01100 -0.00270 0.08068 -0.01282 42 4ZZ -0.01426 0.01669 -0.03912 -0.04455 0.00465 43 4XY -0.00652 0.01026 -0.02983 -0.00742 0.03764 44 4XZ -0.02547 0.00256 -0.00266 -0.00724 0.03315 45 4YZ 0.00574 -0.00088 -0.00360 0.04458 0.02252 46 4 C 1S -0.01860 0.01409 -0.00647 0.02037 0.01668 47 2S 0.19784 -0.07381 -0.16269 -0.21159 0.06006 48 2PX 0.12903 -0.11368 0.29005 -0.19116 -0.23453 49 2PY 0.16061 0.16022 -0.48278 0.14671 0.02141 50 2PZ 0.08227 -0.09540 0.24704 -0.41033 -0.20873 51 3S -0.79196 -0.26361 1.90288 -0.14860 -0.54165 52 3PX -0.30225 0.44455 -1.36646 0.62291 0.35004 53 3PY 0.05811 -0.39299 1.95156 -0.86889 0.18939 54 3PZ -0.08627 0.45659 -1.48169 1.23112 0.59326 55 4XX 0.01022 0.01410 -0.01359 -0.01371 -0.03000 56 4YY -0.01813 -0.02460 0.06751 -0.04326 -0.00054 57 4ZZ 0.01421 0.00185 -0.02290 0.00706 0.04128 58 4XY -0.00108 -0.02113 -0.01276 -0.01846 -0.03590 59 4XZ 0.01819 0.03079 -0.00399 0.03320 -0.01032 60 4YZ -0.00811 -0.01693 -0.00882 -0.04255 -0.06237 61 5 H 1S 0.06047 0.09723 0.17715 -0.32546 0.24163 62 2S -0.21471 -0.06567 -1.42755 1.29090 -0.43715 63 6 H 1S -0.06267 0.15144 -0.13289 0.31695 0.25265 64 2S 0.23037 -0.54945 1.31793 -1.27523 -0.47764 65 7 C 1S -0.01898 -0.01038 -0.00892 0.00019 -0.01130 66 2S 0.20351 0.15687 -0.00539 0.00009 0.22605 67 2PX -0.02063 -0.14725 -0.00532 -0.05416 0.00782 68 2PY 0.12247 0.06352 0.08032 0.32177 0.21378 69 2PZ -0.46335 -0.03505 -0.03538 -0.14718 -0.31040 70 3S 0.29561 -0.21057 -0.11853 0.51078 -0.75550 71 3PX 0.36847 0.10019 0.00089 0.27883 0.08989 72 3PY -1.04285 -0.22839 0.30783 -0.98080 -0.57900 73 3PZ 1.69565 0.06823 0.17271 0.44031 0.60558 74 4XX 0.00573 -0.03496 0.02436 0.01719 0.02296 75 4YY 0.03000 0.00939 -0.00050 0.04175 -0.00414 76 4ZZ 0.01108 0.02794 -0.03214 -0.02422 0.01387 77 4XY 0.00751 -0.00169 0.00764 0.00822 0.02323 78 4XZ 0.00052 -0.00368 -0.00933 -0.01960 -0.01211 79 4YZ 0.00720 0.02564 0.01018 0.01984 0.05391 80 8 H 1S -0.08227 -0.02452 -0.18903 -0.22116 -0.20071 81 2S 1.27314 0.18343 0.08357 0.70314 0.91660 82 9 C 1S 0.01926 -0.01289 0.00480 0.00020 -0.01136 83 2S -0.18986 0.14791 0.05527 -0.00742 0.22652 84 2PX 0.03624 -0.13973 -0.04780 0.05379 0.00928 85 2PY 0.12234 -0.08706 0.05477 0.32876 -0.20270 86 2PZ 0.45567 -0.04747 0.02312 0.15823 -0.30709 87 3S -0.32980 -0.24268 0.04857 -0.48462 -0.77037 88 3PX -0.39351 0.09417 0.03697 -0.28225 0.08337 89 3PY -1.03577 0.11148 0.36412 -0.99988 0.54920 90 3PZ -1.69112 0.13157 -0.14000 -0.46156 0.59766 91 4XX -0.00571 -0.02456 -0.03492 -0.01781 0.02236 92 4YY -0.02850 0.00875 0.00344 -0.04156 -0.00537 93 4ZZ -0.01147 0.01542 0.03969 0.02367 0.01475 94 4XY 0.00554 -0.00113 0.00837 0.00906 -0.02296 95 4XZ -0.00202 -0.00664 0.00795 0.02024 -0.01142 96 4YZ 0.00388 -0.02766 0.00157 0.02164 -0.05323 97 10 H 1S 0.07273 -0.08778 0.17173 0.22806 -0.19308 98 2S -1.24778 0.20762 -0.02299 -0.73454 0.89722 99 11 H 1S 0.05191 -0.04767 0.20244 0.28730 -0.05655 100 2S -0.18082 0.04904 -0.78850 -0.71187 0.04884 101 12 H 1S -0.05603 0.02566 -0.20489 -0.28438 -0.06798 102 2S 0.19520 -0.22930 0.75102 0.70679 0.08006 103 13 C 1S 0.00822 -0.00609 0.00621 -0.00096 -0.01044 104 2S -0.17777 0.13768 -0.01656 -0.07099 0.46993 105 2PX -0.35630 0.30098 0.12762 0.19444 -0.19920 106 2PY 0.24017 -0.07518 0.10717 0.12209 -0.15786 107 2PZ 0.30509 -0.45494 -0.31447 -0.20225 -0.01428 108 3S 0.40261 -0.46538 0.63924 0.02303 -0.80186 109 3PX 1.35608 -0.43716 -0.05913 -0.48889 0.42874 110 3PY -1.24597 0.26310 -0.59559 -0.38050 0.23648 111 3PZ -0.49972 0.51841 1.32003 0.81886 0.11199 112 4XX -0.00001 0.06217 -0.01013 0.00409 -0.02240 113 4YY -0.03012 0.01617 -0.01228 -0.01516 0.07208 114 4ZZ 0.01463 -0.06859 0.04481 -0.00341 0.02032 115 4XY -0.00277 0.05205 0.01139 0.02104 -0.07815 116 4XZ 0.01129 -0.03844 0.05411 -0.00565 0.00511 117 4YZ 0.01258 -0.10397 -0.01323 0.00716 -0.02501 118 14 H 1S 0.14219 -0.45808 0.02679 0.00126 -0.04757 119 2S -0.75362 0.98490 0.41552 0.42027 0.27128 120 15 H 1S -0.02429 0.38445 -0.07025 0.09096 -0.32980 121 2S 0.50960 -0.71560 -0.36158 -0.63399 0.72866 122 16 C 1S -0.00868 -0.00360 -0.00784 0.00132 -0.01040 123 2S 0.16766 0.12234 0.06322 0.05498 0.47174 124 2PX 0.36722 0.32636 -0.01816 -0.18717 -0.20570 125 2PY 0.23696 0.03217 0.12663 0.11710 0.16209 126 2PZ -0.31058 -0.53414 0.14080 0.20145 -0.00843 127 3S -0.35810 -0.21378 -0.76516 0.00386 -0.80520 128 3PX -1.38042 -0.42803 -0.09003 0.47428 0.44397 129 3PY -1.21930 -0.03851 -0.65480 -0.37462 -0.24796 130 3PZ 0.50192 0.93878 -1.06275 -0.81946 0.08571 131 4XX -0.00048 0.05497 0.03101 -0.00315 -0.02242 132 4YY 0.03070 0.01114 0.01685 0.01256 0.07252 133 4ZZ -0.01610 -0.04940 -0.06554 0.00267 0.02022 134 4XY -0.00451 -0.05301 -0.00720 0.01824 0.07893 135 4XZ -0.00938 -0.01732 -0.06418 0.00541 0.00492 136 4YZ 0.01176 0.10192 0.02334 0.00651 0.02527 137 17 H 1S -0.14922 -0.42100 -0.18133 -0.00022 -0.04801 138 2S 0.74544 1.06574 -0.05219 -0.42706 0.25800 139 18 H 1S 0.01826 0.33734 0.19960 -0.07846 -0.33203 140 2S -0.53097 -0.79559 0.09660 0.60724 0.74869 141 19 O 1S 0.00507 -0.00103 0.00231 0.00049 0.00503 142 2S 0.05695 0.02642 -0.04623 0.06271 -0.02139 143 2PX 0.03477 0.01071 -0.02606 -0.02043 0.01009 144 2PY 0.01490 0.01257 -0.04506 0.00414 -0.08221 145 2PZ -0.10032 -0.02458 0.07016 0.05168 0.07057 146 3S -0.41555 -0.02169 0.00793 -0.18564 -0.07883 147 3PX 0.12679 -0.06151 0.09121 0.02615 -0.04360 148 3PY 0.09655 0.01146 0.02824 0.06982 0.23228 149 3PZ 0.02331 0.01325 -0.02333 -0.06418 -0.09631 150 4XX 0.00857 0.02575 -0.03316 0.01593 0.00374 151 4YY 0.00988 -0.00231 -0.01495 -0.00144 -0.01641 152 4ZZ 0.02893 0.00092 0.00550 0.03184 -0.00847 153 4XY -0.01918 -0.00425 -0.00333 -0.01800 0.00005 154 4XZ -0.00182 -0.00765 0.00819 0.01724 -0.00642 155 4YZ -0.00489 -0.00331 -0.00973 -0.00937 0.01083 156 20 O 1S -0.00498 -0.00015 -0.00256 -0.00065 0.00504 157 2S -0.05931 0.00957 0.05243 -0.06249 -0.02362 158 2PX -0.03145 0.00133 0.02816 0.01981 0.01110 159 2PY 0.02011 0.00362 -0.04746 0.00159 0.08239 160 2PZ 0.09602 0.00032 -0.07430 -0.05438 0.06820 161 3S 0.43017 -0.01938 -0.01692 0.18826 -0.07414 162 3PX -0.14153 -0.02646 -0.10486 -0.02440 -0.04394 163 3PY 0.09268 -0.02081 0.02374 0.07712 -0.23037 164 3PZ -0.01380 0.00455 0.02561 0.06780 -0.09377 165 4XX -0.00805 0.01308 0.03950 -0.01632 0.00317 166 4YY -0.01305 -0.00717 0.01382 0.00185 -0.01637 167 4ZZ -0.02789 0.00291 -0.00513 -0.03163 -0.00960 168 4XY -0.01895 0.00516 -0.00190 -0.01816 -0.00056 169 4XZ 0.00446 -0.00424 -0.01087 -0.01708 -0.00712 170 4YZ -0.00291 0.00647 -0.00829 -0.00895 -0.01114 171 21 C 1S -0.00032 0.00076 0.00018 -0.00034 0.01797 172 2S 0.00854 0.00934 -0.00034 0.00497 -0.36076 173 2PX -0.01524 -0.02494 -0.00237 0.00314 -0.21005 174 2PY 0.03560 0.00005 -0.00052 0.00987 0.00012 175 2PZ 0.02016 0.05649 0.00716 0.00064 -0.02433 176 3S -0.01375 -0.00685 0.00202 -0.01322 0.93043 177 3PX 0.03145 0.14903 0.02179 -0.00836 0.52614 178 3PY -0.07778 0.01538 -0.08740 0.01770 0.00056 179 3PZ -0.05186 -0.12787 -0.01470 0.00270 -0.19015 180 4XX 0.00113 -0.00339 -0.00054 0.00029 -0.01112 181 4YY 0.00253 0.00189 -0.00020 0.00032 -0.02429 182 4ZZ -0.00264 0.00553 0.00119 -0.00084 0.03758 183 4XY -0.00515 0.00361 -0.02055 -0.01017 -0.00017 184 4XZ -0.00113 -0.00048 0.00012 0.00013 -0.01096 185 4YZ 0.00282 -0.00046 0.00260 -0.00427 -0.00008 186 22 H 1S 0.00606 -0.03228 -0.00565 -0.00095 0.09018 187 2S -0.03144 -0.08756 -0.01205 0.00900 -0.63593 188 23 H 1S -0.01311 -0.00760 -0.00002 -0.00559 0.29694 189 2S 0.05115 0.08008 0.00688 0.00575 -0.31523 96 97 98 99 100 V V V V V Eigenvalues -- 0.88055 0.88423 0.89238 0.89326 0.90781 1 1 C 1S -0.01188 -0.00899 0.01022 0.00190 -0.00896 2 2S 0.06916 0.09141 -0.15812 -0.13352 0.26724 3 2PX -0.02291 0.15541 -0.00354 0.03789 0.23959 4 2PY 0.29082 -0.24075 -0.12564 0.03090 0.15056 5 2PZ 0.25123 0.44640 0.09289 -0.11686 0.29204 6 3S -0.96931 0.40405 0.88461 -0.24443 -0.55903 7 3PX -0.16366 -0.59906 -0.25220 -0.04230 -0.55109 8 3PY -0.99987 1.34758 0.61217 -0.43600 -0.50238 9 3PZ -0.61577 -2.31413 -0.75204 0.16147 -0.84649 10 4XX 0.04161 0.02078 -0.01436 -0.01176 0.00664 11 4YY -0.03341 -0.02559 -0.02403 -0.04280 0.00233 12 4ZZ 0.00929 0.04141 0.04522 0.01944 0.03233 13 4XY 0.02359 -0.01266 0.00076 0.06383 -0.03007 14 4XZ -0.01702 0.02661 0.01599 0.03873 -0.02846 15 4YZ -0.00876 -0.02414 0.00716 0.03999 -0.04540 16 2 C 1S 0.01697 -0.00922 0.02024 0.00678 0.01142 17 2S -0.37083 -0.11128 -0.26850 -0.05124 -0.03633 18 2PX -0.08574 0.21924 -0.02678 -0.01465 0.06097 19 2PY -0.11805 -0.19614 -0.48169 -0.06987 -0.37033 20 2PZ -0.00229 0.24522 0.23605 -0.01492 -0.01106 21 3S 0.52941 -0.76328 0.33171 0.05194 -0.00528 22 3PX 0.32788 -1.05420 -0.50332 0.42162 0.02269 23 3PY 0.88458 0.81361 1.44710 0.24256 0.98819 24 3PZ 0.51423 -1.75340 -0.97554 0.55777 0.00033 25 4XX 0.03013 -0.02021 -0.00936 0.01696 -0.01620 26 4YY -0.02647 -0.00060 0.06528 0.00809 0.04382 27 4ZZ -0.04069 -0.02203 -0.07926 -0.03631 -0.04932 28 4XY -0.00539 0.01380 0.03523 0.01479 0.01376 29 4XZ -0.00377 -0.03090 -0.00288 0.01060 0.01670 30 4YZ -0.01104 0.07106 0.01731 -0.03931 0.00901 31 3 C 1S 0.01708 0.00913 -0.01953 0.00837 0.01148 32 2S -0.37015 0.11461 0.26459 -0.07428 -0.03798 33 2PX -0.08745 -0.21871 0.02608 -0.01446 0.06076 34 2PY 0.11459 -0.19774 -0.47108 0.10988 0.37277 35 2PZ -0.00625 -0.24477 -0.23609 0.00711 -0.00925 36 3S 0.54005 0.75705 -0.32914 0.07308 -0.00228 37 3PX 0.33782 1.05407 0.53583 0.36543 0.01819 38 3PY -0.87192 0.82292 1.41453 -0.36519 -0.99509 39 3PZ 0.53481 1.75029 1.01483 0.45696 -0.00821 40 4XX 0.03035 0.02011 0.01072 0.01612 -0.01614 41 4YY -0.02668 0.00090 -0.06396 0.01342 0.04406 42 4ZZ -0.04022 0.02214 0.07559 -0.04297 -0.04978 43 4XY 0.00565 0.01360 0.03380 -0.01780 -0.01408 44 4XZ -0.00350 0.03090 0.00398 0.00993 0.01662 45 4YZ 0.01184 0.07126 0.02055 0.03725 -0.00915 46 4 C 1S -0.01185 0.00906 -0.01001 0.00267 -0.00891 47 2S 0.06863 -0.09226 0.14753 -0.14485 0.26624 48 2PX -0.02491 -0.15446 0.00802 0.03796 0.23975 49 2PY -0.29414 -0.23879 -0.12733 -0.01732 -0.14929 50 2PZ 0.24599 -0.44894 -0.10177 -0.10543 0.29299 51 3S -0.97498 -0.39719 -0.89994 -0.17046 -0.55382 52 3PX -0.15572 0.59912 0.24433 -0.06616 -0.55316 53 3PY 1.01621 1.34178 0.64563 0.36553 0.49592 54 3PZ -0.59063 2.31909 0.75859 0.07855 -0.85249 55 4XX 0.04149 -0.02122 0.01310 -0.01259 0.00655 56 4YY -0.03305 0.02567 0.02040 -0.04506 0.00220 57 4ZZ 0.00863 -0.04142 -0.04305 0.02352 0.03256 58 4XY -0.02372 -0.01283 -0.00442 -0.06356 0.03011 59 4XZ -0.01736 -0.02622 -0.01283 0.04026 -0.02839 60 4YZ 0.00845 -0.02438 0.00397 -0.04021 0.04542 61 5 H 1S -0.02572 -0.10976 0.03149 0.31529 -0.16481 62 2S 0.82360 0.77765 -0.02956 -0.25022 1.04485 63 6 H 1S -0.02428 0.11159 -0.00514 0.31661 -0.16486 64 2S 0.81567 -0.78534 0.01142 -0.24738 1.04506 65 7 C 1S -0.00486 -0.00374 -0.00715 0.01217 -0.00967 66 2S -0.35416 -0.19082 0.10419 -0.33340 0.26438 67 2PX 0.00324 -0.02872 -0.01458 0.15075 -0.04490 68 2PY -0.13731 -0.09196 0.12761 -0.22820 0.13299 69 2PZ -0.08686 0.18370 -0.30316 0.28448 -0.08918 70 3S 0.55799 0.42382 0.25078 0.88372 -0.45992 71 3PX -0.08201 -0.03864 0.44913 -0.38838 0.13611 72 3PY 0.28570 0.41978 -0.85565 0.55765 -0.33890 73 3PZ -0.01881 -0.56290 1.13763 -0.62152 0.32601 74 4XX -0.06696 -0.00514 0.02683 -0.03099 0.01111 75 4YY -0.00582 -0.01546 0.02747 -0.00977 0.00537 76 4ZZ -0.00099 -0.01069 -0.01142 0.00541 0.02359 77 4XY -0.04323 -0.00070 0.00332 -0.04348 0.06219 78 4XZ -0.05022 -0.01041 -0.00330 0.07144 0.01983 79 4YZ 0.00581 -0.00311 0.01523 -0.04101 0.03997 80 8 H 1S 0.01385 0.01664 -0.16481 0.25220 -0.18082 81 2S -0.30103 -0.62165 1.01123 -1.06127 0.61614 82 9 C 1S -0.00485 0.00391 0.00811 0.01149 -0.00972 83 2S -0.35284 0.19127 -0.12850 -0.32464 0.26529 84 2PX 0.00381 0.03001 0.02721 0.14918 -0.04536 85 2PY 0.13750 -0.09106 0.14428 0.21678 -0.13426 86 2PZ -0.08804 -0.18043 0.32513 0.25903 -0.09131 87 3S 0.55241 -0.42122 -0.18266 0.90302 -0.46003 88 3PX -0.08473 0.03684 -0.47946 -0.35097 0.13956 89 3PY -0.28660 0.41714 -0.89390 -0.48749 0.34416 90 3PZ -0.01606 0.55794 -1.18268 -0.52708 0.33254 91 4XX -0.06702 0.00563 -0.02883 -0.02847 0.01125 92 4YY -0.00586 0.01545 -0.02819 -0.00761 0.00566 93 4ZZ -0.00085 0.01063 0.01195 0.00423 0.02340 94 4XY 0.04329 -0.00078 0.00648 0.04303 -0.06227 95 4XZ -0.05011 0.01137 0.00969 0.07082 0.01959 96 4YZ -0.00576 -0.00269 0.01829 0.03952 -0.04018 97 10 H 1S 0.01405 -0.01491 0.18387 0.23673 -0.18283 98 2S -0.29855 0.61565 -1.08974 -0.97636 0.62352 99 11 H 1S -0.00127 -0.03646 -0.28456 0.06633 0.35279 100 2S -0.64665 0.45029 1.27923 -0.32493 -0.93078 101 12 H 1S -0.00045 0.03643 0.29186 0.04250 0.35145 102 2S -0.65421 -0.44399 -1.30826 -0.21551 -0.92425 103 13 C 1S -0.01790 -0.00440 0.00430 -0.02076 0.00055 104 2S -0.07104 0.19743 -0.07757 -0.12345 0.04533 105 2PX -0.01605 -0.36593 0.10885 0.03122 0.04964 106 2PY -0.07329 0.13757 0.07678 0.01495 0.06097 107 2PZ 0.04634 0.13421 -0.37628 0.03554 0.12312 108 3S 0.52578 -0.35497 -0.04559 0.79040 0.23881 109 3PX 0.22701 1.35534 -0.05454 0.06237 0.11331 110 3PY -0.04579 -1.12551 -0.74810 -0.27355 -0.06001 111 3PZ -0.06025 -0.10131 1.19471 0.00681 -0.23763 112 4XX -0.02376 -0.02714 0.02113 -0.02822 0.00019 113 4YY 0.01311 -0.00003 -0.00659 0.01693 0.00497 114 4ZZ -0.00624 0.05024 -0.02738 -0.01957 0.00732 115 4XY 0.01731 -0.03304 -0.01649 0.00698 0.03113 116 4XZ 0.01538 0.03460 -0.03662 0.02972 0.03283 117 4YZ -0.05447 -0.00714 -0.03264 -0.03462 -0.01471 118 14 H 1S -0.25419 0.14984 -0.07260 -0.22059 -0.04620 119 2S 0.05747 -0.40454 0.73772 0.02639 -0.18854 120 15 H 1S -0.12556 -0.26391 0.19116 -0.18140 0.06341 121 2S 0.08674 0.89366 -0.63809 -0.02936 0.03018 122 16 C 1S -0.01787 0.00445 -0.00601 -0.02033 0.00057 123 2S -0.07257 -0.19868 0.06953 -0.12768 0.04460 124 2PX -0.01397 0.36639 -0.10791 0.03779 0.05050 125 2PY 0.07447 0.13606 0.07580 -0.02299 -0.06187 126 2PZ 0.04648 -0.13314 0.37946 0.00352 0.12041 127 3S 0.52873 0.35731 0.10753 0.78156 0.24011 128 3PX 0.21863 -1.35807 0.06472 0.06887 0.11488 129 3PY 0.03519 -1.12199 -0.72518 0.34844 0.06637 130 3PZ -0.06278 0.10008 -1.19082 0.11013 -0.22759 131 4XX -0.02358 0.02705 -0.02369 -0.02632 0.00035 132 4YY 0.01322 -0.00005 0.00816 0.01636 0.00493 133 4ZZ -0.00668 -0.05026 0.02615 -0.02155 0.00709 134 4XY -0.01763 -0.03298 -0.01656 -0.00535 -0.03101 135 4XZ 0.01522 -0.03435 0.03924 0.02692 0.03263 136 4YZ 0.05422 -0.00780 -0.02979 0.03728 0.01488 137 17 H 1S -0.25521 -0.14802 0.05518 -0.22591 -0.04656 138 2S 0.05800 0.40123 -0.73481 0.08750 -0.18284 139 18 H 1S -0.12368 0.26340 -0.20733 -0.16618 0.06531 140 2S 0.08226 -0.89447 0.63939 -0.07797 0.02497 141 19 O 1S -0.01298 -0.00097 0.00453 -0.00385 0.01198 142 2S 0.12911 -0.00450 -0.01827 -0.21696 -0.07015 143 2PX 0.16540 -0.07198 0.02402 0.02398 -0.07984 144 2PY 0.13218 0.01804 -0.00802 -0.16118 -0.24120 145 2PZ 0.15207 0.08513 -0.04665 -0.16535 -0.01376 146 3S 0.05149 0.02107 -0.23843 0.27742 -0.17358 147 3PX -0.22776 0.06356 0.10053 -0.11552 0.17274 148 3PY -0.36099 -0.05244 0.08917 0.15411 0.46463 149 3PZ -0.12368 -0.02206 0.03197 0.14948 -0.04752 150 4XX 0.04312 -0.01070 -0.01071 -0.07688 -0.01068 151 4YY 0.07695 -0.00123 -0.01656 -0.05419 -0.04997 152 4ZZ -0.00413 0.00555 0.01226 -0.09055 -0.01274 153 4XY -0.04484 0.00868 -0.02029 0.03934 0.01348 154 4XZ -0.02640 -0.00610 -0.00652 -0.02337 0.00817 155 4YZ 0.01065 -0.00978 -0.00120 0.02195 -0.01616 156 20 O 1S -0.01298 0.00106 -0.00471 -0.00346 0.01199 157 2S 0.12876 0.00160 -0.00109 -0.21784 -0.06980 158 2PX 0.16624 0.07067 -0.02284 0.02532 -0.07943 159 2PY -0.13195 0.02075 0.00743 0.16130 0.24088 160 2PZ 0.15105 -0.08796 0.03213 -0.16754 -0.01367 161 3S 0.05274 -0.01941 0.25987 0.25700 -0.17553 162 3PX -0.22872 -0.06218 -0.10804 -0.10605 0.17261 163 3PY 0.36089 -0.05708 0.07168 -0.16056 -0.46456 164 3PZ -0.12327 0.02450 -0.01928 0.15085 -0.04792 165 4XX 0.04310 0.00962 0.00389 -0.07771 -0.01062 166 4YY 0.07690 0.00010 0.01139 -0.05537 -0.05006 167 4ZZ -0.00435 -0.00617 -0.01998 -0.08914 -0.01242 168 4XY 0.04491 0.00796 -0.02381 -0.03751 -0.01334 169 4XZ -0.02634 0.00623 0.00462 -0.02385 0.00819 170 4YZ -0.01067 -0.00983 -0.00296 -0.02166 0.01616 171 21 C 1S 0.02893 -0.00019 -0.00068 -0.01617 0.01090 172 2S 0.27492 -0.00360 -0.03088 -0.69010 -0.30530 173 2PX -0.00538 -0.00075 -0.00973 -0.22633 -0.02859 174 2PY 0.00003 0.00333 0.02102 -0.00081 0.00014 175 2PZ -0.03927 -0.00021 -0.00417 -0.08462 -0.20109 176 3S -0.70037 0.00892 0.07539 1.67835 0.88415 177 3PX 0.45251 -0.00193 0.00729 0.20465 -0.33206 178 3PY -0.00037 -0.03778 -0.08749 0.00385 -0.00007 179 3PZ 0.18274 -0.00079 -0.00168 -0.04559 0.20772 180 4XX -0.04007 0.00027 0.00040 0.00699 0.01211 181 4YY -0.02071 -0.00004 -0.00202 -0.04846 0.01973 182 4ZZ 0.12044 -0.00081 -0.00217 -0.04688 -0.01485 183 4XY 0.00000 -0.00146 -0.00506 0.00023 0.00004 184 4XZ 0.05846 -0.00032 -0.00064 -0.01003 -0.04256 185 4YZ -0.00004 0.00581 0.00142 -0.00008 -0.00002 186 22 H 1S -0.16570 0.00189 0.01107 0.24067 0.18292 187 2S 0.20874 -0.00349 -0.03367 -0.76690 -0.15240 188 23 H 1S 0.38616 -0.00212 -0.00037 -0.01309 0.15889 189 2S -0.30920 0.00058 -0.01423 -0.30740 -0.45514 101 102 103 104 105 V V V V V Eigenvalues -- 0.93824 0.94484 0.95440 0.96255 0.98252 1 1 C 1S -0.00509 -0.00186 0.00273 0.00026 -0.01524 2 2S 0.35278 -0.19189 0.03559 -0.37597 -0.54247 3 2PX -0.05195 -0.20327 -0.00993 0.06608 0.04420 4 2PY 0.19741 -0.05428 0.16688 -0.22014 0.20653 5 2PZ 0.09690 -0.18631 -0.06987 0.06704 -0.15890 6 3S -0.82011 0.32428 -0.09205 0.90821 2.26103 7 3PX 0.09545 0.31028 0.16662 -0.52415 0.37729 8 3PY -0.33874 -0.01276 -0.93607 2.05825 -1.79937 9 3PZ -0.15729 0.28591 0.55623 -1.06887 1.17959 10 4XX 0.02571 -0.00423 0.00215 -0.01426 -0.02761 11 4YY 0.03803 -0.02837 0.02283 -0.03729 0.01573 12 4ZZ -0.02064 0.00886 -0.00564 0.00428 -0.06556 13 4XY -0.01793 0.00164 -0.00536 0.00281 -0.02688 14 4XZ -0.01520 0.00288 -0.01978 0.01735 -0.03920 15 4YZ -0.05536 0.03636 0.00752 -0.01173 -0.02546 16 2 C 1S 0.00174 -0.00520 0.00410 -0.01511 -0.01752 17 2S 0.27631 -0.39999 0.00882 0.23337 -0.36189 18 2PX 0.03273 0.02000 -0.01737 0.04242 0.01380 19 2PY 0.31259 -0.23912 -0.02087 0.23412 -0.10565 20 2PZ -0.10876 -0.03288 -0.13797 0.24522 0.09264 21 3S -0.60532 1.12915 0.35388 -1.77535 1.88726 22 3PX -0.07680 -0.17435 0.08381 -0.39197 -0.08166 23 3PY -0.35936 0.50666 0.02470 -0.59345 0.25728 24 3PZ 0.19131 -0.00382 0.90756 -1.91901 0.21846 25 4XX 0.01058 -0.01828 -0.02622 0.06112 -0.00319 26 4YY -0.04852 -0.01240 0.01838 -0.01131 -0.08251 27 4ZZ 0.08521 -0.02105 0.01832 -0.06072 0.04210 28 4XY -0.02736 -0.00859 -0.03527 0.03282 -0.03325 29 4XZ 0.00730 -0.03062 -0.01336 -0.04196 -0.00789 30 4YZ 0.00589 -0.01039 0.00732 -0.02362 0.03159 31 3 C 1S 0.00173 -0.00522 -0.00409 0.01509 0.01755 32 2S 0.27723 -0.39922 -0.00945 -0.23352 0.36220 33 2PX 0.03302 0.01987 0.01763 -0.04291 -0.01384 34 2PY -0.31283 0.23862 -0.02073 0.23451 -0.10576 35 2PZ -0.10929 -0.03304 0.13747 -0.24524 -0.09232 36 3S -0.60963 1.12543 -0.35118 1.77464 -1.88837 37 3PX -0.07654 -0.17401 -0.08558 0.39567 0.08038 38 3PY 0.35838 -0.50653 0.02338 -0.59445 0.25789 39 3PZ 0.19257 -0.00365 -0.90655 1.91960 -0.22014 40 4XX 0.01057 -0.01829 0.02624 -0.06114 0.00322 41 4YY -0.04852 -0.01239 -0.01862 0.01141 0.08254 42 4ZZ 0.08527 -0.02102 -0.01814 0.06056 -0.04210 43 4XY 0.02755 0.00869 -0.03516 0.03283 -0.03340 44 4XZ 0.00734 -0.03069 0.01328 0.04200 0.00784 45 4YZ -0.00591 0.01041 0.00736 -0.02355 0.03150 46 4 C 1S -0.00511 -0.00184 -0.00274 -0.00027 0.01521 47 2S 0.35336 -0.19155 -0.03547 0.37558 0.54213 48 2PX -0.05162 -0.20339 0.00843 -0.06578 -0.04408 49 2PY -0.19786 0.05411 0.16671 -0.22020 0.20672 50 2PZ 0.09740 -0.18624 0.06922 -0.06706 0.15917 51 3S -0.81982 0.32370 0.09135 -0.90819 -2.25898 52 3PX 0.09401 0.30987 -0.16389 0.52262 -0.37688 53 3PY 0.34109 0.01249 -0.93554 2.05942 -1.80099 54 3PZ -0.16014 0.28478 -0.55486 1.06823 -1.18007 55 4XX 0.02568 -0.00423 -0.00206 0.01418 0.02768 56 4YY 0.03815 -0.02835 -0.02283 0.03721 -0.01575 57 4ZZ -0.02059 0.00895 0.00555 -0.00418 0.06544 58 4XY 0.01794 -0.00163 -0.00533 0.00268 -0.02675 59 4XZ -0.01531 0.00289 0.01981 -0.01733 0.03917 60 4YZ 0.05534 -0.03635 0.00756 -0.01180 -0.02534 61 5 H 1S -0.25415 0.12675 -0.05895 0.11424 -0.20508 62 2S 0.63432 -0.42855 0.08122 -0.34738 -0.27921 63 6 H 1S -0.25441 0.12689 0.05888 -0.11391 0.20471 64 2S 0.63712 -0.42801 -0.08189 0.34730 0.27957 65 7 C 1S -0.00237 -0.00693 -0.01189 0.01349 -0.00833 66 2S -0.13421 0.00068 0.02165 0.03036 -0.53144 67 2PX 0.06479 0.06610 0.02356 -0.08638 -0.00625 68 2PY 0.01950 0.05568 0.08713 0.03905 0.02253 69 2PZ 0.03537 -0.11062 -0.19352 0.02901 0.16399 70 3S 0.26240 -0.31792 0.36638 -0.16443 1.24330 71 3PX -0.14379 -0.19765 -0.05618 0.67214 -0.06350 72 3PY -0.01646 -0.25541 -0.61148 -0.16753 -0.03400 73 3PZ -0.04432 0.17218 0.82540 -0.02525 -1.04063 74 4XX 0.00521 -0.02071 0.00682 -0.00868 -0.02464 75 4YY -0.02322 -0.00907 0.01144 0.00753 -0.01051 76 4ZZ 0.01492 0.01091 -0.00624 0.01791 -0.04740 77 4XY -0.00473 -0.03839 0.01021 -0.00337 0.00215 78 4XZ 0.02056 -0.00431 -0.00185 -0.01726 -0.06639 79 4YZ -0.03652 0.07689 0.00977 -0.01478 0.00921 80 8 H 1S 0.07747 -0.15190 -0.13130 0.16634 -0.12197 81 2S -0.20053 0.47644 0.80017 0.04029 -0.68330 82 9 C 1S -0.00239 -0.00693 0.01185 -0.01346 0.00831 83 2S -0.13426 0.00126 -0.02230 -0.03003 0.53162 84 2PX 0.06490 0.06589 -0.02293 0.08669 0.00604 85 2PY -0.01932 -0.05589 0.08693 0.03898 0.02257 86 2PZ 0.03542 -0.11136 0.19346 -0.02843 -0.16425 87 3S 0.26418 -0.31712 -0.36602 0.16403 -1.24385 88 3PX -0.14379 -0.19522 0.05395 -0.67231 0.06433 89 3PY 0.01736 0.25816 -0.61042 -0.16694 -0.03485 90 3PZ -0.04279 0.17677 -0.82573 0.02422 1.04104 91 4XX 0.00516 -0.02066 -0.00690 0.00866 0.02480 92 4YY -0.02328 -0.00892 -0.01155 -0.00756 0.01054 93 4ZZ 0.01506 0.01095 0.00628 -0.01775 0.04720 94 4XY 0.00471 0.03837 0.01041 -0.00354 0.00206 95 4XZ 0.02070 -0.00423 0.00188 0.01730 0.06627 96 4YZ 0.03655 -0.07688 0.00960 -0.01485 0.00906 97 10 H 1S 0.07817 -0.15143 0.13118 -0.16613 0.12130 98 2S -0.20018 0.47964 -0.79978 -0.04073 0.68437 99 11 H 1S -0.34816 0.03754 0.00326 0.05290 0.13402 100 2S 0.74092 -0.59168 0.02346 -0.62211 0.15388 101 12 H 1S -0.34774 0.03806 -0.00399 -0.05282 -0.13363 102 2S 0.74022 -0.59294 -0.02379 0.62093 -0.15360 103 13 C 1S 0.00605 0.00744 -0.02598 -0.01228 0.00452 104 2S -0.24742 -0.46511 0.70342 0.20172 0.09022 105 2PX 0.11704 0.32390 -0.24305 -0.03192 0.00090 106 2PY -0.02334 0.15291 -0.25733 -0.01395 0.08102 107 2PZ -0.16849 0.16536 -0.23714 -0.04057 -0.08389 108 3S 0.38819 0.88175 -1.80203 0.13154 -0.34533 109 3PX -0.21451 -0.55390 0.12798 0.54373 0.15919 110 3PY 0.01257 -0.06077 0.71040 -0.27006 -0.62992 111 3PZ 0.31616 -0.21807 0.67304 -0.28916 0.56422 112 4XX 0.01665 -0.01527 -0.00526 0.10392 -0.03502 113 4YY -0.04139 -0.08297 0.04943 0.01218 -0.00327 114 4ZZ -0.00666 0.02573 0.01924 -0.09052 0.04951 115 4XY -0.02260 0.00619 -0.01984 0.00763 -0.00187 116 4XZ -0.03711 -0.04984 0.05622 0.01609 0.02929 117 4YZ 0.00920 0.04381 -0.00598 -0.02849 0.00934 118 14 H 1S 0.07589 0.39941 -0.37411 -0.45714 0.16617 119 2S 0.09455 -0.72386 1.18069 0.36062 0.00298 120 15 H 1S 0.12238 0.23390 -0.51728 0.05333 -0.06784 121 2S -0.40926 -0.67653 0.93867 0.05524 0.05257 122 16 C 1S 0.00596 0.00735 0.02600 0.01224 -0.00449 123 2S -0.24578 -0.46294 -0.70459 -0.20436 -0.08864 124 2PX 0.11617 0.32336 0.24352 0.03260 -0.00136 125 2PY 0.02387 -0.15203 -0.25724 -0.01445 0.08120 126 2PZ -0.16806 0.16507 0.23776 0.04073 0.08409 127 3S 0.38383 0.87664 1.80366 -0.12447 0.34164 128 3PX -0.21457 -0.55490 -0.12863 -0.54438 -0.15876 129 3PY -0.01394 0.05965 0.70916 -0.26797 -0.63105 130 3PZ 0.31378 -0.21847 -0.67392 0.28981 -0.56474 131 4XX 0.01670 -0.01505 0.00541 -0.10396 0.03509 132 4YY -0.04130 -0.08291 -0.04969 -0.01254 0.00347 133 4ZZ -0.00667 0.02565 -0.01931 0.09049 -0.04953 134 4XY 0.02253 -0.00626 -0.01978 0.00764 -0.00193 135 4XZ -0.03692 -0.04968 -0.05642 -0.01642 -0.02902 136 4YZ -0.00911 -0.04363 -0.00604 -0.02839 0.00923 137 17 H 1S 0.07477 0.39747 0.37511 0.45764 -0.16633 138 2S 0.09520 -0.72072 -1.18174 -0.36217 -0.00306 139 18 H 1S 0.12059 0.23223 0.51785 -0.05273 0.06751 140 2S -0.40569 -0.67490 -0.94058 -0.05767 -0.05083 141 19 O 1S -0.00183 -0.00271 0.00300 0.00044 -0.00813 142 2S -0.06441 -0.01917 -0.04538 0.22324 -0.00332 143 2PX -0.06773 0.05498 -0.00945 0.09083 0.26167 144 2PY -0.08947 0.03321 -0.07337 0.22634 0.07373 145 2PZ 0.06433 -0.00814 0.00392 -0.16024 -0.19035 146 3S 0.03646 0.11219 -0.03094 -0.54375 0.08910 147 3PX 0.03576 -0.19424 0.10226 -0.11675 -0.46010 148 3PY 0.15848 -0.02882 0.15138 -0.28430 -0.14658 149 3PZ -0.11719 -0.00201 -0.05878 0.24560 0.28990 150 4XX -0.03443 0.02908 -0.01274 0.06208 -0.04522 151 4YY 0.00279 -0.00887 -0.00876 0.03607 -0.03129 152 4ZZ -0.04941 -0.03133 -0.01921 0.10223 0.06400 153 4XY 0.02907 -0.00579 -0.01338 0.00918 -0.01640 154 4XZ -0.01326 -0.01553 0.00031 -0.00326 -0.00610 155 4YZ 0.03055 0.02554 -0.00345 -0.00056 -0.01330 156 20 O 1S -0.00181 -0.00268 -0.00303 -0.00042 0.00814 157 2S -0.06442 -0.01893 0.04520 -0.22346 0.00343 158 2PX -0.06787 0.05484 0.00949 -0.09092 -0.26141 159 2PY 0.08963 -0.03328 -0.07348 0.22678 0.07356 160 2PZ 0.06429 -0.00846 -0.00371 0.15966 0.19085 161 3S 0.03607 0.11046 0.03173 0.54401 -0.08929 162 3PX 0.03633 -0.19336 -0.10310 0.11687 0.46000 163 3PY -0.15888 0.02856 0.15162 -0.28495 -0.14631 164 3PZ -0.11716 -0.00162 0.05847 -0.24490 -0.29049 165 4XX -0.03444 0.02920 0.01279 -0.06200 0.04513 166 4YY 0.00293 -0.00875 0.00878 -0.03626 0.03138 167 4ZZ -0.04955 -0.03133 0.01896 -0.10231 -0.06390 168 4XY -0.02907 0.00580 -0.01342 0.00918 -0.01633 169 4XZ -0.01331 -0.01558 -0.00043 0.00331 0.00609 170 4YZ -0.03050 -0.02552 -0.00366 -0.00052 -0.01318 171 21 C 1S 0.00440 -0.00422 -0.00001 -0.00001 0.00003 172 2S -0.69493 -0.34181 -0.00168 -0.00021 0.00043 173 2PX -0.22318 -0.22143 -0.00087 -0.00023 0.00020 174 2PY 0.00005 -0.00002 0.03654 -0.08639 -0.05063 175 2PZ -0.26314 0.05879 -0.00015 -0.00022 -0.00013 176 3S 1.83907 0.90048 0.00446 0.00074 -0.00112 177 3PX 0.31987 0.70136 0.00224 -0.00007 -0.00038 178 3PY 0.00000 0.00018 -0.07593 0.14592 0.13047 179 3PZ 0.46621 -0.29892 -0.00015 -0.00003 0.00049 180 4XX -0.02769 -0.05099 -0.00018 -0.00004 -0.00001 181 4YY -0.07912 -0.04053 -0.00019 -0.00002 -0.00002 182 4ZZ 0.05401 0.04822 0.00018 0.00002 0.00012 183 4XY -0.00002 -0.00004 -0.01010 0.01936 -0.06355 184 4XZ 0.00325 0.00591 0.00001 -0.00009 0.00002 185 4YZ -0.00004 -0.00004 -0.02238 0.07135 0.07636 186 22 H 1S 0.14865 -0.05343 0.00004 0.00022 0.00003 187 2S -0.63502 -0.61532 -0.00233 -0.00031 0.00064 188 23 H 1S 0.44471 0.20148 0.00106 0.00011 0.00013 189 2S -1.19515 -0.23002 -0.00210 -0.00027 -0.00004 106 107 108 109 110 V V V V V Eigenvalues -- 1.02987 1.06450 1.08630 1.12202 1.14493 1 1 C 1S -0.00104 -0.01521 -0.00763 0.01063 0.00783 2 2S -0.34395 -0.29198 -0.38500 0.16062 0.07408 3 2PX 0.06484 -0.22450 -0.12598 -0.06796 -0.01409 4 2PY 0.01473 -0.15201 0.05940 -0.09233 -0.01905 5 2PZ 0.03328 -0.01524 -0.06959 -0.10459 0.00841 6 3S 1.68590 0.86843 1.76470 -0.22187 -0.46848 7 3PX -0.32658 0.58266 0.17887 0.08593 0.57850 8 3PY 0.30358 0.84087 -0.93655 0.14088 0.41300 9 3PZ -0.46335 0.46224 0.27868 0.32074 0.93744 10 4XX -0.03697 0.02402 -0.00627 -0.03444 -0.03538 11 4YY -0.00630 0.01310 0.00546 0.03820 -0.00373 12 4ZZ 0.01606 -0.07595 -0.02603 0.01249 0.03842 13 4XY -0.01626 -0.07653 -0.00657 -0.01022 -0.02908 14 4XZ -0.02510 0.00681 -0.03835 -0.00117 -0.04298 15 4YZ -0.02219 0.00254 -0.01329 0.00627 -0.03747 16 2 C 1S 0.00424 -0.01006 0.00833 0.01478 -0.00081 17 2S 0.26941 -0.51545 -0.10275 0.08453 0.46912 18 2PX 0.02034 -0.05171 -0.18047 -0.06076 0.10997 19 2PY 0.02645 -0.00201 -0.04230 -0.11649 -0.18300 20 2PZ 0.20284 0.07189 0.07847 -0.03532 0.01035 21 3S -1.13097 1.06542 0.10917 -0.28532 -0.07379 22 3PX -0.43734 -0.27825 0.14737 0.36065 -0.51675 23 3PY 0.24895 -0.75842 0.54952 0.06901 -0.04484 24 3PZ -1.05969 -0.51722 0.02006 0.31510 0.20882 25 4XX 0.02096 -0.12475 0.04503 -0.05037 -0.06561 26 4YY 0.00360 0.05961 -0.05650 0.02822 0.07980 27 4ZZ -0.01150 0.00322 0.00438 0.02958 0.03186 28 4XY -0.02423 0.03189 -0.01814 -0.01761 -0.05275 29 4XZ 0.02007 -0.03377 0.00106 0.02937 0.08812 30 4YZ 0.01699 0.03212 0.01529 0.01599 0.04175 31 3 C 1S -0.00424 -0.01002 -0.00833 0.01476 0.00255 32 2S -0.26867 -0.51499 0.10316 0.08456 -0.41853 33 2PX -0.02048 -0.05245 0.18062 -0.06083 -0.10634 34 2PY 0.02626 0.00276 -0.04219 0.11713 -0.18202 35 2PZ -0.20250 0.07247 -0.07800 -0.03525 -0.01159 36 3S 1.12788 1.06640 -0.11250 -0.28430 -0.10975 37 3PX 0.43661 -0.27725 -0.14992 0.36316 0.52267 38 3PY 0.25045 0.75422 0.54986 -0.07246 -0.08138 39 3PZ 1.05611 -0.51633 -0.02442 0.31440 -0.21502 40 4XX -0.02108 -0.12461 -0.04510 -0.05023 0.06958 41 4YY -0.00355 0.05936 0.05667 0.02799 -0.07779 42 4ZZ 0.01159 0.00336 -0.00448 0.02963 -0.03279 43 4XY -0.02425 -0.03174 -0.01842 0.01747 -0.05833 44 4XZ -0.02004 -0.03349 -0.00112 0.02946 -0.08682 45 4YZ 0.01696 -0.03221 0.01528 -0.01581 0.04289 46 4 C 1S 0.00100 -0.01521 0.00753 0.01064 -0.00952 47 2S 0.34247 -0.29253 0.38230 0.16137 -0.11710 48 2PX -0.06557 -0.22503 0.12532 -0.06807 0.01361 49 2PY 0.01529 0.15156 0.05996 0.09263 -0.02018 50 2PZ -0.03361 -0.01557 0.06982 -0.10497 -0.00140 51 3S -1.67953 0.87368 -1.75589 -0.22197 0.57835 52 3PX 0.32782 0.58460 -0.17749 0.08608 -0.59294 53 3PY 0.30051 -0.83567 -0.94016 -0.14042 0.40772 54 3PZ 0.46376 0.46607 -0.27979 0.32229 -0.99343 55 4XX 0.03701 0.02382 0.00650 -0.03447 0.04002 56 4YY 0.00621 0.01323 -0.00572 0.03821 -0.00268 57 4ZZ -0.01620 -0.07586 0.02575 0.01258 -0.04235 58 4XY -0.01615 0.07663 -0.00637 0.01015 -0.03314 59 4XZ 0.02507 0.00650 0.03833 -0.00103 0.04411 60 4YZ -0.02200 -0.00241 -0.01306 -0.00623 -0.03237 61 5 H 1S -0.07755 -0.35723 -0.03915 0.02832 -0.34948 62 2S -0.04023 -0.48388 -0.15431 -0.23271 -0.29225 63 6 H 1S 0.07688 -0.35834 0.03827 0.02836 0.35329 64 2S 0.03814 -0.48415 0.15301 -0.23351 0.29787 65 7 C 1S -0.00067 0.02250 -0.00827 -0.01567 -0.00638 66 2S -0.32284 0.13323 -0.47945 -0.22801 0.44425 67 2PX 0.09695 0.08371 0.06494 0.09944 -0.22323 68 2PY 0.09487 -0.15260 -0.00865 0.04314 -0.22257 69 2PZ 0.04295 0.13511 -0.12243 -0.06175 -0.05707 70 3S 2.44064 -0.05915 1.65408 -0.16898 -1.37880 71 3PX 0.65860 0.01617 0.15757 -0.50619 0.94511 72 3PY -1.47552 0.29733 -0.71594 -0.33494 1.05353 73 3PZ 0.75283 -0.29488 0.81109 0.05014 1.00226 74 4XX 0.00392 0.04355 -0.07101 -0.02270 -0.01380 75 4YY 0.01674 0.03621 0.00026 -0.02620 0.00933 76 4ZZ 0.03140 -0.05179 0.03169 -0.02170 0.02258 77 4XY -0.01073 0.03892 -0.01536 -0.01105 0.01283 78 4XZ 0.08322 -0.03644 -0.00795 0.00522 0.02285 79 4YZ -0.04215 -0.01392 0.00008 -0.10964 -0.06597 80 8 H 1S 0.40477 0.09821 0.23376 0.03132 0.29667 81 2S 0.05333 -0.30862 0.05659 -0.00512 0.11288 82 9 C 1S 0.00068 0.02244 0.00831 -0.01567 0.00603 83 2S 0.32299 0.13130 0.48025 -0.22779 -0.42622 84 2PX -0.09678 0.08402 -0.06490 0.09961 0.21808 85 2PY 0.09522 0.15222 -0.00834 -0.04361 -0.21914 86 2PZ -0.04267 0.13499 0.12288 -0.06096 0.06168 87 3S -2.44059 -0.04815 -1.65409 -0.16844 1.36376 88 3PX -0.65926 0.01779 -0.15765 -0.50825 -0.96740 89 3PY -1.47524 -0.29101 -0.71648 0.33635 1.03370 90 3PZ -0.75421 -0.29146 -0.81228 0.04574 -1.01534 91 4XX -0.00408 0.04339 0.07101 -0.02254 0.01012 92 4YY -0.01662 0.03627 -0.00010 -0.02635 -0.00501 93 4ZZ -0.03140 -0.05169 -0.03175 -0.02170 -0.02505 94 4XY -0.01095 -0.03882 -0.01575 0.01112 0.00794 95 4XZ -0.08340 -0.03637 0.00783 0.00535 -0.02180 96 4YZ -0.04196 0.01403 0.00014 0.10947 -0.06547 97 10 H 1S -0.40449 0.09926 -0.23376 0.03022 -0.30853 98 2S -0.05419 -0.30761 -0.05734 -0.00619 -0.11609 99 11 H 1S 0.01546 0.31465 0.13610 0.17046 -0.07253 100 2S -0.16668 -0.17770 0.11840 -0.15889 0.04182 101 12 H 1S -0.01529 0.31560 -0.13544 0.17151 0.07235 102 2S 0.16784 -0.17661 -0.11849 -0.15736 -0.02921 103 13 C 1S -0.00384 -0.00174 0.00087 -0.01471 -0.03270 104 2S -0.04031 0.15354 0.02981 -0.26181 -0.41863 105 2PX 0.06131 -0.10809 -0.00034 0.15179 0.19340 106 2PY 0.06645 -0.00469 0.01542 0.06554 -0.02130 107 2PZ -0.06152 -0.18400 -0.06390 -0.13114 -0.02293 108 3S 0.17146 -0.91769 -0.45156 0.99857 1.65989 109 3PX -0.09386 -0.27934 -0.10493 -0.26450 -1.04615 110 3PY -0.60625 0.04193 -0.34101 -0.34621 0.12321 111 3PZ 0.15255 0.13479 0.14061 0.44202 0.35560 112 4XX -0.00790 0.04083 -0.01062 0.02889 -0.10154 113 4YY -0.00751 0.03147 -0.00319 -0.01410 -0.01093 114 4ZZ 0.00209 -0.06219 0.00604 -0.05735 0.05524 115 4XY 0.00826 0.03762 0.01069 -0.06942 0.00738 116 4XZ 0.00880 0.03744 0.00189 -0.00137 0.02632 117 4YZ -0.00272 0.10551 0.01335 0.05410 0.00677 118 14 H 1S -0.01330 -0.11874 0.02146 -0.02240 0.03224 119 2S -0.07224 0.36409 0.03230 0.04970 -0.33306 120 15 H 1S -0.04221 -0.14601 -0.02380 -0.11331 -0.35684 121 2S -0.23079 0.06445 -0.08126 -0.41832 -0.50237 122 16 C 1S 0.00386 -0.00177 -0.00084 -0.01471 0.03175 123 2S 0.04039 0.15356 -0.02902 -0.26219 0.40378 124 2PX -0.06137 -0.10777 -0.00009 0.15172 -0.19135 125 2PY 0.06654 0.00475 0.01550 -0.06562 -0.02309 126 2PZ 0.06080 -0.18451 0.06380 -0.13068 0.03096 127 3S -0.17339 -0.91985 0.44791 0.99764 -1.58071 128 3PX 0.09301 -0.28188 0.10472 -0.26490 1.06651 129 3PY -0.60715 -0.04069 -0.34208 0.34783 0.14168 130 3PZ -0.15037 0.13467 -0.14033 0.43764 -0.35870 131 4XX 0.00801 0.04070 0.01065 0.02911 0.10019 132 4YY 0.00749 0.03126 0.00328 -0.01431 0.00913 133 4ZZ -0.00217 -0.06195 -0.00606 -0.05741 -0.05424 134 4XY 0.00836 -0.03761 0.01057 0.06931 0.00842 135 4XZ -0.00885 0.03758 -0.00175 -0.00144 -0.02255 136 4YZ -0.00290 -0.10579 0.01323 -0.05417 0.00937 137 17 H 1S 0.01358 -0.11925 -0.02154 -0.02319 -0.03637 138 2S 0.07336 0.36481 -0.03170 0.04829 0.31109 139 18 H 1S 0.04216 -0.14652 0.02371 -0.11295 0.35495 140 2S 0.23052 0.06342 0.08210 -0.41840 0.50276 141 19 O 1S 0.00021 0.00270 -0.00779 -0.01432 0.01549 142 2S -0.41898 0.11248 -0.05914 -0.29586 0.19584 143 2PX -0.16311 -0.12157 -0.26141 0.05348 0.08068 144 2PY -0.26612 0.00071 0.27696 -0.14943 0.15438 145 2PZ -0.21754 0.07331 0.29958 0.42965 -0.01434 146 3S 0.53297 -0.17397 -0.09914 0.84988 -0.93975 147 3PX 0.59031 0.06540 0.52122 -0.16807 0.08234 148 3PY 0.55012 -0.06735 -0.38550 0.21690 -0.23578 149 3PZ 0.48060 -0.06539 -0.37541 -0.82457 0.06848 150 4XX -0.15596 0.04697 0.06786 -0.16021 0.04327 151 4YY -0.08223 -0.01571 -0.08973 0.00278 0.06582 152 4ZZ -0.15187 0.06560 -0.04695 -0.10309 0.08572 153 4XY 0.02774 -0.02875 -0.02384 0.05213 0.01228 154 4XZ -0.04903 0.02554 -0.10529 -0.01897 -0.01204 155 4YZ -0.00026 0.01049 -0.00832 -0.05563 -0.03296 156 20 O 1S -0.00021 0.00269 0.00782 -0.01433 -0.01523 157 2S 0.41925 0.11175 0.05991 -0.29606 -0.19274 158 2PX 0.16319 -0.12254 0.26113 0.05351 -0.08133 159 2PY -0.26635 -0.00097 0.27676 0.14977 0.14164 160 2PZ 0.21749 0.07346 -0.29925 0.42959 0.03330 161 3S -0.53329 -0.17374 0.09733 0.85208 0.92533 162 3PX -0.59079 0.06803 -0.52114 -0.16888 -0.09413 163 3PY 0.55097 0.06721 -0.38501 -0.21724 -0.21803 164 3PZ -0.48013 -0.06501 0.37526 -0.82447 -0.10491 165 4XX 0.15617 0.04689 -0.06747 -0.16037 -0.03881 166 4YY 0.08219 -0.01601 0.08965 0.00278 -0.07111 167 4ZZ 0.15197 0.06531 0.04733 -0.10311 -0.08089 168 4XY 0.02781 0.02868 -0.02373 -0.05209 0.01217 169 4XZ 0.04905 0.02525 0.10537 -0.01873 0.01211 170 4YZ -0.00038 -0.01055 -0.00832 0.05563 -0.03010 171 21 C 1S 0.00000 -0.01186 -0.00004 0.01934 -0.00176 172 2S -0.00033 -0.32701 -0.00096 0.36356 -0.03079 173 2PX -0.00057 -0.31183 -0.00062 0.09802 -0.00424 174 2PY 0.22570 -0.00006 -0.04181 -0.00015 -0.05793 175 2PZ 0.00016 -0.09626 -0.00007 0.02538 0.00089 176 3S 0.00135 1.10378 0.00264 -0.47482 0.08134 177 3PX 0.00123 0.41294 0.00100 -0.39830 0.00434 178 3PY -0.96705 0.00106 -0.18354 0.00002 0.11340 179 3PZ -0.00088 0.20007 -0.00019 0.26245 0.00398 180 4XX -0.00016 -0.09000 -0.00020 0.16390 -0.00210 181 4YY 0.00002 0.00845 0.00002 0.00537 -0.00011 182 4ZZ 0.00011 0.01745 -0.00002 -0.04549 -0.00231 183 4XY -0.02863 -0.00006 0.14354 -0.00003 -0.01804 184 4XZ -0.00004 -0.06474 -0.00015 0.15232 -0.00187 185 4YZ -0.01160 0.00005 -0.07342 0.00001 0.05197 186 22 H 1S 0.00007 0.13565 0.00016 0.03388 -0.00207 187 2S -0.00119 -0.54805 -0.00136 0.33226 -0.02194 188 23 H 1S 0.00042 0.20123 0.00035 -0.20673 -0.00534 189 2S -0.00047 -0.66519 -0.00101 0.26704 -0.01823 111 112 113 114 115 V V V V V Eigenvalues -- 1.14720 1.19664 1.22467 1.23182 1.24547 1 1 C 1S 0.02413 -0.01640 0.01859 0.01654 0.00531 2 2S 0.61453 -0.57152 0.52417 0.30405 -0.05039 3 2PX 0.00050 -0.09432 -0.08319 0.04081 -0.08562 4 2PY -0.02447 -0.04822 -0.07962 0.04837 -0.00235 5 2PZ -0.10709 0.06782 -0.12614 -0.00947 -0.04233 6 3S -1.50741 2.02550 -0.50699 -1.19317 -0.35513 7 3PX 0.24216 -0.07751 0.07367 -0.15703 0.11655 8 3PY -0.00413 0.43496 -0.45257 -0.49225 -0.22881 9 3PZ 0.84149 -0.66560 0.71523 0.12065 0.27328 10 4XX -0.06537 -0.00266 -0.05736 -0.03896 -0.01679 11 4YY 0.09256 -0.08670 0.01303 0.03453 0.01695 12 4ZZ 0.05318 0.04613 0.09649 0.04069 0.01136 13 4XY -0.06210 -0.01207 0.00943 -0.01869 0.18904 14 4XZ -0.01409 -0.09167 0.00327 -0.05858 0.01985 15 4YZ 0.06719 -0.04535 -0.03121 0.05732 -0.04043 16 2 C 1S -0.02614 0.01119 -0.01779 0.00861 -0.01575 17 2S -0.70261 0.35344 -0.10202 -0.23616 -0.28724 18 2PX -0.03431 0.02361 -0.04493 -0.19589 -0.09437 19 2PY 0.00916 -0.08386 -0.36615 -0.08221 -0.05697 20 2PZ 0.01901 0.12999 0.05261 0.00295 -0.00255 21 3S 2.62593 -1.37152 1.55326 0.81768 0.32708 22 3PX -0.15400 -0.51912 0.51192 0.36161 0.84741 23 3PY -0.53711 0.61457 1.80003 0.18931 0.42667 24 3PZ 0.02421 -1.01663 -0.33147 0.48431 0.46431 25 4XX -0.06312 0.07291 0.06682 0.07352 0.01615 26 4YY -0.02638 -0.00259 -0.13080 -0.07687 -0.01269 27 4ZZ 0.01818 -0.04522 0.02156 0.01884 -0.05522 28 4XY -0.08202 -0.07731 -0.03663 -0.03411 -0.02237 29 4XZ -0.01813 0.05366 0.08048 -0.02250 0.05903 30 4YZ 0.01733 0.00483 -0.06016 0.02532 -0.01860 31 3 C 1S -0.02605 0.01113 0.01785 0.00808 -0.01589 32 2S -0.73396 0.35298 0.09167 -0.23976 -0.28758 33 2PX -0.04157 0.02330 0.03815 -0.19728 -0.09506 34 2PY -0.02170 0.08499 -0.36285 0.09179 0.06111 35 2PZ 0.01787 0.12986 -0.05194 0.00431 -0.00224 36 3S 2.62587 -1.36981 -1.52731 0.86129 0.33808 37 3PX -0.11798 -0.51743 -0.49233 0.37835 0.85439 38 3PY 0.53104 -0.62301 1.78986 -0.23769 -0.45148 39 3PZ 0.00985 -1.01780 0.34628 0.47564 0.45855 40 4XX -0.05846 0.07332 -0.06437 0.07543 0.01729 41 4YY -0.03183 -0.00309 0.12846 -0.08074 -0.01423 42 4ZZ 0.01589 -0.04530 -0.02192 0.01951 -0.05530 43 4XY 0.07820 0.07725 -0.03529 0.03481 0.02300 44 4XZ -0.02415 0.05371 -0.08030 -0.02060 0.06009 45 4YZ -0.01428 -0.00465 -0.06054 -0.02347 0.01957 46 4 C 1S 0.02363 -0.01643 -0.01810 0.01701 0.00565 47 2S 0.61072 -0.57205 -0.51752 0.31805 -0.04210 48 2PX 0.00182 -0.09466 0.08232 0.03863 -0.08574 49 2PY 0.02337 0.04849 -0.08014 -0.04617 0.00331 50 2PZ -0.10727 0.06745 0.12516 -0.01306 -0.04341 51 3S -1.47999 2.03390 0.47576 -1.20611 -0.36420 52 3PX 0.19934 -0.07881 -0.07511 -0.15557 0.11045 53 3PY 0.03132 -0.43024 -0.43999 0.50590 0.23367 54 3PZ 0.77121 -0.66691 -0.70751 0.14038 0.27277 55 4XX -0.06283 -0.00283 0.05602 -0.04042 -0.01760 56 4YY 0.09266 -0.08664 -0.01196 0.03487 0.01697 57 4ZZ 0.05074 0.04625 -0.09506 0.04313 0.01307 58 4XY 0.05976 0.01202 0.00795 0.01832 -0.18926 59 4XZ -0.01082 -0.09161 -0.00505 -0.05825 0.02006 60 4YZ -0.06981 0.04539 -0.03230 -0.05649 0.04055 61 5 H 1S -0.07961 0.02325 0.00246 0.14310 0.03093 62 2S -0.11223 -0.13429 -0.06897 0.23621 -0.19921 63 6 H 1S -0.05374 0.02406 0.00115 0.14350 0.03349 64 2S -0.08980 -0.13417 0.07074 0.23410 -0.19610 65 7 C 1S 0.00513 -0.01710 -0.00142 -0.00504 0.02021 66 2S -0.21520 -0.28785 0.10613 -0.49098 0.42950 67 2PX 0.04902 0.12075 -0.08220 0.21305 -0.16204 68 2PY 0.04679 0.03610 0.05655 -0.07196 0.09053 69 2PZ -0.07546 0.10659 0.11473 -0.01060 0.00398 70 3S 0.11616 0.68725 0.80864 1.19669 -0.75144 71 3PX 0.38306 0.17694 0.64238 -0.22333 0.60511 72 3PY -0.27452 -0.20884 -0.69662 0.43915 -0.37775 73 3PZ 0.24374 0.14058 -0.15179 0.12344 0.20811 74 4XX 0.05258 -0.12055 0.01010 0.04139 0.12094 75 4YY -0.05745 -0.04276 0.01283 -0.06677 0.00142 76 4ZZ 0.03437 0.11821 0.01441 0.02932 -0.04902 77 4XY -0.07063 0.15533 -0.02423 0.04512 0.06126 78 4XZ -0.01609 -0.03273 0.05107 -0.04043 -0.04197 79 4YZ 0.00443 -0.04099 0.03431 0.04213 -0.08101 80 8 H 1S 0.17785 0.25381 0.02126 -0.01619 0.10986 81 2S 0.07626 -0.29673 0.10566 -0.38481 0.47080 82 9 C 1S 0.00555 -0.01707 0.00150 -0.00502 0.02009 83 2S -0.24533 -0.28769 -0.11543 -0.48806 0.42952 84 2PX 0.06393 0.12062 0.08707 0.21139 -0.16362 85 2PY -0.06201 -0.03672 0.05716 0.06980 -0.09095 86 2PZ -0.07128 0.10692 -0.11434 -0.00691 0.00478 87 3S 0.21294 0.69237 -0.78353 1.21702 -0.73484 88 3PX 0.31878 0.18037 -0.64137 -0.21042 0.61773 89 3PY 0.34745 0.21251 -0.70140 -0.42063 0.38748 90 3PZ 0.17368 0.14151 0.15720 0.11326 0.21042 91 4XX 0.05350 -0.12062 -0.00777 0.04173 0.12070 92 4YY -0.05798 -0.04267 -0.01495 -0.06640 0.00153 93 4ZZ 0.03277 0.11845 -0.01369 0.02957 -0.04850 94 4XY 0.07133 -0.15512 -0.02632 -0.04444 -0.06098 95 4XZ -0.01761 -0.03242 -0.05272 -0.03908 -0.04139 96 4YZ -0.00912 0.04080 0.03423 -0.04348 0.08064 97 10 H 1S 0.15692 0.25448 -0.01923 -0.01710 0.11069 98 2S 0.06868 -0.29586 -0.11159 -0.38332 0.47320 99 11 H 1S -0.00255 -0.03225 0.55001 -0.04430 -0.13107 100 2S -0.17364 -0.03368 0.83034 -0.20230 -0.33005 101 12 H 1S 0.00296 -0.03018 -0.55191 -0.02896 -0.12388 102 2S -0.17498 -0.03057 -0.83923 -0.17978 -0.31948 103 13 C 1S 0.01307 0.02230 0.00599 0.01870 -0.04905 104 2S 0.19641 0.30194 0.00958 0.37089 -0.96879 105 2PX -0.02682 0.03672 -0.13967 0.17338 -0.12906 106 2PY -0.03045 -0.00844 -0.04892 0.06181 -0.07746 107 2PZ -0.12775 0.06898 0.00121 -0.05228 0.01305 108 3S -1.13385 -0.93155 -1.00679 -0.40037 2.20158 109 3PX -0.33859 0.02700 0.52203 -0.23365 0.47134 110 3PY 0.30676 0.40233 -1.11697 -0.00961 -0.21634 111 3PZ 0.07715 0.02514 -0.52156 0.22915 0.13388 112 4XX 0.01788 -0.00036 0.05883 -0.00609 -0.07429 113 4YY 0.02497 0.02754 -0.02420 0.03915 -0.07939 114 4ZZ -0.01468 0.02688 -0.03676 0.02684 -0.00678 115 4XY 0.01849 -0.07305 0.06824 -0.03795 -0.04882 116 4XZ -0.05194 -0.07037 -0.01334 -0.02969 -0.03732 117 4YZ 0.04197 -0.06267 0.04012 -0.04130 -0.08934 118 14 H 1S 0.06576 0.12878 -0.17773 0.07369 -0.14962 119 2S 0.32126 0.18776 -0.22246 0.28743 -0.35125 120 15 H 1S 0.01677 0.16125 0.06647 0.07736 -0.13050 121 2S -0.02889 0.14670 0.12599 -0.11633 -0.16203 122 16 C 1S 0.01530 0.02231 -0.00604 0.01893 -0.04895 123 2S 0.22430 0.30200 -0.01129 0.37194 -0.96888 124 2PX -0.04033 0.03614 0.14351 0.16911 -0.13107 125 2PY 0.02883 0.00859 -0.04994 -0.06055 0.07819 126 2PZ -0.12579 0.06867 -0.00316 -0.05167 0.01249 127 3S -1.24549 -0.93623 1.02068 -0.43129 2.18687 128 3PX -0.26578 0.02787 -0.52587 -0.21729 0.47737 129 3PY -0.29678 -0.39854 -1.11292 0.03971 0.23021 130 3PZ 0.05180 0.02498 0.53250 0.21195 0.12838 131 4XX 0.02501 -0.00004 -0.06015 -0.00406 -0.07345 132 4YY 0.02552 0.02755 0.02436 0.03856 -0.07961 133 4ZZ -0.01854 0.02649 0.03761 0.02545 -0.00750 134 4XY -0.01801 0.07269 0.06982 0.03604 0.04775 135 4XZ -0.05357 -0.07057 0.01168 -0.03019 -0.03760 136 4YZ -0.04151 0.06268 0.04271 0.04014 0.08891 137 17 H 1S 0.06330 0.12827 0.17849 0.06846 -0.15167 138 2S 0.34302 0.18784 0.22737 0.28144 -0.35334 139 18 H 1S 0.04111 0.16116 -0.06602 0.08004 -0.12976 140 2S 0.00599 0.14694 -0.13289 -0.11134 -0.16046 141 19 O 1S -0.00366 0.01614 0.00654 0.01203 -0.00479 142 2S -0.03926 0.24949 0.15438 0.17878 0.06118 143 2PX 0.02355 -0.03473 -0.11967 -0.34196 -0.23161 144 2PY -0.17545 -0.22604 -0.00280 0.16870 -0.01132 145 2PZ -0.28048 0.00850 -0.14990 0.08617 -0.01585 146 3S 0.18193 -0.51473 -0.36970 -0.54118 0.14101 147 3PX 0.14765 0.12199 0.31169 0.84330 0.51226 148 3PY 0.24120 0.40861 0.07505 -0.32670 -0.05974 149 3PZ 0.54238 0.14767 0.39853 -0.12372 0.15257 150 4XX -0.06323 0.12341 0.07088 0.09242 -0.03435 151 4YY 0.07942 0.05734 0.04456 -0.05548 -0.00766 152 4ZZ -0.06890 0.02879 0.00665 0.13573 0.05888 153 4XY -0.00328 -0.05039 0.00724 0.04420 0.01213 154 4XZ -0.00295 0.04173 0.02850 0.01422 0.04830 155 4YZ 0.04421 -0.06551 0.05826 -0.07920 0.00454 156 20 O 1S -0.00467 0.01614 -0.00623 0.01217 -0.00467 157 2S -0.05195 0.24928 -0.14797 0.18310 0.06347 158 2PX 0.01848 -0.03572 0.10677 -0.34541 -0.23277 159 2PY 0.18606 0.22584 -0.00602 -0.16809 0.01090 160 2PZ -0.27957 0.00777 0.15263 0.08214 -0.01852 161 3S 0.24417 -0.51451 0.35606 -0.54878 0.13272 162 3PX 0.14093 0.12477 -0.28130 0.85090 0.51708 163 3PY -0.25785 -0.40864 0.08250 0.32398 0.05925 164 3PZ 0.53762 0.14986 -0.40056 -0.11307 0.15947 165 4XX -0.06593 0.12355 -0.06853 0.09459 -0.03320 166 4YY 0.07503 0.05708 -0.04570 -0.05430 -0.00717 167 4ZZ -0.07442 0.02865 -0.00236 0.13571 0.05914 168 4XY 0.00420 0.05014 0.00587 -0.04433 -0.01210 169 4XZ -0.00203 0.04173 -0.02725 0.01522 0.04834 170 4YZ -0.04634 0.06530 0.06058 0.07709 -0.00546 171 21 C 1S 0.05062 0.04539 0.00023 -0.00695 0.03627 172 2S 0.87587 0.75299 0.00444 -0.08938 0.59700 173 2PX 0.11688 -0.34477 0.00064 0.09746 0.00387 174 2PY -0.00195 0.00004 0.00670 -0.00011 0.00023 175 2PZ -0.02259 0.02034 -0.00171 -0.08691 -0.07399 176 3S -2.31916 -1.17695 -0.01864 -0.36240 -1.78659 177 3PX -0.08672 0.64187 -0.00713 -0.54366 -0.05247 178 3PY 0.00369 0.00174 -0.26557 0.00328 0.00167 179 3PZ -0.13271 -0.47335 0.01011 0.59849 0.40941 180 4XX 0.05533 -0.03913 0.00075 0.03690 0.01977 181 4YY -0.00188 0.12114 0.00098 0.04941 0.02433 182 4ZZ 0.07541 0.04272 -0.00211 -0.15514 -0.00934 183 4XY -0.00060 -0.00017 0.05951 -0.00092 -0.00047 184 4XZ 0.05650 -0.00258 -0.00286 -0.19133 -0.07787 185 4YZ 0.00163 -0.00001 0.00240 0.00034 -0.00006 186 22 H 1S 0.05305 0.12194 0.00394 0.16450 0.20642 187 2S 0.61113 -0.22034 0.00534 0.23940 0.34955 188 23 H 1S 0.16659 0.22312 -0.00062 -0.12582 0.12314 189 2S 0.51453 0.49362 0.00008 -0.09546 0.08401 116 117 118 119 120 V V V V V Eigenvalues -- 1.29735 1.34489 1.37465 1.43127 1.44015 1 1 C 1S -0.03284 0.01445 0.00999 0.00442 -0.02440 2 2S -0.61775 0.43122 0.22924 -0.04635 -0.45399 3 2PX -0.19061 0.05306 0.01451 0.06918 0.07289 4 2PY -0.02109 -0.07176 0.06246 0.07606 -0.02350 5 2PZ -0.07644 -0.09559 -0.02894 0.01769 0.04647 6 3S 1.77224 -0.66175 -1.95512 -0.54336 2.27626 7 3PX 1.28785 0.02797 0.49742 -0.21436 -0.31827 8 3PY 0.23732 0.15548 -0.08974 -0.60854 -0.69522 9 3PZ 1.43511 0.41815 0.99783 -0.13186 -0.93562 10 4XX 0.04733 -0.17839 0.06855 0.02044 0.06723 11 4YY -0.01100 0.06605 0.00658 0.03009 -0.00347 12 4ZZ -0.11345 0.09986 -0.06336 -0.08077 -0.09282 13 4XY 0.00319 -0.00467 -0.01832 -0.08013 -0.00832 14 4XZ -0.02610 -0.05207 0.03990 0.14430 0.08111 15 4YZ -0.08347 -0.01898 0.01010 0.02477 -0.01501 16 2 C 1S -0.00891 0.00540 -0.00486 -0.00936 -0.00501 17 2S 0.12435 0.07088 -0.27557 -0.05906 0.19683 18 2PX 0.08675 0.03751 -0.02090 -0.02362 0.11923 19 2PY -0.07781 -0.02749 0.10077 -0.05260 -0.00592 20 2PZ 0.06807 -0.02230 -0.06263 -0.02059 -0.06506 21 3S 0.40798 -0.02398 1.29491 0.11348 -1.07048 22 3PX -0.11655 -0.01270 0.06814 0.47110 -0.23395 23 3PY -0.44033 -0.27460 -1.11868 0.62657 0.46217 24 3PZ -0.32243 0.26454 1.04417 0.50303 -0.14610 25 4XX 0.00031 -0.06404 -0.07066 -0.22692 -0.09234 26 4YY -0.00806 0.02803 0.02992 0.00459 -0.00429 27 4ZZ 0.00523 0.00111 0.06193 0.19499 0.06464 28 4XY 0.10495 -0.11337 0.05095 0.04290 0.09909 29 4XZ 0.00038 0.09610 -0.09693 -0.01303 -0.02401 30 4YZ -0.01787 -0.00578 0.03443 0.08448 0.00487 31 3 C 1S 0.00903 0.00547 0.00479 -0.00931 0.00510 32 2S -0.12255 0.07243 0.27495 -0.05877 -0.19574 33 2PX -0.08653 0.03762 0.02089 -0.02352 -0.11920 34 2PY -0.07827 0.02720 0.10124 0.05184 -0.00574 35 2PZ -0.06804 -0.02305 0.06261 -0.02059 0.06492 36 3S -0.41311 -0.03323 -1.29214 0.11165 1.06720 37 3PX 0.11431 -0.01407 -0.06884 0.47194 0.23377 38 3PY -0.43772 0.27323 -1.12155 -0.62130 0.46121 39 3PZ 0.32170 0.26465 -1.04450 0.50517 0.14633 40 4XX -0.00026 -0.06400 0.07043 -0.22703 0.09236 41 4YY 0.00834 0.02829 -0.02987 0.00494 0.00420 42 4ZZ -0.00522 0.00097 -0.06183 0.19485 -0.06452 43 4XY 0.10466 0.11303 0.05133 -0.04280 0.09918 44 4XZ -0.00060 0.09600 0.09703 -0.01278 0.02398 45 4YZ -0.01805 0.00565 0.03418 -0.08448 0.00496 46 4 C 1S 0.03274 0.01433 -0.00999 0.00448 0.02441 47 2S 0.61647 0.42905 -0.22981 -0.04563 0.45447 48 2PX 0.19113 0.05353 -0.01448 0.06937 -0.07285 49 2PY -0.02112 0.07173 0.06228 -0.07621 -0.02346 50 2PZ 0.07694 -0.09528 0.02913 0.01783 -0.04680 51 3S -1.76881 -0.65092 1.95549 -0.55048 -2.27591 52 3PX -1.28903 0.02479 -0.49799 -0.21436 0.31856 53 3PY 0.23562 -0.15202 -0.08889 0.60557 -0.69501 54 3PZ -1.43730 0.41061 -0.99889 -0.13043 0.93567 55 4XX -0.04705 -0.17831 -0.06856 0.02036 -0.06734 56 4YY 0.01069 0.06604 -0.00668 0.03011 0.00348 57 4ZZ 0.11330 0.09967 0.06344 -0.08069 0.09284 58 4XY 0.00359 0.00452 -0.01847 0.08015 -0.00837 59 4XZ 0.02606 -0.05189 -0.03990 0.14418 -0.08095 60 4YZ -0.08362 0.01885 0.01013 -0.02489 -0.01478 61 5 H 1S -0.55995 -0.03858 -0.06738 0.16700 0.07162 62 2S -0.92250 -0.05423 -0.09074 0.19461 0.19146 63 6 H 1S 0.55986 -0.03755 0.06786 0.16688 -0.07139 64 2S 0.92333 -0.05203 0.09125 0.19433 -0.19161 65 7 C 1S 0.02438 -0.01314 0.02070 0.00131 -0.00461 66 2S 0.53119 -0.25782 0.05680 0.07851 0.11120 67 2PX 0.01811 0.01795 0.03051 -0.09158 -0.08523 68 2PY 0.04208 -0.01969 0.00386 0.03859 -0.03174 69 2PZ 0.18590 -0.11036 -0.02814 -0.06031 0.05844 70 3S -2.23825 0.31939 -0.82152 -0.05146 -0.19712 71 3PX -0.77901 0.05292 0.55986 0.35207 0.33733 72 3PY 0.96251 0.04181 1.80882 -0.13391 0.67243 73 3PZ -1.10362 0.16059 0.26325 0.23224 -0.47593 74 4XX 0.08752 -0.08374 0.17001 -0.22123 -0.11275 75 4YY -0.00844 0.01402 -0.01959 0.00070 -0.00514 76 4ZZ -0.07294 0.00523 -0.08918 0.22712 0.10932 77 4XY 0.00455 0.25618 0.02030 0.01852 0.04107 78 4XZ 0.03751 -0.10687 0.00152 0.03225 0.06757 79 4YZ 0.00449 -0.11249 0.02265 0.05837 0.06943 80 8 H 1S -0.19615 0.02767 -0.12700 0.05038 -0.14078 81 2S -0.29067 -0.00150 -0.21885 0.16082 -0.31626 82 9 C 1S -0.02444 -0.01315 -0.02069 0.00133 0.00454 83 2S -0.53244 -0.25754 -0.05669 0.07852 -0.11229 84 2PX -0.01723 0.01784 -0.03071 -0.09162 0.08513 85 2PY 0.04279 0.01983 0.00376 -0.03827 -0.03184 86 2PZ -0.18541 -0.11030 0.02815 -0.06049 -0.05877 87 3S 2.24039 0.31759 0.82118 -0.05321 0.19978 88 3PX 0.77509 0.05250 -0.55811 0.35349 -0.33598 89 3PY 0.95917 -0.04520 1.80986 0.13027 0.67203 90 3PZ 1.10188 0.16066 -0.26160 0.23324 0.47806 91 4XX -0.08793 -0.08405 -0.16992 -0.22125 0.11260 92 4YY 0.00849 0.01400 0.01964 0.00077 0.00482 93 4ZZ 0.07301 0.00554 0.08901 0.22709 -0.10887 94 4XY 0.00469 -0.25610 0.01998 -0.01859 0.04085 95 4XZ -0.03719 -0.10688 -0.00167 0.03226 -0.06772 96 4YZ 0.00434 0.11265 0.02302 -0.05856 0.06922 97 10 H 1S 0.19548 0.02755 0.12737 0.05050 0.14078 98 2S 0.28794 -0.00238 0.21919 0.16051 0.31672 99 11 H 1S -0.08919 0.16031 -0.16031 -0.17095 0.03559 100 2S -0.10788 0.03544 -0.22123 -0.27412 0.02782 101 12 H 1S 0.09003 0.15998 0.15971 -0.17203 -0.03534 102 2S 0.10993 0.03474 0.21957 -0.27625 -0.02777 103 13 C 1S 0.00570 -0.01493 -0.00205 -0.01935 -0.00107 104 2S 0.20443 -0.34458 -0.06941 -0.27377 -0.01218 105 2PX -0.04289 -0.02103 0.08277 -0.11880 0.04894 106 2PY -0.02601 -0.01470 -0.00236 -0.05469 0.03048 107 2PZ 0.15792 -0.07904 0.01277 0.10867 -0.07549 108 3S -0.22748 0.62172 0.75060 0.91004 -0.14195 109 3PX 0.65952 0.03072 -0.46688 0.48987 -0.39882 110 3PY -0.03119 -0.11563 0.72944 -0.08073 -0.10905 111 3PZ -0.65916 0.18110 0.29866 -0.13157 0.32066 112 4XX 0.07876 0.01999 -0.03913 0.19887 -0.07239 113 4YY 0.01530 -0.01399 0.01429 -0.03530 0.00859 114 4ZZ -0.06163 -0.04569 0.03945 -0.18465 0.05366 115 4XY -0.00898 -0.09324 -0.05554 -0.10465 0.00614 116 4XZ -0.04577 -0.07839 0.01904 -0.02135 -0.01052 117 4YZ -0.01426 0.00028 -0.02058 0.20745 -0.04425 118 14 H 1S -0.12155 -0.05112 0.10320 -0.11397 0.07970 119 2S -0.08680 0.03313 -0.01493 -0.17829 0.06751 120 15 H 1S 0.16724 -0.05957 -0.08216 -0.06654 -0.06498 121 2S 0.31926 -0.18686 -0.10492 0.15609 -0.17284 122 16 C 1S -0.00551 -0.01512 0.00212 -0.01926 0.00104 123 2S -0.20048 -0.34675 0.07029 -0.27251 0.01157 124 2PX 0.04380 -0.02086 -0.08283 -0.11868 -0.04889 125 2PY -0.02676 0.01440 -0.00237 0.05487 0.03070 126 2PZ -0.15766 -0.07942 -0.01259 0.10864 0.07547 127 3S 0.22074 0.62808 -0.75304 0.90763 0.14391 128 3PX -0.66183 0.02768 0.46768 0.48897 0.39957 129 3PY -0.02975 0.11340 0.72801 0.07799 -0.10951 130 3PZ 0.65767 0.18257 -0.29995 -0.13106 -0.31979 131 4XX -0.07864 0.01983 0.03958 0.19898 0.07229 132 4YY -0.01503 -0.01404 -0.01416 -0.03573 -0.00858 133 4ZZ 0.06185 -0.04583 -0.03992 -0.18420 -0.05367 134 4XY -0.00912 0.09322 -0.05514 0.10486 0.00647 135 4XZ 0.04597 -0.07851 -0.01904 -0.02110 0.01052 136 4YZ -0.01446 -0.00012 -0.02128 -0.20748 -0.04419 137 17 H 1S 0.12204 -0.05124 -0.10306 -0.11355 -0.07961 138 2S 0.08726 0.03314 0.01512 -0.17751 -0.06761 139 18 H 1S -0.16674 -0.06067 0.08270 -0.06631 0.06496 140 2S -0.31875 -0.18821 0.10548 0.15649 0.17268 141 19 O 1S -0.01064 0.02160 -0.00670 0.00883 0.00824 142 2S -0.04508 0.12602 -0.02757 0.12524 0.15015 143 2PX -0.12146 0.20731 -0.36723 -0.06664 0.01137 144 2PY -0.06189 0.05932 0.17808 -0.00947 -0.03243 145 2PZ 0.14419 -0.10040 -0.31235 -0.02680 -0.14421 146 3S 0.79712 -0.81039 0.05919 -0.37159 -0.36442 147 3PX -0.04983 -0.43837 1.20268 0.22363 0.03799 148 3PY -0.01587 0.09454 -0.65582 0.04578 -0.00730 149 3PZ -0.24747 0.11667 0.99204 0.01371 0.42745 150 4XX -0.04136 0.08613 -0.03451 0.21262 0.28980 151 4YY 0.01015 -0.11488 -0.11868 -0.02361 0.03051 152 4ZZ -0.03177 0.19947 0.11206 -0.06819 -0.20042 153 4XY 0.04249 -0.12352 0.05199 0.04067 -0.14882 154 4XZ 0.08889 -0.00085 0.05602 -0.07706 -0.00829 155 4YZ 0.00068 -0.02603 0.08081 -0.13245 0.13405 156 20 O 1S 0.01061 0.02158 0.00672 0.00886 -0.00821 157 2S 0.04406 0.12547 0.02798 0.12550 -0.14990 158 2PX 0.12185 0.20697 0.36730 -0.06675 -0.01168 159 2PY -0.06224 -0.05950 0.17782 0.00930 -0.03271 160 2PZ -0.14302 -0.10077 0.31222 -0.02721 0.14408 161 3S -0.79521 -0.80903 -0.06018 -0.37288 0.36337 162 3PX 0.04836 -0.43727 -1.20311 0.22456 -0.03642 163 3PY -0.01532 -0.09359 -0.65494 -0.04507 -0.00643 164 3PZ 0.24432 0.11739 -0.99183 0.01492 -0.42686 165 4XX 0.04124 0.08608 0.03455 0.21293 -0.28949 166 4YY -0.01070 -0.11524 0.11848 -0.02386 -0.03088 167 4ZZ 0.03173 0.19943 -0.11156 -0.06799 0.20078 168 4XY 0.04238 0.12319 0.05233 -0.04046 -0.14871 169 4XZ -0.08908 -0.00079 -0.05572 -0.07710 0.00810 170 4YZ 0.00103 0.02589 0.08099 0.13227 0.13413 171 21 C 1S -0.00011 -0.03041 0.00002 0.00969 0.00005 172 2S -0.00162 -0.60776 0.00021 0.11388 0.00062 173 2PX 0.00027 0.04921 -0.00014 -0.02163 0.00001 174 2PY 0.05371 0.00013 -0.22294 0.00018 -0.03986 175 2PZ 0.00000 0.00512 -0.00011 -0.02164 -0.00006 176 3S 0.00414 1.60418 -0.00042 -0.31353 -0.00230 177 3PX -0.00130 0.01401 0.00013 0.03719 0.00024 178 3PY -0.11127 0.00089 -1.23018 0.00033 -0.11888 179 3PZ 0.00030 -0.43553 -0.00090 0.08761 0.00030 180 4XX 0.00007 -0.12469 -0.00013 0.05243 0.00014 181 4YY 0.00001 0.11808 -0.00002 0.03359 0.00029 182 4ZZ -0.00022 -0.02318 0.00016 -0.07304 -0.00040 183 4XY -0.00418 0.00012 0.09895 -0.00024 0.34801 184 4XZ -0.00004 -0.13128 -0.00003 -0.07209 -0.00016 185 4YZ -0.02860 -0.00006 0.18250 0.00021 -0.38358 186 22 H 1S -0.00019 -0.22295 0.00000 0.02632 0.00017 187 2S -0.00018 -0.25996 -0.00010 -0.01617 0.00024 188 23 H 1S -0.00061 -0.09066 0.00011 0.00809 0.00018 189 2S -0.00042 -0.04241 0.00027 0.09258 0.00034 121 122 123 124 125 V V V V V Eigenvalues -- 1.46361 1.47635 1.48047 1.54389 1.58080 1 1 C 1S -0.00184 -0.03945 -0.00295 0.00008 -0.01757 2 2S -0.19531 -0.59484 0.04374 -0.17748 -0.53557 3 2PX 0.10306 0.12012 -0.03135 -0.05552 -0.06334 4 2PY 0.10830 -0.04942 -0.03967 0.07633 0.01504 5 2PZ 0.12223 0.04212 0.01804 0.20745 0.08578 6 3S -0.33779 4.11360 0.26461 -0.30883 2.03284 7 3PX -0.12663 -1.09153 0.22018 -0.16424 -0.40125 8 3PY -0.56424 -2.30295 0.42702 -0.51456 -1.01539 9 3PZ -0.31285 -1.88546 0.21568 -0.31788 -1.08648 10 4XX 0.03125 0.09464 -0.20164 -0.12354 0.09103 11 4YY -0.01329 0.01553 0.03588 -0.06577 0.00588 12 4ZZ -0.01668 -0.13128 0.16444 0.22254 -0.04777 13 4XY 0.26356 0.02604 0.18714 -0.33328 0.03760 14 4XZ -0.01981 0.14748 -0.16899 -0.10024 -0.10099 15 4YZ -0.05003 -0.02612 -0.00515 0.27956 0.01761 16 2 C 1S -0.03862 -0.00368 -0.02059 -0.00745 -0.01584 17 2S -0.42720 0.22196 -0.20038 0.08537 -0.40646 18 2PX -0.03744 0.02717 -0.02498 -0.02088 -0.17058 19 2PY -0.05900 -0.12234 0.08667 -0.01794 0.01019 20 2PZ 0.04847 -0.19253 0.06460 -0.00163 -0.00524 21 3S 1.68278 -1.92505 0.66296 -0.30961 0.20469 22 3PX -0.19138 0.58783 -0.36022 0.62965 0.07933 23 3PY 0.37918 1.95013 -0.46468 0.47346 0.35517 24 3PZ -0.14361 0.27101 -0.46803 0.46766 -0.21067 25 4XX -0.09060 -0.04673 0.02000 -0.04906 0.12734 26 4YY 0.00794 -0.10925 0.11050 0.05328 -0.04557 27 4ZZ 0.04582 0.09425 -0.15645 -0.00732 -0.05317 28 4XY -0.09478 0.23770 -0.17866 -0.10036 -0.07696 29 4XZ 0.10416 -0.00903 0.13540 0.01127 -0.02452 30 4YZ 0.16458 -0.01403 0.04181 0.02871 0.10233 31 3 C 1S -0.03862 0.00359 -0.02067 -0.00741 0.01581 32 2S -0.42695 -0.22287 -0.20155 0.08564 0.40663 33 2PX -0.03751 -0.02706 -0.02520 -0.02077 0.17062 34 2PY 0.05878 -0.12177 -0.08657 0.01753 0.01039 35 2PZ 0.04774 0.19267 0.06466 -0.00159 0.00520 36 3S 1.67633 1.92994 0.66563 -0.31196 -0.20377 37 3PX -0.18789 -0.59142 -0.35954 0.63024 -0.08168 38 3PY -0.38220 1.94795 0.46330 -0.47105 0.35482 39 3PZ -0.13859 -0.27356 -0.46868 0.46807 0.20744 40 4XX -0.09106 0.04649 0.02014 -0.04858 -0.12699 41 4YY 0.00792 0.10937 0.11048 0.05358 0.04556 42 4ZZ 0.04619 -0.09437 -0.15663 -0.00806 0.05279 43 4XY 0.09383 0.23817 0.17868 0.10072 -0.07636 44 4XZ 0.10410 0.00971 0.13528 0.01157 0.02478 45 4YZ -0.16479 -0.01451 -0.04197 -0.02844 0.10252 46 4 C 1S -0.00199 0.03944 -0.00296 0.00015 0.01757 47 2S -0.19784 0.59445 0.04323 -0.17677 0.53594 48 2PX 0.10354 -0.11985 -0.03147 -0.05553 0.06309 49 2PY -0.10833 -0.04949 0.03962 -0.07658 0.01535 50 2PZ 0.12249 -0.04217 0.01815 0.20761 -0.08610 51 3S -0.32558 -4.11217 0.26689 -0.31365 -2.03018 52 3PX -0.12984 1.09305 0.21975 -0.16479 0.40247 53 3PY 0.57387 -2.30192 -0.42486 0.51172 -1.01686 54 3PZ -0.31760 1.88500 0.21469 -0.31786 1.08673 55 4XX 0.03198 -0.09482 -0.20148 -0.12421 -0.09117 56 4YY -0.01343 -0.01549 0.03575 -0.06570 -0.00589 57 4ZZ -0.01733 0.13132 0.16447 0.22318 0.04789 58 4XY -0.26361 0.02442 -0.18740 0.33303 0.03717 59 4XZ -0.01926 -0.14763 -0.16895 -0.10050 0.10070 60 4YZ 0.05007 -0.02533 0.00511 -0.27973 0.01811 61 5 H 1S 0.10368 0.33241 -0.19920 0.04202 0.22018 62 2S 0.30052 0.70325 -0.16656 0.27132 0.33531 63 6 H 1S 0.10467 -0.33221 -0.19882 0.04204 -0.22039 64 2S 0.30290 -0.70312 -0.16605 0.27137 -0.33603 65 7 C 1S 0.01777 0.01006 0.01178 0.01098 0.01997 66 2S 0.20543 0.46868 0.17376 0.32056 0.04582 67 2PX -0.01926 -0.15395 -0.04933 -0.13032 0.01487 68 2PY -0.01849 0.08496 -0.04757 0.01336 0.00333 69 2PZ 0.06301 0.04178 0.09639 0.12352 0.03539 70 3S -0.65443 -1.40406 -0.37271 -0.56517 0.69215 71 3PX -0.18622 -0.15836 0.00803 0.04969 0.95698 72 3PY -0.16220 0.16837 0.02757 -0.13221 -0.17333 73 3PZ -0.32285 -0.28434 -0.19625 -0.22559 0.41313 74 4XX 0.11055 -0.07240 -0.16823 0.06281 0.04963 75 4YY 0.04589 -0.01149 0.07045 0.08399 0.00109 76 4ZZ -0.15784 0.05525 0.07021 -0.19047 0.04437 77 4XY -0.00799 -0.00231 -0.17021 -0.12017 0.03156 78 4XZ -0.04466 0.08371 0.10255 0.03805 -0.01135 79 4YZ -0.09183 -0.03041 0.21924 0.02621 -0.04354 80 8 H 1S 0.03947 -0.01381 0.07683 0.06704 0.10881 81 2S -0.03330 0.06839 -0.09955 0.04366 0.07655 82 9 C 1S 0.01788 -0.01006 0.01185 0.01098 -0.01996 83 2S 0.20725 -0.46893 0.17442 0.32060 -0.04608 84 2PX -0.01959 0.15410 -0.04937 -0.13043 -0.01482 85 2PY 0.01818 0.08473 0.04738 -0.01322 0.00334 86 2PZ 0.06324 -0.04193 0.09654 0.12361 -0.03547 87 3S -0.66310 1.40322 -0.37288 -0.56750 -0.69278 88 3PX -0.18759 0.15834 0.00918 0.04958 -0.95696 89 3PY 0.15763 0.16943 -0.02514 0.12958 -0.17200 90 3PZ -0.32415 0.28467 -0.19671 -0.22577 -0.41273 91 4XX 0.11098 0.07265 -0.16800 0.06347 -0.04978 92 4YY 0.04568 0.01157 0.07067 0.08394 -0.00107 93 4ZZ -0.15803 -0.05564 0.06996 -0.19115 -0.04418 94 4XY 0.00796 -0.00301 0.17032 0.12008 0.03160 95 4XZ -0.04450 -0.08408 0.10257 0.03792 0.01111 96 4YZ 0.09216 -0.02953 -0.21927 -0.02600 -0.04391 97 10 H 1S 0.03920 0.01398 0.07707 0.06696 -0.10842 98 2S -0.03395 -0.06792 -0.09882 0.04302 -0.07643 99 11 H 1S -0.22806 0.27567 -0.03915 -0.14322 0.03906 100 2S -0.32234 0.51652 0.14707 -0.12372 0.21269 101 12 H 1S -0.22801 -0.27600 -0.03874 -0.14382 -0.03918 102 2S -0.32184 -0.51800 0.14785 -0.12471 -0.21272 103 13 C 1S 0.04086 0.01494 0.01345 -0.01637 -0.02499 104 2S 0.58446 0.20439 -0.01326 -0.23734 -0.30142 105 2PX 0.03104 -0.00620 -0.10818 0.05294 0.07022 106 2PY 0.06277 -0.01578 -0.03211 -0.05037 0.01571 107 2PZ 0.03457 -0.11467 -0.08748 0.05825 -0.07888 108 3S -1.51413 -1.93409 -0.75864 1.02789 1.03634 109 3PX -0.19912 -0.70840 -0.13904 0.27642 -0.42317 110 3PY 0.33428 -0.20072 0.26514 -0.17658 0.06268 111 3PZ -0.27981 0.17995 -0.00067 0.05896 0.54368 112 4XX 0.17163 -0.06934 -0.00013 -0.00416 -0.05970 113 4YY 0.04070 0.00917 0.00889 0.03977 -0.00319 114 4ZZ -0.16603 0.06281 0.01049 -0.04904 0.04445 115 4XY -0.10152 0.03784 0.08790 -0.17345 -0.00046 116 4XZ 0.03022 -0.07594 0.01338 -0.10932 0.03426 117 4YZ 0.20425 -0.04426 0.00546 0.00417 0.00796 118 14 H 1S 0.15213 0.14475 0.05650 -0.07782 0.02248 119 2S 0.11627 0.27378 0.12213 -0.12142 0.00889 120 15 H 1S 0.21436 -0.05171 0.00884 0.00284 -0.19058 121 2S 0.14927 -0.08424 0.04856 -0.04100 -0.34329 122 16 C 1S 0.04097 -0.01474 0.01343 -0.01623 0.02508 123 2S 0.58608 -0.20216 -0.01370 -0.23553 0.30225 124 2PX 0.03149 0.00617 -0.10825 0.05294 -0.07026 125 2PY -0.06277 -0.01575 0.03206 0.05050 0.01601 126 2PZ 0.03426 0.11466 -0.08737 0.05851 0.07848 127 3S -1.52240 1.92636 -0.75748 1.02218 -1.04095 128 3PX -0.20433 0.70731 -0.13843 0.27615 0.42246 129 3PY -0.33638 -0.20364 -0.26461 0.17711 0.06002 130 3PZ -0.27840 -0.17959 -0.00148 0.05868 -0.54294 131 4XX 0.17128 0.06949 -0.00003 -0.00349 0.05961 132 4YY 0.04029 -0.00887 0.00889 0.03956 0.00347 133 4ZZ -0.16516 -0.06314 0.01039 -0.04937 -0.04453 134 4XY 0.10167 0.03825 -0.08799 0.17338 -0.00097 135 4XZ 0.03017 0.07624 0.01340 -0.10938 -0.03405 136 4YZ -0.20416 -0.04469 -0.00543 -0.00443 0.00767 137 17 H 1S 0.15333 -0.14355 0.05632 -0.07713 -0.02197 138 2S 0.11768 -0.27277 0.12153 -0.12137 -0.00778 139 18 H 1S 0.21415 0.05261 0.00871 0.00323 0.19080 140 2S 0.14830 0.08482 0.04864 -0.04031 0.34333 141 19 O 1S -0.00979 -0.01627 -0.00079 -0.00087 0.04378 142 2S -0.10293 -0.25070 -0.00239 0.03199 0.87040 143 2PX 0.04957 -0.00737 0.01794 -0.01950 -0.11790 144 2PY -0.03033 0.05429 -0.01091 -0.01481 -0.17909 145 2PZ 0.03396 0.04728 0.07365 0.03341 0.00757 146 3S 0.36966 0.83799 -0.01266 0.00828 -2.27286 147 3PX -0.35511 -0.08115 -0.11498 -0.10427 0.40685 148 3PY 0.07916 -0.18228 0.05858 0.07404 0.57720 149 3PZ -0.15989 -0.20121 -0.29119 -0.14721 0.11505 150 4XX -0.14693 -0.09214 0.14989 -0.05940 0.17306 151 4YY -0.02560 -0.09920 -0.03980 0.01236 0.34417 152 4ZZ 0.07501 -0.00912 -0.11451 0.06057 0.10601 153 4XY -0.05128 0.15345 0.03251 -0.04604 0.10538 154 4XZ 0.06010 -0.04140 -0.08043 0.06281 0.22300 155 4YZ 0.07986 -0.14316 -0.11643 0.05894 -0.06742 156 20 O 1S -0.00987 0.01630 -0.00073 -0.00090 -0.04378 157 2S -0.10411 0.25085 -0.00112 0.03139 -0.87051 158 2PX 0.04900 0.00789 0.01801 -0.01956 0.11799 159 2PY 0.02984 0.05460 0.01132 0.01450 -0.17907 160 2PZ 0.03400 -0.04740 0.07384 0.03333 -0.00770 161 3S 0.37398 -0.83892 -0.01550 0.00980 2.27287 162 3PX -0.35384 0.07946 -0.11565 -0.10395 -0.40713 163 3PY -0.07700 -0.18366 -0.05984 -0.07272 0.57714 164 3PZ -0.15984 0.20132 -0.29177 -0.14660 -0.11491 165 4XX -0.14766 0.09181 0.15009 -0.05971 -0.17282 166 4YY -0.02618 0.09938 -0.03923 0.01194 -0.34436 167 4ZZ 0.07537 0.00944 -0.11429 0.06083 -0.10610 168 4XY 0.05062 0.15378 -0.03259 0.04649 0.10555 169 4XZ 0.06025 0.04181 -0.08013 0.06294 -0.22314 170 4YZ -0.07959 -0.14337 0.11653 -0.05965 -0.06738 171 21 C 1S -0.01853 -0.00002 -0.01832 -0.01117 -0.00001 172 2S -0.24058 -0.00034 -0.22843 -0.09973 -0.00017 173 2PX 0.02433 -0.00008 0.02202 0.00733 0.00008 174 2PY 0.00024 -0.02350 -0.00022 0.00021 0.15043 175 2PZ -0.02462 0.00004 -0.04443 -0.03852 0.00001 176 3S 0.81987 0.00166 0.82226 0.45472 0.00066 177 3PX -0.18331 0.00026 -0.27555 -0.26543 -0.00009 178 3PY 0.00102 -0.07087 -0.00074 0.00045 0.26770 179 3PZ -0.01387 -0.00092 0.20559 0.13916 0.00017 180 4XX -0.05798 -0.00025 0.05621 -0.04560 0.00002 181 4YY 0.02261 -0.00001 0.02069 0.05050 0.00004 182 4ZZ 0.02411 0.00029 -0.08383 -0.01713 -0.00003 183 4XY 0.00038 -0.16841 0.00007 -0.00022 -0.04395 184 4XZ 0.01203 0.00004 -0.03798 -0.00679 -0.00011 185 4YZ -0.00072 0.22649 0.00014 0.00010 0.03132 186 22 H 1S -0.04644 -0.00023 -0.03963 0.02962 -0.00011 187 2S -0.00241 -0.00038 -0.00468 0.08098 0.00001 188 23 H 1S -0.07299 0.00000 -0.11627 -0.09059 -0.00005 189 2S -0.18003 0.00004 -0.22819 -0.13899 -0.00016 126 127 128 129 130 V V V V V Eigenvalues -- 1.63309 1.65282 1.65742 1.71051 1.72676 1 1 C 1S -0.01525 -0.02549 -0.00465 -0.00748 0.01017 2 2S -0.29342 -0.51465 -0.02770 -0.06430 0.09963 3 2PX -0.03202 0.01952 0.04110 0.08811 0.02869 4 2PY 0.01218 0.02414 0.04874 -0.07007 0.04392 5 2PZ 0.07302 0.11074 0.08043 0.09065 -0.05370 6 3S 1.77497 3.04922 -0.25186 0.02718 -0.39089 7 3PX -0.38373 -0.93851 -0.08228 0.04702 -0.07624 8 3PY -0.15250 -1.48889 -0.21927 0.29134 -0.08874 9 3PZ -1.22673 -1.84260 0.09506 0.14961 0.17285 10 4XX -0.13613 -0.03468 -0.10300 0.11067 0.06003 11 4YY -0.01981 -0.00820 0.03723 -0.09605 0.13903 12 4ZZ 0.15351 0.06374 0.04267 -0.01858 -0.20317 13 4XY 0.07099 0.09254 -0.05332 0.06216 0.02256 14 4XZ -0.16016 -0.10411 0.09807 0.20852 0.03070 15 4YZ 0.02212 0.00784 0.14326 -0.02300 -0.01226 16 2 C 1S 0.03775 0.00219 -0.07571 -0.00656 0.00877 17 2S 0.55839 0.15976 -0.82042 -0.09019 -0.08741 18 2PX 0.03007 0.01839 -0.06141 0.02494 0.05355 19 2PY 0.01314 -0.00497 -0.03533 0.10057 0.00149 20 2PZ -0.05059 -0.10223 0.08803 -0.02827 0.06094 21 3S -2.70566 -1.97185 2.80604 0.31409 0.15384 22 3PX -0.23073 0.29399 0.27565 -0.05186 0.21744 23 3PY 0.60558 1.22689 0.35634 -0.75947 -0.28887 24 3PZ 0.05825 0.09123 -0.74139 -0.00498 0.00081 25 4XX 0.11806 0.09921 0.03440 0.01630 0.05278 26 4YY 0.08094 -0.00646 -0.04919 -0.00200 -0.09153 27 4ZZ -0.20876 -0.13843 -0.06758 0.00048 0.10085 28 4XY -0.10050 -0.04909 0.14288 -0.10157 0.05374 29 4XZ 0.19375 0.16945 -0.03271 -0.07117 -0.05196 30 4YZ -0.03196 0.02957 -0.13366 -0.11112 0.14259 31 3 C 1S -0.03794 -0.00196 -0.07569 -0.00674 0.00872 32 2S -0.55996 -0.15641 -0.82078 -0.09276 -0.08794 33 2PX -0.03011 -0.01848 -0.06123 0.02549 0.05380 34 2PY 0.01345 -0.00445 0.03498 -0.10106 -0.00138 35 2PZ 0.05078 0.10198 0.08871 -0.02746 0.06111 36 3S 2.71101 1.96104 2.80962 0.32724 0.15975 37 3PX 0.23185 -0.29371 0.27545 -0.05261 0.21686 38 3PY 0.60231 1.22255 -0.35165 0.76742 0.29132 39 3PZ -0.05967 -0.08840 -0.74048 -0.00326 0.00174 40 4XX -0.11840 -0.09971 0.03427 0.01588 0.05297 41 4YY -0.08109 0.00678 -0.04912 -0.00204 -0.09175 42 4ZZ 0.20884 0.13879 -0.06750 0.00082 0.10083 43 4XY -0.10098 -0.04823 -0.14248 0.10143 -0.05409 44 4XZ -0.19333 -0.16878 -0.03289 -0.07182 -0.05225 45 4YZ -0.03177 0.02866 0.13404 0.11179 -0.14168 46 4 C 1S 0.01525 0.02550 -0.00452 -0.00732 0.01032 47 2S 0.29313 0.51399 -0.02559 -0.06244 0.10173 48 2PX 0.03194 -0.02005 0.04082 0.08789 0.02880 49 2PY 0.01189 0.02388 -0.04871 0.06998 -0.04408 50 2PZ -0.07281 -0.11068 0.08020 0.09042 -0.05385 51 3S -1.77559 -3.04789 -0.26480 0.01042 -0.40238 52 3PX 0.38343 0.93911 -0.07846 0.05299 -0.07433 53 3PY -0.15032 -1.48631 0.21289 -0.29729 0.08480 54 3PZ 1.22613 1.84043 0.10229 0.16118 0.17809 55 4XX 0.13574 0.03444 -0.10339 0.11099 0.05996 56 4YY 0.01999 0.00804 0.03718 -0.09621 0.13889 57 4ZZ -0.15338 -0.06319 0.04298 -0.01890 -0.20304 58 4XY 0.07172 0.09299 0.05331 -0.06186 -0.02241 59 4XZ 0.16015 0.10298 0.09810 0.20899 0.03101 60 4YZ 0.02162 0.00773 -0.14319 0.02322 0.01209 61 5 H 1S 0.06008 0.28622 -0.08666 -0.18608 0.06420 62 2S 0.26349 0.65661 0.07855 -0.06293 0.03448 63 6 H 1S -0.05983 -0.28526 -0.08789 -0.18773 0.06354 64 2S -0.26288 -0.65589 0.07595 -0.06677 0.03317 65 7 C 1S -0.02896 0.01227 0.04933 0.02583 0.02311 66 2S -0.17890 0.37959 0.63725 0.26924 0.12397 67 2PX 0.04943 -0.16041 -0.00321 -0.01474 -0.00175 68 2PY -0.12488 -0.00024 0.07968 -0.06483 0.09271 69 2PZ 0.02970 0.10111 0.04766 0.03423 0.01972 70 3S 0.25066 -1.40003 -2.15399 -1.05318 -0.86427 71 3PX -0.62889 -0.04736 -0.05058 -0.27077 0.01730 72 3PY 1.40971 0.35886 -0.94431 -0.24820 -0.67021 73 3PZ -0.48400 -0.18564 -0.45048 -0.20401 0.07526 74 4XX -0.13896 0.20918 -0.12500 0.00423 0.05188 75 4YY 0.00286 0.01080 0.02832 -0.03237 0.00611 76 4ZZ 0.06338 -0.26081 0.11447 0.08780 -0.00714 77 4XY 0.13169 0.00590 0.11801 -0.12710 -0.26552 78 4XZ 0.14265 -0.02801 -0.00298 -0.17520 -0.15382 79 4YZ 0.09012 -0.08497 -0.18771 0.09320 0.05850 80 8 H 1S -0.34954 0.11448 0.20011 0.16693 0.21276 81 2S -0.69307 0.00333 0.30494 0.14860 0.31917 82 9 C 1S 0.02904 -0.01247 0.04931 0.02592 0.02305 83 2S 0.18046 -0.38102 0.63678 0.26970 0.12304 84 2PX -0.05003 0.15993 -0.00284 -0.01483 -0.00177 85 2PY -0.12540 -0.00021 -0.07946 0.06453 -0.09292 86 2PZ -0.02976 -0.10123 0.04738 0.03381 0.01943 87 3S -0.25626 1.40816 -2.15270 -1.05293 -0.85834 88 3PX 0.63078 0.04913 -0.04999 -0.26419 0.02038 89 3PY 1.41271 0.35514 0.94226 0.25025 0.67381 90 3PZ 0.48483 0.18772 -0.45009 -0.20019 0.07776 91 4XX 0.13869 -0.20887 -0.12603 0.00384 0.05174 92 4YY -0.00291 -0.01045 0.02812 -0.03238 0.00595 93 4ZZ -0.06323 0.25978 0.11575 0.08854 -0.00678 94 4XY 0.13113 0.00589 -0.11832 0.12727 0.26579 95 4XZ -0.14247 0.02868 -0.00233 -0.17497 -0.15360 96 4YZ 0.09089 -0.08532 0.18734 -0.09299 -0.05860 97 10 H 1S 0.35023 -0.11559 0.19950 0.16772 0.21285 98 2S 0.69526 -0.00402 0.30423 0.15082 0.32059 99 11 H 1S -0.10011 0.08335 -0.46118 0.09923 0.14100 100 2S -0.05901 0.25325 -0.44865 0.36097 0.09585 101 12 H 1S 0.09854 -0.08289 -0.46182 0.09868 0.14107 102 2S 0.05686 -0.25392 -0.44982 0.35918 0.09559 103 13 C 1S 0.02057 0.03123 0.03046 0.01002 -0.00489 104 2S 0.29185 0.41960 0.30220 0.15751 -0.04459 105 2PX -0.01843 0.02365 -0.06191 0.07350 -0.02494 106 2PY -0.02969 -0.03952 -0.00744 -0.01725 0.09681 107 2PZ -0.00146 -0.05406 -0.00360 0.08691 0.00201 108 3S -1.55090 -2.25295 -1.39349 -0.40564 0.24122 109 3PX -0.37418 -0.65281 -0.30217 -0.21461 -0.04433 110 3PY -0.19871 -0.44048 0.48225 -0.07784 -0.26546 111 3PZ 0.00307 0.22165 -0.12760 -0.26061 0.06285 112 4XX 0.02455 -0.01160 -0.11027 -0.10399 -0.00168 113 4YY -0.01571 -0.01773 0.03404 0.14715 -0.09829 114 4ZZ -0.01137 0.05186 0.10575 -0.03429 0.09485 115 4XY 0.01517 0.04889 0.18814 -0.17676 -0.10380 116 4XZ -0.03631 -0.05454 0.07698 -0.21794 -0.05825 117 4YZ 0.09353 0.04889 -0.04044 -0.08381 -0.20322 118 14 H 1S 0.14739 0.18500 0.14212 0.06118 0.03224 119 2S 0.10644 0.25969 0.06752 -0.12854 -0.06779 120 15 H 1S 0.01158 -0.03097 0.09994 0.04073 -0.07703 121 2S 0.05018 -0.04671 0.15637 0.01863 -0.04743 122 16 C 1S -0.02058 -0.03137 0.03072 0.01033 -0.00481 123 2S -0.29238 -0.42160 0.30534 0.16117 -0.04410 124 2PX 0.01798 -0.02365 -0.06174 0.07424 -0.02489 125 2PY -0.02947 -0.03902 0.00755 0.01737 -0.09669 126 2PZ 0.00166 0.05419 -0.00318 0.08701 0.00202 127 3S 1.55088 2.26049 -1.40189 -0.41315 0.24043 128 3PX 0.37452 0.65527 -0.30101 -0.21548 -0.04495 129 3PY -0.20005 -0.44029 -0.48079 0.08033 0.26606 130 3PZ -0.00285 -0.21928 -0.12920 -0.25853 0.06446 131 4XX -0.02454 0.01222 -0.11019 -0.10332 -0.00104 132 4YY 0.01569 0.01785 0.03429 0.14714 -0.09807 133 4ZZ 0.01136 -0.05274 0.10563 -0.03467 0.09410 134 4XY 0.01458 0.04940 -0.18818 0.17654 0.10383 135 4XZ 0.03666 0.05454 0.07734 -0.21747 -0.05824 136 4YZ 0.09366 0.04835 0.04039 0.08368 0.20316 137 17 H 1S -0.14727 -0.18541 0.14297 0.06244 0.03278 138 2S -0.10703 -0.25973 0.06736 -0.12771 -0.06720 139 18 H 1S -0.01167 0.03053 0.10125 0.04163 -0.07717 140 2S -0.04969 0.04642 0.15753 0.01822 -0.04772 141 19 O 1S -0.00750 -0.01315 -0.00514 -0.04331 0.03276 142 2S -0.07701 -0.23047 -0.04931 -0.52565 0.54088 143 2PX -0.07016 0.01719 0.09567 0.01533 0.04323 144 2PY 0.03319 0.04968 -0.09394 -0.01455 -0.17536 145 2PZ -0.09592 0.06537 0.12576 0.05503 0.02418 146 3S 0.33538 0.68883 0.31385 1.86633 -1.64988 147 3PX 0.43665 -0.18272 -0.71792 -0.23605 -0.59166 148 3PY -0.34083 -0.17852 0.43401 -0.37367 0.95610 149 3PZ 0.33279 -0.07426 -0.57197 -0.24060 -0.46044 150 4XX 0.17437 -0.22821 -0.01430 -0.11553 0.11235 151 4YY -0.21388 -0.06216 -0.08765 -0.29657 0.15600 152 4ZZ -0.04406 0.12476 0.05996 0.03395 0.11203 153 4XY 0.06099 -0.14565 0.00963 -0.05952 -0.10063 154 4XZ 0.04757 0.06968 -0.04792 -0.23539 0.09724 155 4YZ -0.19841 0.27044 -0.08680 0.01348 -0.09878 156 20 O 1S 0.00750 0.01323 -0.00510 -0.04318 0.03283 157 2S 0.07688 0.23156 -0.04818 -0.52367 0.54179 158 2PX 0.07027 -0.01778 0.09543 0.01538 0.04346 159 2PY 0.03328 0.04924 0.09390 0.01465 0.17546 160 2PZ 0.09625 -0.06598 0.12560 0.05481 0.02423 161 3S -0.33462 -0.69268 0.31137 1.85947 -1.65348 162 3PX -0.43794 0.18634 -0.71628 -0.23529 -0.59186 163 3PY -0.34141 -0.17727 -0.43311 0.37261 -0.95649 164 3PZ -0.33423 0.07710 -0.57159 -0.23954 -0.46095 165 4XX -0.17441 0.22812 -0.01293 -0.11458 0.11280 166 4YY 0.21366 0.06282 -0.08803 -0.29555 0.15623 167 4ZZ 0.04429 -0.12458 0.05965 0.03337 0.11203 168 4XY 0.06139 -0.14579 -0.01055 0.05910 0.10040 169 4XZ -0.04748 -0.06901 -0.04787 -0.23548 0.09720 170 4YZ -0.19806 0.27003 0.08826 -0.01312 0.09897 171 21 C 1S -0.00001 0.00008 -0.04332 0.01432 -0.05713 172 2S -0.00003 0.00081 -0.43838 0.31464 -0.74172 173 2PX -0.00009 0.00003 -0.00682 -0.00171 -0.06921 174 2PY -0.17999 -0.02215 0.00016 -0.00023 -0.00008 175 2PZ -0.00027 0.00025 -0.09976 -0.02443 -0.13088 176 3S 0.00092 -0.00394 2.04785 -1.09793 3.44744 177 3PX -0.00028 0.00051 -0.38445 0.25942 -0.59609 178 3PY -0.49182 -0.06056 0.00050 -0.00070 -0.00002 179 3PZ 0.00009 -0.00010 -0.08415 0.52913 -0.47068 180 4XX -0.00013 0.00006 0.01570 -0.03707 -0.09958 181 4YY 0.00019 -0.00018 0.06290 -0.05459 0.29686 182 4ZZ -0.00002 0.00006 -0.05265 0.08898 -0.16091 183 4XY -0.00535 0.13826 0.00031 0.00011 0.00017 184 4XZ -0.00019 0.00040 -0.05006 -0.19047 -0.06639 185 4YZ 0.12877 -0.09242 -0.00042 0.00014 0.00021 186 22 H 1S -0.00003 0.00045 -0.19290 0.06741 -0.25850 187 2S 0.00002 0.00026 -0.11779 0.14046 -0.28807 188 23 H 1S -0.00007 0.00038 -0.19433 -0.03646 -0.19794 189 2S -0.00029 0.00057 -0.26333 -0.06472 -0.33610 131 132 133 134 135 V V V V V Eigenvalues -- 1.75628 1.76378 1.78711 1.85412 1.86718 1 1 C 1S -0.02314 0.00050 0.00808 0.01855 0.00387 2 2S -0.23347 0.09198 0.10197 0.02163 0.02772 3 2PX 0.01417 -0.03940 0.08582 0.05070 0.01007 4 2PY -0.00965 -0.01920 -0.12559 0.09468 0.06178 5 2PZ -0.03799 -0.10148 0.08797 0.05201 -0.02836 6 3S 2.08666 0.18317 -0.43795 -1.29498 -0.17689 7 3PX -0.46315 -0.20732 0.06386 0.30880 -0.15528 8 3PY -0.17724 -0.17176 0.26248 0.47868 -0.26647 9 3PZ -1.35388 -0.33369 0.33914 0.63342 -0.08357 10 4XX 0.06098 0.09371 0.05593 0.08940 0.02740 11 4YY 0.00708 -0.09542 -0.08849 -0.12842 0.08366 12 4ZZ -0.03627 -0.01086 0.05468 0.00312 -0.12688 13 4XY -0.02820 -0.09491 0.12437 -0.02657 -0.02728 14 4XZ -0.03852 -0.08377 0.16814 0.11360 -0.08711 15 4YZ 0.02145 -0.16541 0.00900 0.02625 0.02085 16 2 C 1S 0.02983 0.00794 -0.01407 -0.00014 -0.00116 17 2S 0.49085 0.38344 -0.11919 0.18705 0.08837 18 2PX -0.06422 -0.11729 -0.10732 0.03812 -0.06751 19 2PY -0.11713 -0.14565 0.01728 -0.06775 -0.10984 20 2PZ -0.13140 -0.15732 -0.05689 -0.06564 0.02090 21 3S -1.23947 -0.88125 0.62189 0.33555 -0.12140 22 3PX -0.67436 0.28486 0.13444 -0.22818 0.36305 23 3PY 0.75349 0.94593 -0.56803 -0.53510 0.30534 24 3PZ -0.68956 0.04806 0.28526 0.69293 0.00160 25 4XX 0.12798 0.01371 0.00665 0.29629 0.04084 26 4YY 0.03039 -0.04443 0.02582 -0.16264 -0.07578 27 4ZZ -0.10924 0.01910 -0.01668 -0.14562 0.07469 28 4XY 0.09141 -0.16738 -0.10857 0.06688 -0.12194 29 4XZ -0.04240 -0.09531 -0.09451 -0.16210 -0.08220 30 4YZ 0.05188 -0.05843 -0.17782 -0.40500 0.12766 31 3 C 1S -0.02957 0.00770 -0.01414 0.00011 -0.00124 32 2S -0.49133 0.37910 -0.12043 -0.18827 0.08861 33 2PX 0.06549 -0.11722 -0.10722 -0.03809 -0.06717 34 2PY -0.11834 0.14451 -0.01738 -0.06744 0.10978 35 2PZ 0.13235 -0.15614 -0.05664 0.06617 0.02050 36 3S 1.23625 -0.87438 0.62579 -0.33271 -0.11737 37 3PX 0.66980 0.29134 0.13688 0.22975 0.36263 38 3PY 0.76155 -0.94246 0.57013 -0.53451 -0.30086 39 3PZ 0.69165 0.05062 0.28870 -0.69408 0.00755 40 4XX -0.12800 0.01161 0.00669 -0.29625 0.04243 41 4YY -0.03000 -0.04405 0.02529 0.16205 -0.07619 42 4ZZ 0.10903 0.02044 -0.01628 0.14646 0.07336 43 4XY 0.09010 0.16870 0.10840 0.06713 0.12174 44 4XZ 0.04401 -0.09441 -0.09481 0.16274 -0.08305 45 4YZ 0.05063 0.05739 0.17832 -0.40563 -0.12499 46 4 C 1S 0.02315 0.00062 0.00818 -0.01854 0.00404 47 2S 0.23327 0.09282 0.10337 -0.02244 0.02811 48 2PX -0.01466 -0.03963 0.08603 -0.05048 0.01043 49 2PY -0.00991 0.01931 0.12566 0.09426 -0.06281 50 2PZ 0.03787 -0.10103 0.08803 -0.05143 -0.02785 51 3S -2.08719 0.17431 -0.44707 1.29471 -0.18812 52 3PX 0.46638 -0.20617 0.06458 -0.30973 -0.15346 53 3PY -0.17847 0.17276 -0.26269 0.47886 0.26416 54 3PZ 1.35651 -0.32773 0.34335 -0.63322 -0.07871 55 4XX -0.06277 0.09307 0.05605 -0.09004 0.02758 56 4YY -0.00575 -0.09505 -0.08867 0.12960 0.08270 57 4ZZ 0.03663 -0.01064 0.05459 -0.00388 -0.12625 58 4XY -0.02859 0.09467 -0.12421 -0.02662 0.02719 59 4XZ 0.03764 -0.08401 0.16861 -0.11254 -0.08662 60 4YZ 0.02088 0.16559 -0.00880 0.02552 -0.02140 61 5 H 1S 0.11248 0.25245 -0.19349 -0.13859 0.13905 62 2S 0.30606 0.10083 -0.09216 -0.21626 0.10244 63 6 H 1S -0.11344 0.25238 -0.19353 0.13813 0.13811 64 2S -0.30780 0.09999 -0.09260 0.21650 0.10141 65 7 C 1S -0.03264 -0.00308 0.00614 -0.00547 0.01968 66 2S -0.39819 -0.05965 0.03003 -0.00162 0.30450 67 2PX 0.11059 -0.07966 0.05379 -0.03814 0.14810 68 2PY -0.03977 0.08316 0.00252 0.01457 0.04846 69 2PZ 0.07951 -0.02611 -0.02055 -0.02264 0.19114 70 3S 1.20087 -0.35285 0.21406 0.21399 -0.37979 71 3PX -1.18220 -0.00331 0.10387 0.34540 -0.06581 72 3PY -0.01348 -0.53681 0.20195 -0.00293 -0.08846 73 3PZ -0.68793 0.23628 -0.02747 0.47431 -0.14409 74 4XX 0.02879 0.06349 0.00686 0.00764 -0.11097 75 4YY 0.00462 -0.02791 0.02223 -0.01022 0.14214 76 4ZZ -0.06573 -0.02825 -0.01877 -0.00049 -0.04267 77 4XY -0.05414 -0.16228 0.04363 0.00072 0.22699 78 4XZ -0.00691 -0.09873 0.07674 0.00007 -0.25890 79 4YZ 0.11154 -0.00502 -0.05129 -0.02764 0.22559 80 8 H 1S -0.23113 0.11764 -0.10891 0.05111 0.28316 81 2S -0.51214 0.31144 -0.03223 0.18205 -0.07367 82 9 C 1S 0.03237 -0.00283 0.00624 0.00569 0.01966 83 2S 0.39467 -0.05645 0.03122 0.00418 0.30457 84 2PX -0.10968 -0.08060 0.05335 0.03935 0.14740 85 2PY -0.03870 -0.08299 -0.00282 0.01429 -0.04960 86 2PZ -0.07968 -0.02669 -0.02084 0.02385 0.19079 87 3S -1.18719 -0.36185 0.21116 -0.21732 -0.38031 88 3PX 1.18128 0.00637 0.10796 -0.34550 -0.05982 89 3PY -0.02222 0.53577 -0.20127 -0.00241 0.08620 90 3PZ 0.68733 0.24116 -0.02423 -0.47531 -0.14076 91 4XX -0.02892 0.06319 0.00697 -0.00821 -0.11093 92 4YY -0.00501 -0.02790 0.02212 0.01141 0.14217 93 4ZZ 0.06613 -0.02782 -0.01863 -0.00004 -0.04288 94 4XY -0.05562 0.16148 -0.04370 -0.00062 -0.22549 95 4XZ 0.00800 -0.09858 0.07660 -0.00188 -0.25819 96 4YZ 0.11191 0.00585 0.05183 -0.02936 -0.22472 97 10 H 1S 0.22885 0.11937 -0.10802 -0.04924 0.28280 98 2S 0.50736 0.31469 -0.02999 -0.18215 -0.07232 99 11 H 1S 0.08300 -0.07581 0.05829 -0.17890 0.02854 100 2S 0.14249 -0.26675 0.14006 -0.17168 -0.11232 101 12 H 1S -0.08080 -0.07596 0.05778 0.17960 0.02784 102 2S -0.13941 -0.26697 0.13993 0.17122 -0.11372 103 13 C 1S -0.11947 -0.01011 0.00633 0.01890 -0.00266 104 2S -1.51806 -0.24226 -0.01122 -0.03139 -0.15123 105 2PX -0.17308 0.03659 0.06597 0.00065 -0.01760 106 2PY 0.06026 -0.20190 -0.11758 -0.03580 -0.06347 107 2PZ -0.03829 0.02726 0.04996 -0.13591 0.02558 108 3S 4.86348 0.69757 -0.11781 -0.11993 0.39252 109 3PX 0.42911 0.14648 -0.11705 -0.61120 0.04135 110 3PY 0.99530 0.28522 0.03331 0.16278 0.02159 111 3PZ 0.13855 0.19073 -0.19308 1.32535 0.12749 112 4XX 0.02575 -0.05576 -0.14087 0.19503 -0.02396 113 4YY 0.03143 0.16148 0.28479 -0.04655 0.08110 114 4ZZ -0.11483 -0.08677 -0.14120 -0.12707 -0.03606 115 4XY -0.13822 0.36138 -0.06128 -0.00793 0.13163 116 4XZ -0.16459 0.08185 -0.21307 0.21186 -0.05696 117 4YZ 0.01434 0.21446 0.06951 0.25303 -0.03508 118 14 H 1S -0.37139 -0.02325 -0.00521 0.34111 0.02719 119 2S -0.29033 -0.01838 -0.03892 0.43357 -0.00782 120 15 H 1S -0.43958 -0.06884 0.04301 -0.16897 -0.10058 121 2S -0.20393 -0.03052 -0.00363 -0.32025 -0.01132 122 16 C 1S 0.11939 -0.00927 0.00666 -0.01885 -0.00237 123 2S 1.51845 -0.23114 -0.00721 0.03125 -0.14929 124 2PX 0.17254 0.03781 0.06651 -0.00079 -0.01728 125 2PY 0.05817 0.20228 0.11791 -0.03565 0.06372 126 2PZ 0.03759 0.02789 0.04973 0.13625 0.02466 127 3S -4.86336 0.66200 -0.13131 0.11971 0.38480 128 3PX -0.42817 0.14558 -0.11954 0.61111 0.03535 129 3PY 0.99915 -0.27712 -0.03172 0.16145 -0.02089 130 3PZ -0.14054 0.18465 -0.19167 -1.32453 0.13631 131 4XX -0.02485 -0.05734 -0.14049 -0.19534 -0.02293 132 4YY -0.03416 0.16112 0.28448 0.04791 0.08087 133 4ZZ 0.11648 -0.08446 -0.14111 0.12592 -0.03674 134 4XY -0.13524 -0.36258 0.06075 -0.00725 -0.13144 135 4XZ 0.16485 0.08315 -0.21247 -0.21322 -0.05534 136 4YZ 0.01566 -0.21379 -0.07024 0.25536 0.03340 137 17 H 1S 0.37052 -0.02171 -0.00390 -0.34014 0.03003 138 2S 0.29029 -0.01845 -0.03727 -0.43354 -0.00471 139 18 H 1S 0.43944 -0.06493 0.04394 0.16859 -0.10133 140 2S 0.20361 -0.02758 -0.00373 0.31993 -0.01349 141 19 O 1S -0.01100 -0.00113 0.03602 0.00676 0.00855 142 2S -0.23848 0.03255 0.53903 0.07542 0.23970 143 2PX 0.00677 -0.01042 0.00145 0.00207 -0.05488 144 2PY 0.00731 -0.06501 0.00124 0.01617 -0.05570 145 2PZ 0.02855 0.02574 -0.02699 -0.00780 0.02032 146 3S 0.80229 -0.00184 -1.79886 -0.41079 -0.60194 147 3PX -0.11524 -0.18288 -0.03991 0.09246 0.15239 148 3PY -0.07929 0.22665 0.45807 0.02743 0.21724 149 3PZ -0.10944 -0.21370 0.00723 0.05975 -0.06321 150 4XX -0.10472 -0.02692 0.10928 -0.02247 -0.00544 151 4YY -0.06180 -0.07170 0.28599 0.05950 0.10090 152 4ZZ 0.01694 0.11637 -0.05056 0.01003 0.05589 153 4XY -0.05961 -0.10466 0.12059 0.00146 0.00864 154 4XZ -0.00344 0.02968 0.18248 0.01199 -0.09844 155 4YZ 0.04508 -0.04011 -0.08417 0.02174 0.13362 156 20 O 1S 0.01106 -0.00106 0.03607 -0.00665 0.00867 157 2S 0.23805 0.03489 0.53998 -0.07283 0.24107 158 2PX -0.00682 -0.01070 0.00142 -0.00255 -0.05452 159 2PY 0.00651 0.06531 -0.00124 0.01654 0.05507 160 2PZ -0.02902 0.02551 -0.02701 0.00787 0.02037 161 3S -0.80306 -0.00853 -1.80232 0.40389 -0.60819 162 3PX 0.11877 -0.18128 -0.03965 -0.09126 0.15289 163 3PY -0.07622 -0.22709 -0.45848 0.02550 -0.21683 164 3PZ 0.11289 -0.21261 0.00701 -0.06008 -0.06255 165 4XX 0.10467 -0.02567 0.10918 0.02282 -0.00587 166 4YY 0.06253 -0.07182 0.28651 -0.05827 0.10327 167 4ZZ -0.01766 0.11657 -0.05035 -0.00999 0.05501 168 4XY -0.06024 0.10421 -0.12085 0.00115 -0.00981 169 4XZ 0.00368 0.03031 0.18240 -0.01253 -0.09907 170 4YZ 0.04466 0.04049 0.08426 0.02085 -0.13449 171 21 C 1S 0.00007 0.00626 -0.04571 -0.00016 -0.03390 172 2S 0.00062 0.07877 -0.69068 -0.00167 -0.32462 173 2PX 0.00010 -0.05934 0.05880 0.00029 0.07147 174 2PY -0.03796 -0.00004 -0.00013 0.00955 -0.00042 175 2PZ 0.00043 -0.05748 -0.01962 0.00001 0.00126 176 3S -0.00448 0.17903 2.29781 0.00550 1.07716 177 3PX 0.00085 0.09038 -0.55965 -0.00282 -0.68032 178 3PY -0.02969 0.00025 0.00015 0.01253 -0.00024 179 3PZ -0.00031 0.01020 -0.60083 -0.00016 0.04232 180 4XX 0.00026 -0.14163 0.13094 0.00107 0.26155 181 4YY -0.00077 0.24496 0.02666 -0.00157 -0.44370 182 4ZZ 0.00039 -0.09523 -0.13737 0.00064 0.21980 183 4XY -0.03012 -0.00001 -0.00015 0.01173 -0.00052 184 4XZ 0.00077 -0.17229 0.17321 0.00096 0.22764 185 4YZ -0.00426 0.00002 0.00007 -0.04275 -0.00043 186 22 H 1S 0.00042 -0.00037 -0.22880 -0.00049 -0.09201 187 2S 0.00010 -0.05701 -0.16398 0.00046 0.16206 188 23 H 1S 0.00046 0.01045 -0.04107 -0.00111 -0.30876 189 2S 0.00063 0.02183 -0.11725 -0.00078 -0.14933 136 137 138 139 140 V V V V V Eigenvalues -- 1.89049 1.90427 1.93704 1.97115 1.98521 1 1 C 1S 0.00032 0.00750 0.00069 -0.00312 -0.00176 2 2S 0.01055 0.26887 -0.03639 -0.15776 -0.01149 3 2PX -0.01733 0.00409 -0.00687 -0.02016 0.00973 4 2PY 0.06907 -0.06841 0.05591 0.11988 -0.20237 5 2PZ -0.01000 -0.04633 0.00116 0.00891 0.04267 6 3S -0.22066 -0.46238 -0.02353 0.36880 0.04826 7 3PX 0.11758 0.10719 0.15316 0.04058 -0.21041 8 3PY -0.07607 0.04131 0.05971 -0.08747 0.44154 9 3PZ 0.09607 0.23118 0.16566 -0.01856 -0.57719 10 4XX -0.05511 0.19083 0.00211 0.01285 0.07536 11 4YY -0.00507 -0.18478 -0.02663 0.19357 0.05022 12 4ZZ 0.08142 0.06955 0.02599 -0.20059 -0.14424 13 4XY 0.05956 0.10865 -0.00288 0.05746 -0.08903 14 4XZ -0.05558 -0.19267 0.02369 -0.04241 -0.08912 15 4YZ 0.05770 0.11996 0.03361 0.21466 -0.16244 16 2 C 1S -0.00553 -0.00197 -0.00840 0.00269 0.03284 17 2S -0.08170 0.11487 -0.05072 0.27541 0.51893 18 2PX 0.04036 -0.02898 0.01699 0.01371 0.00688 19 2PY 0.08800 -0.01549 0.02834 -0.12720 -0.12661 20 2PZ -0.01135 0.05046 0.00608 0.12281 -0.05477 21 3S 0.14679 0.07920 0.38965 -0.42879 -1.68515 22 3PX -0.10172 0.11216 -0.12831 0.00627 -0.09353 23 3PY -0.20552 -0.23495 -0.07039 0.07059 -0.29775 24 3PZ 0.24454 0.21260 -0.09594 -0.25810 0.09217 25 4XX 0.00320 0.13822 -0.04601 -0.02521 0.08029 26 4YY 0.15889 0.01400 0.10188 0.03052 -0.41073 27 4ZZ -0.15383 -0.09327 -0.05834 0.04281 0.27237 28 4XY 0.02618 -0.03285 -0.00655 -0.17130 -0.14360 29 4XZ 0.02970 -0.23851 -0.03446 -0.04951 0.06286 30 4YZ 0.00672 0.00871 -0.04579 0.27138 0.14944 31 3 C 1S 0.00550 -0.00198 0.00839 0.00236 -0.03303 32 2S 0.08153 0.11405 0.05049 0.26976 -0.52182 33 2PX -0.04032 -0.02912 -0.01707 0.01386 -0.00759 34 2PY 0.08822 0.01533 0.02846 0.12602 -0.12740 35 2PZ 0.01154 0.05077 -0.00613 0.12355 0.05388 36 3S -0.14590 0.08130 -0.38934 -0.41132 1.69386 37 3PX 0.10198 0.11240 0.12880 0.00658 0.09690 38 3PY -0.20533 0.23631 -0.07113 -0.07322 -0.29682 39 3PZ -0.24530 0.21060 0.09575 -0.25948 -0.09124 40 4XX -0.00291 0.13743 0.04608 -0.02546 -0.08105 41 4YY -0.15926 0.01422 -0.10220 0.03393 0.41078 42 4ZZ 0.15400 -0.09256 0.05857 0.04019 -0.27208 43 4XY 0.02641 0.03316 -0.00648 0.16931 -0.14439 44 4XZ -0.02961 -0.23827 0.03465 -0.04973 -0.06417 45 4YZ 0.00661 -0.00985 -0.04586 -0.27030 0.15092 46 4 C 1S -0.00031 0.00747 -0.00070 -0.00311 0.00186 47 2S -0.01069 0.26925 0.03601 -0.15694 0.01405 48 2PX 0.01743 0.00385 0.00683 -0.02038 -0.00915 49 2PY 0.06895 0.06875 0.05567 -0.12157 -0.20127 50 2PZ 0.01003 -0.04646 -0.00116 0.00821 -0.04281 51 3S 0.22068 -0.46320 0.02359 0.36678 -0.05442 52 3PX -0.11791 0.10780 -0.15356 0.04308 0.20922 53 3PY -0.07601 -0.04213 0.06036 0.09091 0.44130 54 3PZ -0.09597 0.23176 -0.16614 -0.01193 0.57878 55 4XX 0.05508 0.19062 -0.00240 0.01217 -0.07434 56 4YY 0.00564 -0.18456 0.02699 0.19319 -0.05223 57 4ZZ -0.08209 0.06955 -0.02617 -0.19936 0.14547 58 4XY 0.05962 -0.10847 -0.00266 -0.05858 -0.08916 59 4XZ 0.05555 -0.19290 -0.02374 -0.04177 0.09038 60 4YZ 0.05761 -0.11986 0.03372 -0.21597 -0.16086 61 5 H 1S -0.04689 -0.06446 -0.09325 -0.09338 0.23756 62 2S 0.01053 -0.00713 -0.05299 -0.00678 0.03979 63 6 H 1S 0.04703 -0.06438 0.09368 -0.09548 -0.23724 64 2S -0.01048 -0.00747 0.05319 -0.00763 -0.03936 65 7 C 1S -0.00345 0.00068 0.00495 -0.00412 -0.01347 66 2S -0.07509 0.25165 -0.11699 0.15065 -0.24727 67 2PX -0.01220 -0.01395 -0.07980 -0.03117 0.03986 68 2PY 0.18498 -0.00970 0.04712 -0.14451 0.01740 69 2PZ -0.01141 0.00924 -0.05681 -0.04791 -0.03066 70 3S -0.41266 -0.23355 0.03583 0.15638 0.15727 71 3PX 0.33925 -0.07133 0.07295 -0.11766 -0.42477 72 3PY 0.94727 0.07302 -0.17318 0.47803 0.65779 73 3PZ -0.26427 -0.16645 0.02692 -0.25915 -0.14205 74 4XX 0.03614 -0.11231 0.03621 -0.03005 0.05181 75 4YY -0.06136 -0.01218 -0.08653 -0.14422 -0.02565 76 4ZZ 0.02028 0.10218 0.01312 0.19454 -0.02131 77 4XY -0.26777 -0.03933 -0.05308 -0.05581 -0.12515 78 4XZ 0.17856 -0.05310 0.11639 0.13539 0.06017 79 4YZ -0.04207 -0.17462 0.00067 -0.28958 0.05965 80 8 H 1S -0.30591 -0.15486 0.00029 -0.37522 -0.21342 81 2S -0.23913 0.01199 0.04292 -0.15738 -0.20359 82 9 C 1S 0.00353 0.00072 -0.00491 -0.00394 0.01361 83 2S 0.07604 0.25183 0.11746 0.15415 0.24396 84 2PX 0.01295 -0.01360 0.08014 -0.03164 -0.04085 85 2PY 0.18434 0.00983 0.04683 0.14472 0.01561 86 2PZ 0.01232 0.00939 0.05715 -0.04751 0.03083 87 3S 0.41116 -0.23558 -0.03653 0.15133 -0.16412 88 3PX -0.33835 -0.07410 -0.07334 -0.11430 0.42845 89 3PY 0.94820 -0.07331 -0.17285 -0.47103 0.66772 90 3PZ 0.26475 -0.16846 -0.02743 -0.25724 0.14638 91 4XX -0.03728 -0.11235 -0.03653 -0.03074 -0.05086 92 4YY 0.06285 -0.01235 0.08701 -0.14438 0.02728 93 4ZZ -0.02078 0.10244 -0.01329 0.19522 0.01840 94 4XY -0.26842 0.03931 -0.05301 0.05405 -0.12789 95 4XZ -0.18005 -0.05335 -0.11697 0.13470 -0.05916 96 4YZ -0.04293 0.17449 0.00059 0.29004 0.05477 97 10 H 1S 0.30727 -0.15490 0.00005 -0.37259 0.22063 98 2S 0.23932 0.01118 -0.04308 -0.15460 0.20717 99 11 H 1S 0.09031 0.01113 0.10159 0.08735 -0.59855 100 2S -0.10359 0.10305 -0.02401 -0.00383 -0.13187 101 12 H 1S -0.09003 0.01109 -0.10159 0.09271 0.59693 102 2S 0.10357 0.10281 0.02371 -0.00229 0.13145 103 13 C 1S 0.00964 -0.02632 -0.00213 0.00666 -0.00634 104 2S 0.19000 0.13416 -0.08235 -0.13280 -0.09476 105 2PX 0.06400 0.01614 -0.01354 0.01000 -0.03492 106 2PY 0.02046 0.11062 0.03147 -0.10328 -0.10288 107 2PZ 0.00780 -0.01024 -0.01197 0.01937 0.01895 108 3S -0.43516 0.25642 0.31074 0.07685 0.26524 109 3PX -0.40959 -0.01975 0.05365 -0.13143 0.29508 110 3PY -0.12534 -0.29107 -0.12236 0.11998 0.70511 111 3PZ 0.23609 -0.10060 0.09659 0.17163 -0.28354 112 4XX -0.01410 0.19045 0.01140 -0.09960 -0.00845 113 4YY 0.01104 -0.34644 -0.00036 0.22990 -0.02115 114 4ZZ -0.00400 0.16541 -0.01146 -0.12101 0.05397 115 4XY -0.10575 0.00922 -0.06106 0.11087 0.24062 116 4XZ -0.05512 -0.22533 -0.00614 -0.05905 0.14014 117 4YZ 0.01185 0.18064 -0.03144 -0.15571 0.12802 118 14 H 1S 0.11472 -0.26802 0.00576 0.16499 -0.12297 119 2S 0.05130 -0.02243 -0.03376 0.00793 0.03162 120 15 H 1S -0.03971 -0.20399 -0.02098 -0.07827 0.08735 121 2S -0.11507 0.02168 -0.04762 -0.06787 0.22825 122 16 C 1S -0.00961 -0.02645 0.00217 0.00669 0.00614 123 2S -0.19028 0.13301 0.08209 -0.13091 0.09724 124 2PX -0.06413 0.01593 0.01350 0.01090 0.03493 125 2PY 0.02051 -0.11067 0.03163 0.10239 -0.10417 126 2PZ -0.00777 -0.00956 0.01196 0.01931 -0.01846 127 3S 0.43492 0.26223 -0.31074 0.07367 -0.26576 128 3PX 0.40953 -0.01639 -0.05358 -0.13588 -0.29587 129 3PY -0.12578 0.29008 -0.12282 -0.11253 0.70758 130 3PZ -0.23581 -0.10491 -0.09631 0.17447 0.28169 131 4XX 0.01384 0.19058 -0.01167 -0.09958 0.01030 132 4YY -0.01056 -0.34673 0.00079 0.23056 0.01770 133 4ZZ 0.00385 0.16558 0.01134 -0.12204 -0.05257 134 4XY -0.10548 -0.00971 -0.06112 -0.10824 0.23952 135 4XZ 0.05490 -0.22582 0.00640 -0.06069 -0.14185 136 4YZ 0.01228 -0.17965 -0.03130 0.15589 0.12768 137 17 H 1S -0.11438 -0.26950 -0.00542 0.16613 0.12144 138 2S -0.05151 -0.02417 0.03371 0.00784 -0.03142 139 18 H 1S 0.03963 -0.20365 0.02115 -0.07931 -0.08913 140 2S 0.11513 0.02261 0.04760 -0.07046 -0.22771 141 19 O 1S 0.01894 -0.00804 -0.02563 -0.00948 -0.00034 142 2S 0.03543 0.07640 0.16540 -0.07386 -0.03330 143 2PX 0.00769 -0.02288 0.19886 0.00838 0.03849 144 2PY 0.21097 -0.02336 -0.23296 0.02900 0.02785 145 2PZ -0.05687 -0.04397 0.16129 -0.01302 0.00422 146 3S -0.43637 -0.03340 0.04607 0.33625 0.08782 147 3PX 0.04935 -0.11743 -0.25651 -0.04629 0.01701 148 3PY -0.30303 0.02361 0.21520 -0.22936 -0.15495 149 3PZ 0.18532 0.02085 -0.19889 0.04605 0.03106 150 4XX -0.08882 -0.05311 0.08005 0.00594 -0.02544 151 4YY 0.44923 0.01503 -0.18466 -0.01232 0.09153 152 4ZZ -0.25652 0.04350 0.08533 -0.05407 -0.05763 153 4XY 0.25109 0.05025 0.17932 0.03965 0.10131 154 4XZ -0.17827 -0.05468 -0.08291 -0.05694 -0.07499 155 4YZ 0.11487 -0.04828 0.14695 0.04483 0.08066 156 20 O 1S -0.01892 -0.00808 0.02563 -0.00951 0.00054 157 2S -0.03428 0.07583 -0.16487 -0.07402 0.02964 158 2PX -0.00804 -0.02316 -0.19915 0.00803 -0.03739 159 2PY 0.21129 0.02337 -0.23257 -0.02854 0.02715 160 2PZ 0.05696 -0.04398 -0.16153 -0.01305 -0.00306 161 3S 0.43387 -0.03076 -0.04704 0.33710 -0.08365 162 3PX -0.04833 -0.11767 0.25679 -0.04683 -0.01765 163 3PY -0.30381 -0.02328 0.21448 0.22778 -0.15601 164 3PZ -0.18540 0.02038 0.19898 0.04551 -0.03322 165 4XX 0.08919 -0.05337 -0.07998 0.00593 0.02548 166 4YY -0.44926 0.01479 0.18452 -0.01356 -0.09293 167 4ZZ 0.25684 0.04366 -0.08498 -0.05318 0.05818 168 4XY 0.25085 -0.04992 0.17937 -0.03828 0.10204 169 4XZ 0.17787 -0.05463 0.08291 -0.05639 0.07768 170 4YZ 0.11369 0.04837 0.14715 -0.04414 0.08086 171 21 C 1S -0.00004 -0.01573 -0.00002 -0.00530 0.00019 172 2S -0.00041 -0.14251 -0.00028 0.08586 0.00013 173 2PX 0.00016 -0.00056 0.00013 -0.06922 0.00069 174 2PY 0.03116 0.00016 0.35133 0.00018 0.03414 175 2PZ 0.00001 -0.00915 0.00015 0.02610 -0.00010 176 3S 0.00134 0.49533 0.00093 -0.22316 -0.00289 177 3PX -0.00124 0.03379 -0.00055 0.18299 -0.00107 178 3PY 0.14627 0.00002 -0.26281 -0.00040 -0.07189 179 3PZ 0.00037 -0.16078 -0.00022 0.12093 0.00041 180 4XX 0.00059 0.02393 0.00043 -0.16802 0.00062 181 4YY -0.00096 -0.04632 -0.00084 0.00770 0.00105 182 4ZZ 0.00045 0.02665 0.00045 0.14052 -0.00155 183 4XY -0.05401 0.00022 0.55412 0.00044 0.09336 184 4XZ 0.00042 -0.03355 0.00046 -0.09733 0.00125 185 4YZ -0.06917 0.00006 0.45078 0.00044 0.10982 186 22 H 1S -0.00013 -0.11091 -0.00013 0.07180 0.00070 187 2S 0.00043 -0.09790 0.00009 -0.06339 0.00101 188 23 H 1S -0.00058 -0.02453 -0.00020 -0.09179 0.00158 189 2S -0.00031 -0.01435 -0.00002 -0.01810 -0.00012 141 142 143 144 145 V V V V V Eigenvalues -- 1.99430 2.01704 2.02780 2.02906 2.07055 1 1 C 1S -0.00882 0.01721 0.00379 -0.01283 -0.00986 2 2S -0.11859 0.06450 0.08339 -0.56816 -0.21889 3 2PX -0.04105 -0.06249 -0.01994 0.05499 0.02103 4 2PY -0.02877 -0.08272 -0.03246 0.09082 -0.02145 5 2PZ 0.00715 -0.02253 -0.01143 0.17291 0.06333 6 3S 0.24574 -0.51896 -0.17109 1.98318 0.04882 7 3PX 0.05094 0.10290 0.00569 -0.39536 -0.17903 8 3PY 0.06293 0.03048 -0.02690 -0.86935 -0.03659 9 3PZ -0.19391 0.23026 0.00452 -0.94083 -0.31324 10 4XX -0.07136 0.29066 0.08299 0.01700 -0.12735 11 4YY -0.05770 -0.10240 -0.07622 -0.11582 -0.05725 12 4ZZ 0.11178 -0.10067 0.00643 0.11516 0.17800 13 4XY -0.09993 -0.13907 -0.06220 -0.05549 -0.09668 14 4XZ -0.05259 -0.12053 -0.06493 0.06256 0.08513 15 4YZ -0.12787 -0.12873 -0.01100 0.09962 -0.30182 16 2 C 1S 0.02106 -0.01562 0.00070 -0.01096 -0.00301 17 2S -0.00507 -0.44092 -0.06082 0.21354 -0.33651 18 2PX 0.02882 0.01248 0.03202 -0.15821 -0.15053 19 2PY 0.08323 0.07222 0.01319 -0.06020 0.11797 20 2PZ -0.06403 0.04872 0.01855 -0.13526 -0.18011 21 3S -0.56109 1.12229 0.04873 -0.70768 0.28061 22 3PX -0.22158 0.13817 0.01935 0.56034 0.32992 23 3PY -0.05702 -0.56320 0.02046 0.68321 -0.13592 24 3PZ 0.22570 -0.11452 0.05963 0.03070 0.04875 25 4XX 0.02574 0.07888 0.03619 -0.21758 -0.23607 26 4YY -0.00232 -0.09092 0.01434 0.13880 0.01465 27 4ZZ -0.03411 0.04334 -0.03250 0.04509 0.19209 28 4XY 0.03223 -0.10690 -0.02734 -0.31332 -0.14754 29 4XZ 0.16123 0.01298 0.04904 -0.11538 0.00329 30 4YZ -0.05991 0.10098 0.01808 -0.13351 0.00623 31 3 C 1S 0.02076 -0.01555 0.00071 0.01108 -0.00302 32 2S -0.00997 -0.44281 -0.05970 -0.21038 -0.33538 33 2PX 0.02892 0.01384 0.03148 0.15796 -0.15102 34 2PY -0.08437 -0.07262 -0.01286 -0.05994 -0.11752 35 2PZ -0.06355 0.04982 0.01817 0.13430 -0.18049 36 3S -0.54516 1.12836 0.04486 0.69824 0.27785 37 3PX -0.22135 0.13290 0.02111 -0.56056 0.33107 38 3PY 0.05268 0.57105 -0.02340 0.67781 0.13518 39 3PZ 0.22502 -0.11479 0.05891 -0.02838 0.04936 40 4XX 0.02539 0.08077 0.03547 0.21677 -0.23574 41 4YY 0.00171 -0.09289 0.01479 -0.13813 0.01344 42 4ZZ -0.03724 0.04355 -0.03227 -0.04547 0.19272 43 4XY -0.03421 0.10487 0.02830 -0.31405 0.14817 44 4XZ 0.16070 0.01400 0.04865 0.11523 0.00288 45 4YZ 0.06141 -0.10237 -0.01784 -0.13223 -0.00604 46 4 C 1S -0.00881 0.01729 0.00375 0.01270 -0.00987 47 2S -0.11823 0.06877 0.08175 0.56851 -0.21930 48 2PX -0.04113 -0.06309 -0.01982 -0.05457 0.02118 49 2PY 0.02672 0.08384 0.03229 0.09049 0.02174 50 2PZ 0.00651 -0.02382 -0.01099 -0.17295 0.06358 51 3S 0.24634 -0.53570 -0.16413 -1.98075 0.05041 52 3PX 0.05242 0.10702 0.00408 0.39467 -0.18028 53 3PY -0.05773 -0.03847 0.02914 -0.86845 0.03724 54 3PZ -0.18875 0.23811 0.00099 0.93860 -0.31571 55 4XX -0.07200 0.29046 0.08308 -0.01908 -0.12756 56 4YY -0.05802 -0.10119 -0.07641 0.11563 -0.05720 57 4ZZ 0.11298 -0.10187 0.00662 -0.11350 0.17806 58 4XY 0.09891 0.13884 0.06254 -0.05632 0.09707 59 4XZ -0.05162 -0.12162 -0.06473 -0.06205 0.08434 60 4YZ 0.12636 0.12990 0.01072 0.09943 0.30209 61 5 H 1S 0.09427 0.19062 0.06284 -0.02378 0.16398 62 2S -0.03476 -0.07958 0.02352 0.31861 0.09394 63 6 H 1S 0.09208 0.19108 0.06286 0.02306 0.16479 64 2S -0.03478 -0.08269 0.02457 -0.31758 0.09463 65 7 C 1S -0.01184 0.00924 0.00853 0.00577 0.00507 66 2S 0.15285 0.12540 0.29907 0.18197 0.19497 67 2PX 0.15876 -0.04948 -0.04413 -0.02137 0.02196 68 2PY -0.04549 0.06695 -0.26894 0.00210 -0.05652 69 2PZ 0.04237 -0.00962 0.06889 0.07044 0.03419 70 3S 0.66241 -0.57224 -0.21336 -0.95034 -0.14703 71 3PX -0.31969 0.13465 0.18672 -0.59815 -0.12729 72 3PY 0.65783 -0.22044 0.24097 0.41251 0.18609 73 3PZ -0.25837 -0.24135 0.02303 -0.84593 -0.27603 74 4XX -0.08060 -0.06957 0.33079 0.02967 -0.03992 75 4YY 0.01027 0.18899 -0.46476 0.00291 -0.03214 76 4ZZ 0.07722 -0.19480 0.17688 -0.09251 0.03638 77 4XY -0.19430 0.05154 0.11382 -0.02815 -0.02219 78 4XZ -0.22300 0.15247 0.04348 0.15148 0.12926 79 4YZ -0.25984 -0.06041 0.18394 0.05419 -0.08930 80 8 H 1S -0.41106 -0.00614 0.24127 -0.12067 -0.15212 81 2S -0.29820 0.10180 -0.10542 -0.27496 -0.09817 82 9 C 1S -0.01169 0.00923 0.00851 -0.00581 0.00509 83 2S 0.15471 0.12452 0.29926 -0.18275 0.19610 84 2PX 0.15835 -0.04955 -0.04392 0.02160 0.02188 85 2PY 0.04533 -0.06702 0.26916 0.00313 0.05644 86 2PZ 0.04245 -0.01024 0.06934 -0.06991 0.03447 87 3S 0.66189 -0.56912 -0.21281 0.95323 -0.15252 88 3PX -0.31551 0.13882 0.18503 0.59749 -0.13043 89 3PY -0.65115 0.22147 -0.24014 0.41125 -0.18808 90 3PZ -0.25545 -0.23612 0.02127 0.84860 -0.27907 91 4XX -0.08087 -0.06964 0.33074 -0.02841 -0.03989 92 4YY 0.00992 0.18878 -0.46430 -0.00569 -0.03233 93 4ZZ 0.07797 -0.19426 0.17639 0.09468 0.03618 94 4XY 0.19334 -0.05167 -0.11429 -0.02859 0.02222 95 4XZ -0.22363 0.15192 0.04335 -0.15256 0.12997 96 4YZ 0.26074 0.06112 -0.18475 0.05220 0.08885 97 10 H 1S -0.40882 -0.00567 0.24130 0.12280 -0.15264 98 2S -0.29612 0.10374 -0.10577 0.27411 -0.09880 99 11 H 1S 0.07359 0.08051 -0.00318 0.16477 0.00231 100 2S 0.06353 0.09559 -0.04020 0.16712 -0.05107 101 12 H 1S 0.07970 0.07790 -0.00271 -0.16592 0.00127 102 2S 0.06524 0.09377 -0.03946 -0.16799 -0.05057 103 13 C 1S 0.00947 0.01253 -0.00618 0.01269 -0.00686 104 2S -0.08197 -0.02766 -0.13376 -0.43008 0.32582 105 2PX 0.00380 -0.06082 -0.05557 -0.22462 0.02702 106 2PY -0.01148 0.01258 -0.02064 0.01865 0.12101 107 2PZ -0.03024 -0.01196 -0.00930 -0.09449 0.08818 108 3S 0.08642 -0.39132 0.14834 0.00501 -0.11397 109 3PX 0.14101 -0.17466 0.21526 0.61619 -0.30838 110 3PY -0.00073 0.01036 0.04046 0.06055 -0.25674 111 3PZ -0.01611 0.06377 -0.01071 -0.42172 0.05490 112 4XX -0.03192 0.09702 0.04928 0.02802 0.15256 113 4YY 0.09119 0.06002 -0.01741 -0.10712 -0.22082 114 4ZZ -0.05006 -0.13399 -0.03600 0.11846 0.04273 115 4XY -0.11950 -0.00898 -0.04624 0.13347 0.18684 116 4XZ 0.20196 -0.01397 0.05046 0.27453 -0.20324 117 4YZ 0.03267 -0.20774 0.02837 -0.26589 -0.24663 118 14 H 1S 0.02000 0.21934 -0.03842 -0.05066 0.11520 119 2S -0.03154 0.02163 0.02460 -0.18044 -0.00354 120 15 H 1S 0.17361 -0.07533 0.03802 0.16342 -0.31952 121 2S -0.02059 0.00316 0.07023 0.17651 -0.01283 122 16 C 1S 0.00948 0.01245 -0.00617 -0.01286 -0.00689 123 2S -0.08125 -0.02388 -0.13523 0.42998 0.32456 124 2PX 0.00436 -0.05881 -0.05644 0.22490 0.02658 125 2PY 0.01037 -0.01222 0.02062 0.01873 -0.12082 126 2PZ -0.03050 -0.01113 -0.00963 0.09490 0.08809 127 3S 0.08475 -0.39084 0.14845 -0.00004 -0.11211 128 3PX 0.13656 -0.17957 0.21830 -0.61443 -0.30811 129 3PY 0.00793 -0.01042 -0.04100 0.06169 0.25497 130 3PZ -0.01167 0.06701 -0.01257 0.42147 0.05429 131 4XX -0.03195 0.09681 0.04933 -0.02715 0.15283 132 4YY 0.09137 0.06122 -0.01784 0.10531 -0.22025 133 4ZZ -0.05044 -0.13524 -0.03557 -0.11770 0.04197 134 4XY 0.12252 0.00953 0.04580 0.13264 -0.18742 135 4XZ 0.20003 -0.01552 0.05118 -0.27439 -0.20197 136 4YZ -0.03214 0.20523 -0.02731 -0.26751 0.24710 137 17 H 1S 0.02150 0.21965 -0.03888 0.04922 0.11515 138 2S -0.03195 0.02326 0.02419 0.18026 -0.00337 139 18 H 1S 0.17206 -0.07647 0.03864 -0.16359 -0.31928 140 2S -0.02341 0.00184 0.07134 -0.17639 -0.01285 141 19 O 1S -0.01186 -0.01225 0.02765 -0.00520 -0.00090 142 2S 0.43021 -0.26263 0.26871 -0.19960 0.12816 143 2PX -0.12027 0.09714 0.23823 -0.01437 -0.02281 144 2PY -0.08091 0.03039 -0.05102 0.07747 -0.01162 145 2PZ -0.11675 -0.08448 0.10854 0.04972 0.07595 146 3S -0.69009 0.78263 -1.00147 0.74977 -0.19881 147 3PX 0.10963 -0.29558 -0.41187 -0.12748 0.03497 148 3PY 0.04297 -0.19687 0.38951 -0.19990 0.03440 149 3PZ 0.22989 0.28814 -0.14939 -0.15488 -0.21603 150 4XX -0.03189 -0.09317 0.01470 -0.05434 -0.01083 151 4YY 0.13229 -0.12566 0.05357 -0.01868 0.06627 152 4ZZ 0.02912 0.08244 0.10268 -0.02785 -0.02823 153 4XY 0.10792 0.18773 0.21093 0.00922 0.00002 154 4XZ -0.18683 -0.02572 0.02181 0.06340 0.02965 155 4YZ -0.05446 -0.25407 0.04993 0.01413 0.12278 156 20 O 1S -0.01186 -0.01223 0.02764 0.00542 -0.00093 157 2S 0.43087 -0.26164 0.26852 0.20184 0.12703 158 2PX -0.12052 0.09751 0.23809 0.01436 -0.02265 159 2PY 0.08148 -0.02990 0.05084 0.07781 0.01138 160 2PZ -0.11669 -0.08474 0.10869 -0.04831 0.07619 161 3S -0.69201 0.77853 -1.00031 -0.75838 -0.19498 162 3PX 0.10958 -0.29514 -0.41208 0.12856 0.03405 163 3PY -0.04488 0.19580 -0.38934 -0.20335 -0.03340 164 3PZ 0.22954 0.28934 -0.15016 0.15083 -0.21685 165 4XX -0.03181 -0.09286 0.01453 0.05464 -0.01110 166 4YY 0.13165 -0.12580 0.05344 0.01971 0.06622 167 4ZZ 0.02980 0.08278 0.10281 0.02806 -0.02837 168 4XY -0.10703 -0.18796 -0.21060 0.01060 0.00006 169 4XZ -0.18649 -0.02631 0.02203 -0.06246 0.02955 170 4YZ 0.05512 0.25391 -0.04975 0.01167 -0.12291 171 21 C 1S -0.03451 0.01464 -0.05086 -0.00012 -0.02311 172 2S -0.13474 0.10388 -0.09128 -0.00081 -0.08886 173 2PX -0.05080 0.07513 -0.11919 -0.00030 -0.01971 174 2PY -0.00002 -0.00026 0.00021 -0.06441 0.00008 175 2PZ -0.00088 -0.03328 -0.14992 -0.00010 0.00114 176 3S 0.74898 -0.65867 1.60669 0.00523 0.54242 177 3PX 0.12737 0.70943 0.08402 -0.00373 -0.44135 178 3PY -0.00014 0.00031 0.00003 0.03054 -0.00006 179 3PZ -0.36902 -0.53817 -0.32860 0.00197 0.24909 180 4XX 0.14523 0.32251 0.15177 -0.00123 -0.11757 181 4YY -0.27928 -0.03778 -0.11981 0.00025 -0.08557 182 4ZZ 0.12614 -0.28974 0.01058 0.00110 0.19555 183 4XY 0.00011 -0.00064 0.00027 -0.10093 0.00011 184 4XZ -0.10456 -0.03857 -0.28395 0.00007 -0.05920 185 4YZ 0.00018 0.00001 0.00012 -0.02516 -0.00021 186 22 H 1S -0.28698 -0.33727 -0.45604 0.00106 0.07892 187 2S -0.18186 -0.17719 -0.18609 0.00084 0.12441 188 23 H 1S -0.12669 0.46971 -0.16801 -0.00222 -0.34500 189 2S 0.10049 0.25211 -0.04955 -0.00113 -0.05231 146 147 148 149 150 V V V V V Eigenvalues -- 2.09495 2.12025 2.15207 2.17239 2.19873 1 1 C 1S 0.02592 -0.01818 0.00518 0.00458 -0.00508 2 2S 0.13205 -0.54364 0.15304 0.26774 -0.03479 3 2PX 0.03263 -0.00702 0.00882 0.00491 -0.04914 4 2PY -0.06691 0.19042 -0.02304 -0.03885 0.02272 5 2PZ 0.01104 0.05222 -0.03034 -0.12370 -0.08639 6 3S -1.17893 0.63401 0.06089 -0.51087 0.70413 7 3PX 0.12371 -0.03329 -0.02143 -0.01362 -0.18652 8 3PY -0.08372 -0.24273 0.06797 -0.07495 -0.33894 9 3PZ 0.45338 -0.37788 0.07819 0.11194 -0.07204 10 4XX 0.06167 -0.23603 0.06849 -0.04935 0.23623 11 4YY 0.06327 0.29368 -0.04344 0.09305 0.05094 12 4ZZ -0.11286 -0.08089 -0.01389 -0.00804 -0.20456 13 4XY -0.05278 0.00694 0.07755 -0.20309 0.16186 14 4XZ -0.27112 -0.03277 0.08528 -0.24446 -0.04720 15 4YZ -0.16845 -0.11625 0.10846 0.09740 0.02805 16 2 C 1S -0.02957 -0.00284 -0.00062 -0.02486 -0.01611 17 2S -0.59028 0.11419 0.22957 -0.22531 0.11651 18 2PX -0.03618 -0.08800 0.03188 -0.04304 -0.01581 19 2PY 0.05598 -0.04271 -0.06161 -0.06202 -0.10285 20 2PZ 0.01348 -0.12548 0.03434 0.04540 0.02940 21 3S 1.82671 -0.31027 -0.25199 0.97581 0.02617 22 3PX 0.00345 -0.12654 -0.00609 0.28267 0.38805 23 3PY -1.02211 0.06543 0.33070 0.07669 0.40182 24 3PZ 0.27240 -0.05292 -0.10010 -0.34633 -0.31546 25 4XX 0.27813 -0.12740 -0.09875 0.03639 0.02342 26 4YY -0.29943 -0.01086 0.08873 -0.10829 0.12278 27 4ZZ 0.09505 0.13347 -0.04488 0.08468 -0.14176 28 4XY 0.07421 -0.03870 0.05364 0.02059 -0.15231 29 4XZ -0.06921 -0.05239 -0.02094 -0.26232 -0.09312 30 4YZ -0.11444 0.04435 0.00715 0.20680 0.23801 31 3 C 1S -0.02959 -0.00272 -0.00054 0.02474 0.01609 32 2S -0.59094 0.11614 0.22934 0.22282 -0.11609 33 2PX -0.03613 -0.08803 0.03227 0.04269 0.01553 34 2PY -0.05606 0.04318 0.06094 -0.06231 -0.10261 35 2PZ 0.01368 -0.12542 0.03433 -0.04571 -0.02984 36 3S 1.82835 -0.31459 -0.25276 -0.96987 -0.02719 37 3PX 0.00360 -0.12745 -0.00804 -0.28147 -0.38918 38 3PY 1.02039 -0.06766 -0.32728 0.07905 0.40187 39 3PZ 0.27115 -0.05468 -0.09740 0.34632 0.31515 40 4XX 0.27768 -0.12723 -0.09873 -0.03558 -0.02251 41 4YY -0.29845 -0.01060 0.08899 0.10773 -0.12341 42 4ZZ 0.09477 0.13318 -0.04511 -0.08471 0.14144 43 4XY -0.07399 0.03863 -0.05433 0.02108 -0.15194 44 4XZ -0.06955 -0.05250 -0.01960 0.26260 0.09349 45 4YZ 0.11395 -0.04529 -0.00607 0.20690 0.23847 46 4 C 1S 0.02589 -0.01823 0.00520 -0.00458 0.00500 47 2S 0.13242 -0.54348 0.15277 -0.26878 0.03197 48 2PX 0.03266 -0.00722 0.00878 -0.00486 0.04904 49 2PY 0.06676 -0.19020 0.02295 -0.03893 0.02180 50 2PZ 0.01071 0.05165 -0.02985 0.12409 0.08679 51 3S -1.17728 0.63810 0.05722 0.50920 -0.70100 52 3PX 0.12308 -0.03352 -0.01969 0.01339 0.18666 53 3PY 0.08547 0.24217 -0.07008 -0.07420 -0.33780 54 3PZ 0.45291 -0.37877 0.08060 -0.11215 0.07041 55 4XX 0.06145 -0.23536 0.06818 0.04960 -0.23733 56 4YY 0.06359 0.29409 -0.04384 -0.09288 -0.04914 57 4ZZ -0.11286 -0.08174 -0.01350 0.00769 0.20382 58 4XY 0.05283 -0.00735 -0.07824 -0.20222 0.16208 59 4XZ -0.27110 -0.03304 0.08628 0.24424 0.04739 60 4YZ 0.16782 0.11627 -0.10804 0.09831 0.02843 61 5 H 1S 0.26712 0.09271 -0.11975 0.15348 0.02537 62 2S -0.09535 0.05113 -0.00019 0.03305 0.04799 63 6 H 1S 0.26706 0.09279 -0.12071 -0.15256 -0.02506 64 2S -0.09480 0.05078 -0.00116 -0.03284 -0.04781 65 7 C 1S 0.01662 -0.00292 -0.03111 0.01145 0.02913 66 2S 0.25259 0.01273 -0.57930 0.24658 0.73150 67 2PX -0.08362 -0.00385 0.00582 -0.19964 0.01031 68 2PY 0.01749 -0.02457 0.23569 0.01170 0.00156 69 2PZ -0.01570 0.01781 -0.09586 -0.02566 0.12582 70 3S -0.67628 0.13164 0.63826 -0.82056 -2.30201 71 3PX 0.24775 0.02396 0.30606 0.60702 -0.13367 72 3PY -0.15314 0.12954 -0.47877 -0.37063 0.65576 73 3PZ -0.13696 -0.10624 0.40085 -0.14556 -0.77888 74 4XX -0.11854 0.07053 0.12952 0.02824 -0.23206 75 4YY 0.05719 0.02722 0.22387 -0.00778 0.02909 76 4ZZ 0.01703 -0.11083 -0.37295 -0.11130 0.13300 77 4XY 0.01678 -0.00757 0.03233 0.12915 -0.07819 78 4XZ 0.23307 0.06156 0.07841 0.35639 -0.04268 79 4YZ -0.03941 -0.01610 -0.05227 -0.13057 0.13736 80 8 H 1S -0.01210 -0.03031 0.04170 0.08155 0.04532 81 2S 0.16462 -0.11083 0.19257 0.21517 -0.17369 82 9 C 1S 0.01669 -0.00293 -0.03118 -0.01125 -0.02916 83 2S 0.25368 0.01325 -0.58119 -0.24340 -0.73110 84 2PX -0.08380 -0.00356 0.00646 0.19954 -0.01052 85 2PY -0.01756 0.02463 -0.23568 0.01261 0.00193 86 2PZ -0.01552 0.01804 -0.09626 0.02599 -0.12576 87 3S -0.67949 0.13129 0.64452 0.81584 2.30272 88 3PX 0.24788 0.02269 0.30593 -0.60802 0.13417 89 3PY 0.15317 -0.13002 0.47776 -0.37228 0.65383 90 3PZ -0.13792 -0.10657 0.40387 0.14274 0.77897 91 4XX -0.11872 0.06999 0.12966 -0.02901 0.23150 92 4YY 0.05713 0.02728 0.22375 0.00720 -0.02922 93 4ZZ 0.01721 -0.11032 -0.37254 0.11262 -0.13252 94 4XY -0.01712 0.00787 -0.03188 0.12948 -0.07812 95 4XZ 0.23290 0.06080 0.07703 -0.35606 0.04331 96 4YZ 0.03968 0.01570 0.05235 -0.13046 0.13740 97 10 H 1S -0.01194 -0.03032 0.04139 -0.08195 -0.04599 98 2S 0.16464 -0.11125 0.19268 -0.21596 0.17333 99 11 H 1S 0.20579 0.05697 -0.10506 0.04625 0.13499 100 2S 0.21347 0.00778 -0.09226 0.17679 0.15607 101 12 H 1S 0.20704 0.05694 -0.10562 -0.04594 -0.13441 102 2S 0.21410 0.00821 -0.09386 -0.17654 -0.15597 103 13 C 1S 0.02577 0.00248 -0.00952 0.00223 0.01360 104 2S -0.10142 0.21528 0.03968 0.12361 0.18916 105 2PX -0.10585 0.03943 0.05089 0.03481 0.01058 106 2PY -0.00208 0.03612 -0.00756 0.05644 0.04318 107 2PZ -0.06888 0.00638 0.00065 0.01079 -0.02852 108 3S -0.57678 -0.20778 0.11534 -0.10559 -0.80762 109 3PX 0.00790 -0.03090 -0.04890 0.02923 0.04784 110 3PY 0.00850 -0.06477 0.03871 -0.18962 -0.28817 111 3PZ -0.39647 -0.35311 0.15463 0.05333 0.04775 112 4XX -0.08672 -0.38176 0.00209 0.06864 0.07202 113 4YY 0.14947 -0.04960 -0.02954 0.08400 0.02331 114 4ZZ 0.01816 0.42013 -0.01470 -0.18010 -0.13223 115 4XY -0.18584 -0.03231 0.05134 -0.19974 -0.12556 116 4XZ -0.06079 -0.13663 0.00247 0.06954 0.20505 117 4YZ 0.14072 0.22336 -0.02137 0.08740 0.13801 118 14 H 1S -0.10203 -0.37434 0.02646 0.08614 0.10719 119 2S -0.05692 -0.02367 0.07038 -0.02116 0.06795 120 15 H 1S 0.19733 0.17345 -0.04702 0.07753 0.16929 121 2S 0.10657 0.03923 -0.07080 -0.08002 -0.06062 122 16 C 1S 0.02577 0.00242 -0.00950 -0.00213 -0.01355 123 2S -0.10129 0.21524 0.04075 -0.12288 -0.18826 124 2PX -0.10587 0.03935 0.05127 -0.03505 -0.01063 125 2PY 0.00180 -0.03638 0.00779 0.05609 0.04287 126 2PZ -0.06905 0.00629 0.00083 -0.01096 0.02835 127 3S -0.57768 -0.20780 0.11408 0.10280 0.80588 128 3PX 0.00847 -0.02979 -0.05029 -0.03032 -0.04826 129 3PY -0.00750 0.06442 -0.03924 -0.18950 -0.28820 130 3PZ -0.39596 -0.35215 0.15523 -0.05373 -0.04878 131 4XX -0.08637 -0.38136 0.00137 -0.06834 -0.07198 132 4YY 0.14920 -0.04972 -0.02959 -0.08376 -0.02335 133 4ZZ 0.01802 0.41969 -0.01402 0.17969 0.13220 134 4XY 0.18661 0.03308 -0.05245 -0.20000 -0.12592 135 4XZ -0.06166 -0.13741 0.00225 -0.07017 -0.20588 136 4YZ -0.14095 -0.22333 0.02156 0.08802 0.13727 137 17 H 1S -0.10196 -0.37411 0.02640 -0.08569 -0.10806 138 2S -0.05676 -0.02306 0.07109 0.02122 -0.06799 139 18 H 1S 0.19732 0.17380 -0.04726 -0.07781 -0.16908 140 2S 0.10635 0.03905 -0.07069 0.08027 0.06088 141 19 O 1S -0.00358 -0.00383 -0.00876 0.00862 -0.01350 142 2S -0.04923 -0.04780 0.24151 -0.30027 -0.03168 143 2PX 0.03493 0.07029 0.06856 0.14763 -0.06979 144 2PY -0.01822 -0.01824 -0.13367 0.07924 -0.04096 145 2PZ 0.09025 -0.04337 0.06247 0.04413 -0.01343 146 3S 0.13887 0.24103 -0.34937 0.39355 0.58142 147 3PX -0.04473 -0.14079 0.12374 -0.33770 -0.08183 148 3PY 0.04497 -0.08640 0.17886 -0.07221 -0.05019 149 3PZ -0.26184 0.25576 0.05395 -0.03202 -0.10955 150 4XX 0.10540 -0.06282 0.25661 0.03174 0.04855 151 4YY 0.00556 -0.06046 -0.00075 -0.08885 -0.06174 152 4ZZ -0.15737 0.09837 -0.22746 -0.00936 -0.03907 153 4XY -0.10804 0.15319 -0.04617 0.03885 -0.20102 154 4XZ -0.00839 -0.04022 -0.10689 0.12236 -0.17741 155 4YZ 0.15741 -0.12280 0.07265 -0.07747 0.18622 156 20 O 1S -0.00361 -0.00387 -0.00876 -0.00859 0.01347 157 2S -0.04936 -0.04746 0.24305 0.29895 0.03140 158 2PX 0.03485 0.07008 0.06811 -0.14777 0.06995 159 2PY 0.01815 0.01859 0.13381 0.07877 -0.04099 160 2PZ 0.09023 -0.04347 0.06237 -0.04426 0.01323 161 3S 0.13995 0.24125 -0.35316 -0.39112 -0.58024 162 3PX -0.04512 -0.14054 0.12544 0.33672 0.08154 163 3PY -0.04468 0.08593 -0.17938 -0.07150 -0.04969 164 3PZ -0.26200 0.25575 0.05438 0.03156 0.11041 165 4XX 0.10536 -0.06297 0.25665 -0.03258 -0.04967 166 4YY 0.00560 -0.06060 -0.00003 0.08881 0.06139 167 4ZZ -0.15753 0.09873 -0.22774 0.01002 0.04032 168 4XY 0.10804 -0.15273 0.04603 0.03876 -0.20182 169 4XZ -0.00841 -0.04089 -0.10726 -0.12200 0.17750 170 4YZ -0.15718 0.12226 -0.07259 -0.07710 0.18649 171 21 C 1S -0.00753 0.00349 0.01161 -0.00003 0.00001 172 2S -0.04832 0.28201 0.48243 -0.00103 0.00058 173 2PX 0.02533 -0.07681 -0.07815 0.00017 -0.00015 174 2PY 0.00002 -0.00007 -0.00012 -0.05722 0.01047 175 2PZ 0.00717 -0.03053 -0.05324 0.00007 0.00001 176 3S 0.21827 -0.50281 -0.63141 0.00140 -0.00130 177 3PX -0.57802 0.77555 0.44583 -0.00115 0.00139 178 3PY -0.00025 0.00014 -0.00011 0.08344 0.01253 179 3PZ 0.66275 -0.46180 0.47067 -0.00067 -0.00066 180 4XX -0.22455 0.19266 0.20103 -0.00049 -0.00030 181 4YY -0.02430 -0.11696 -0.30147 0.00069 -0.00034 182 4ZZ 0.26219 -0.12110 0.08856 -0.00015 0.00054 183 4XY 0.00012 0.00006 0.00023 0.06454 -0.26336 184 4XZ -0.14718 -0.07446 -0.62928 0.00127 -0.00010 185 4YZ -0.00003 -0.00036 -0.00035 -0.18928 0.31046 186 22 H 1S 0.21973 -0.27957 -0.30654 0.00073 -0.00015 187 2S 0.28184 -0.26320 0.09236 -0.00007 -0.00050 188 23 H 1S -0.45814 0.29045 -0.21962 0.00024 0.00024 189 2S -0.18395 0.22769 0.00031 -0.00007 0.00047 151 152 153 154 155 V V V V V Eigenvalues -- 2.24165 2.24893 2.28819 2.29750 2.31933 1 1 C 1S 0.00888 0.02929 0.00079 0.00182 -0.01553 2 2S 0.29732 0.26774 0.03761 0.31617 -0.29018 3 2PX 0.01368 -0.02916 -0.01859 -0.05428 -0.05125 4 2PY -0.11307 0.03408 -0.00004 -0.03990 0.14830 5 2PZ -0.03854 -0.01117 -0.03964 -0.11033 0.05651 6 3S -0.68972 -2.16066 -0.60575 -0.23968 0.37391 7 3PX -0.08007 0.53463 0.56576 -0.11825 -0.16615 8 3PY -0.04841 0.94986 0.05828 0.11041 -0.14296 9 3PZ 0.18326 0.97365 0.21649 0.25417 -0.22267 10 4XX 0.22453 0.00736 -0.17364 0.21713 -0.03085 11 4YY -0.22688 -0.05336 -0.00920 -0.07545 0.23830 12 4ZZ 0.00082 0.03136 0.18770 -0.18644 -0.24710 13 4XY -0.06994 -0.00899 -0.10061 -0.12206 -0.18244 14 4XZ -0.05688 -0.02742 -0.39468 0.23773 0.25768 15 4YZ -0.06355 0.00154 0.09831 -0.03956 -0.03258 16 2 C 1S -0.01732 -0.00618 -0.01534 0.00801 0.00247 17 2S -0.33841 -0.29090 -0.03488 -0.16216 -0.02209 18 2PX 0.00022 0.06414 -0.01908 0.00218 -0.01707 19 2PY 0.04033 0.08935 -0.01556 0.03108 -0.01165 20 2PZ 0.02046 0.11725 -0.03109 0.01232 -0.05631 21 3S 0.95556 1.22356 0.77515 0.17874 -0.20412 22 3PX 0.39121 -0.41792 -0.39717 0.34559 0.17441 23 3PY -0.10951 -0.93389 -0.54180 0.11715 0.10408 24 3PZ 0.02555 0.05706 0.36613 -0.06024 -0.06870 25 4XX -0.21083 0.12820 0.16073 0.02815 0.40641 26 4YY 0.17509 -0.07159 -0.13336 0.26228 -0.07921 27 4ZZ 0.06465 -0.01348 -0.02496 -0.24417 -0.32422 28 4XY -0.13836 0.14950 0.24910 -0.23801 -0.30596 29 4XZ 0.01610 -0.00802 -0.15656 0.10846 0.15568 30 4YZ 0.16714 -0.12901 -0.07759 0.11546 -0.10884 31 3 C 1S -0.01710 0.00629 0.01538 0.00805 0.00215 32 2S -0.33423 0.29384 0.03529 -0.16173 -0.02678 33 2PX -0.00036 -0.06418 0.01900 0.00208 -0.01677 34 2PY -0.03957 0.08977 -0.01564 -0.03087 0.01175 35 2PZ 0.01910 -0.11719 0.03084 0.01218 -0.05454 36 3S 0.93736 -1.23121 -0.77736 0.17835 -0.17334 37 3PX 0.39349 0.41534 0.39702 0.34638 0.17327 38 3PY 0.09966 -0.93619 -0.54292 -0.11792 -0.08958 39 3PZ 0.02540 -0.05853 -0.36628 -0.06050 -0.07089 40 4XX -0.21254 -0.12719 -0.16181 0.02794 0.41048 41 4YY 0.17524 0.07030 0.13389 0.26295 -0.07893 42 4ZZ 0.06563 0.01338 0.02539 -0.24445 -0.32733 43 4XY 0.13869 0.14791 0.24867 0.23788 0.30699 44 4XZ 0.01674 0.00765 0.15602 0.10854 0.15444 45 4YZ -0.16793 -0.12772 -0.07789 -0.11650 0.10756 46 4 C 1S 0.00861 -0.02935 -0.00082 0.00179 -0.01528 47 2S 0.29501 -0.26977 -0.03773 0.31673 -0.28361 48 2PX 0.01405 0.02910 0.01860 -0.05438 -0.05186 49 2PY 0.11375 0.03330 -0.00007 0.03988 -0.14913 50 2PZ -0.03832 0.01146 0.03948 -0.11066 0.05513 51 3S -0.66850 2.16680 0.60706 -0.23864 0.34015 52 3PX -0.08545 -0.53483 -0.56581 -0.11933 -0.16223 53 3PY 0.05634 0.94878 0.05793 -0.10912 0.13141 54 3PZ 0.17187 -0.97546 -0.21738 0.25446 -0.20372 55 4XX 0.22349 -0.00913 0.17341 0.21739 -0.02845 56 4YY -0.22617 0.05487 0.00890 -0.07495 0.23827 57 4ZZ 0.00112 -0.03103 -0.18712 -0.18714 -0.25019 58 4XY 0.07111 -0.00990 -0.10064 0.12152 0.17729 59 4XZ -0.05695 0.02793 0.39412 0.23805 0.25897 60 4YZ 0.06376 0.00075 0.09872 0.03967 0.03295 61 5 H 1S 0.13563 -0.08102 0.04493 0.02047 0.03167 62 2S 0.02055 -0.34699 -0.13167 -0.09139 0.07339 63 6 H 1S 0.13684 0.07962 -0.04488 0.02045 0.02979 64 2S 0.02411 0.34703 0.13185 -0.09101 0.06885 65 7 C 1S 0.02611 -0.02533 0.00751 0.00430 0.01100 66 2S 0.35313 -0.47286 0.49033 -0.24682 0.23398 67 2PX 0.01267 -0.08231 0.08806 -0.02901 -0.03092 68 2PY -0.09578 -0.08722 0.00519 0.09529 -0.07759 69 2PZ 0.01073 -0.15610 0.13610 -0.05101 0.00532 70 3S -0.69555 2.17651 -1.66904 0.06064 -0.32646 71 3PX -0.02382 0.96688 -0.62569 0.09896 -0.07133 72 3PY -0.00523 -1.27538 1.07586 -0.17592 0.11164 73 3PZ -0.32637 1.13143 -0.72529 0.19540 -0.25006 74 4XX 0.14897 0.04476 -0.19662 -0.26782 0.07422 75 4YY -0.10699 0.06816 0.01245 0.16552 -0.04979 76 4ZZ -0.03403 -0.07983 0.09561 0.15847 -0.05952 77 4XY 0.07440 -0.07372 -0.02830 0.01156 0.00391 78 4XZ -0.11024 0.27554 -0.12365 0.11672 -0.05726 79 4YZ -0.11734 0.24999 -0.00411 0.07322 -0.10148 80 8 H 1S 0.04453 0.23927 -0.13405 -0.00792 -0.04224 81 2S -0.04842 0.50992 -0.34958 0.08796 -0.06677 82 9 C 1S 0.02617 0.02513 -0.00755 0.00429 0.01121 83 2S 0.35438 0.46965 -0.49032 -0.24723 0.23595 84 2PX 0.01350 0.08221 -0.08807 -0.02916 -0.03115 85 2PY 0.09525 -0.08838 0.00529 -0.09513 0.07727 86 2PZ 0.01175 0.15595 -0.13603 -0.05119 0.00529 87 3S -0.70281 -2.17121 1.66949 0.06203 -0.33858 88 3PX -0.03216 -0.96733 0.62641 0.09960 -0.06968 89 3PY -0.00208 -1.27336 1.07525 0.17633 -0.11236 90 3PZ -0.33205 -1.12917 0.72622 0.19562 -0.25418 91 4XX 0.14906 -0.04595 0.19686 -0.26740 0.07470 92 4YY -0.10752 -0.06734 -0.01264 0.16570 -0.05032 93 4ZZ -0.03349 0.08020 -0.09575 0.15796 -0.05967 94 4XY -0.07495 -0.07272 -0.02868 -0.01128 -0.00430 95 4XZ -0.11303 -0.27463 0.12355 0.11675 -0.05552 96 4YZ 0.11946 0.24869 -0.00403 -0.07331 0.10233 97 10 H 1S 0.04257 -0.23907 0.13409 -0.00781 -0.04215 98 2S -0.05192 -0.50944 0.34981 0.08796 -0.06633 99 11 H 1S -0.15920 -0.09177 -0.08829 -0.15127 0.08091 100 2S -0.06977 -0.27424 -0.12983 -0.08859 -0.06652 101 12 H 1S -0.15907 0.09260 0.08802 -0.15100 0.08051 102 2S -0.06728 0.27419 0.12954 -0.08833 -0.06883 103 13 C 1S -0.00397 -0.00809 -0.03087 -0.00975 -0.00550 104 2S 0.03357 0.11470 -0.09130 -0.03322 0.15379 105 2PX 0.01771 0.09399 0.02979 0.01580 -0.00045 106 2PY -0.00340 0.00106 0.06451 0.00254 0.08215 107 2PZ -0.01202 0.03883 0.03601 -0.01781 0.01927 108 3S -0.02959 0.60029 1.10571 0.21245 -0.02110 109 3PX -0.02058 -0.10600 0.09954 0.12503 0.06097 110 3PY -0.03770 0.01563 0.42729 -0.03264 -0.06703 111 3PZ 0.02163 0.21481 0.39693 0.09457 -0.09096 112 4XX -0.31129 -0.18133 -0.14110 -0.18093 0.21056 113 4YY -0.00244 0.04501 0.16544 -0.06619 -0.19287 114 4ZZ 0.29224 0.11074 -0.06822 0.23665 -0.05728 115 4XY -0.08737 0.09396 0.19816 -0.10036 0.03832 116 4XZ 0.11209 -0.07384 0.12506 0.15470 -0.03743 117 4YZ -0.02483 -0.10959 -0.35768 0.05645 0.10704 118 14 H 1S -0.13906 -0.03832 0.14956 -0.15629 -0.02899 119 2S 0.06692 0.01736 0.02743 0.06793 -0.04697 120 15 H 1S 0.15887 -0.06536 -0.09638 0.14191 -0.05935 121 2S -0.04010 -0.07981 0.01247 -0.01383 0.09915 122 16 C 1S -0.00390 0.00812 0.03083 -0.00974 -0.00585 123 2S 0.03297 -0.11468 0.09117 -0.03315 0.15038 124 2PX 0.01678 -0.09395 -0.02956 0.01573 0.00018 125 2PY 0.00340 0.00113 0.06476 -0.00256 -0.08201 126 2PZ -0.01230 -0.03872 -0.03583 -0.01775 0.01978 127 3S -0.03692 -0.60043 -1.10458 0.21152 0.00204 128 3PX -0.01996 0.10581 -0.09896 0.12577 0.06634 129 3PY 0.03705 0.01468 0.42693 0.03218 0.06364 130 3PZ 0.01931 -0.21396 -0.39734 0.09527 -0.08781 131 4XX -0.30976 0.18402 0.14122 -0.18010 0.20894 132 4YY -0.00270 -0.04512 -0.16606 -0.06645 -0.19303 133 4ZZ 0.29107 -0.11325 0.06867 0.23613 -0.05507 134 4XY 0.08802 0.09294 0.19796 0.09998 -0.03963 135 4XZ 0.11168 0.07312 -0.12551 0.15455 -0.03619 136 4YZ 0.02468 -0.10919 -0.35662 -0.05614 -0.10620 137 17 H 1S -0.13838 0.04021 -0.14943 -0.15562 -0.03101 138 2S 0.06694 -0.01749 -0.02770 0.06817 -0.04734 139 18 H 1S 0.15936 0.06366 0.09612 0.14169 -0.05992 140 2S -0.03878 0.07992 -0.01254 -0.01327 0.09838 141 19 O 1S 0.00904 0.02267 -0.01851 -0.01026 -0.00592 142 2S -0.11045 0.02403 0.04594 0.05632 -0.08308 143 2PX -0.02553 0.07527 -0.08297 -0.02149 -0.02218 144 2PY 0.05595 0.03644 -0.05779 -0.01132 0.02632 145 2PZ 0.00410 0.10358 -0.04134 0.03884 -0.00016 146 3S 0.09088 -0.86242 0.50497 -0.03213 0.27449 147 3PX -0.10012 0.21942 -0.00760 0.15984 -0.07270 148 3PY 0.01551 0.18763 -0.08484 -0.04242 -0.08587 149 3PZ -0.15976 -0.12889 0.01205 -0.11062 -0.06747 150 4XX 0.33978 0.20901 -0.11329 -0.26347 0.16566 151 4YY 0.00506 0.02409 -0.01077 0.06468 -0.01416 152 4ZZ -0.32265 -0.16625 0.06578 0.15613 -0.20246 153 4XY -0.14913 -0.22378 -0.03953 0.05112 -0.06914 154 4XZ -0.10457 0.19899 -0.17453 0.18655 -0.03855 155 4YZ 0.05835 0.23346 0.03416 0.01571 0.10226 156 20 O 1S 0.00889 -0.02275 0.01854 -0.01024 -0.00585 157 2S -0.10980 -0.02305 -0.04560 0.05626 -0.08574 158 2PX -0.02626 -0.07507 0.08299 -0.02140 -0.02106 159 2PY -0.05555 0.03707 -0.05781 0.01122 -0.02673 160 2PZ 0.00328 -0.10350 0.04137 0.03882 -0.00056 161 3S 0.09481 0.86167 -0.50608 -0.03248 0.27959 162 3PX -0.10080 -0.21849 0.00766 0.15975 -0.07653 163 3PY -0.01434 0.18757 -0.08523 0.04248 0.08665 164 3PZ -0.15863 0.13012 -0.01218 -0.11041 -0.06640 165 4XX 0.33789 -0.21203 0.11354 -0.26322 0.16566 166 4YY 0.00525 -0.02434 0.01076 0.06469 -0.01510 167 4ZZ -0.32112 0.16934 -0.06584 0.15594 -0.20161 168 4XY 0.14689 -0.22473 -0.03968 -0.05135 0.06808 169 4XZ -0.10547 -0.19817 0.17448 0.18666 -0.03930 170 4YZ -0.05576 0.23386 0.03426 -0.01559 -0.10033 171 21 C 1S -0.00996 0.00004 0.00000 0.00866 -0.00427 172 2S -0.39444 0.00166 0.00006 -0.01776 -0.12098 173 2PX 0.09473 -0.00040 -0.00005 0.08621 0.02757 174 2PY -0.00002 0.00947 0.01722 0.00001 0.00018 175 2PZ 0.01447 -0.00007 -0.00002 0.02660 -0.00001 176 3S 0.68517 -0.00274 0.00023 -0.24717 0.15406 177 3PX -0.77272 0.00323 -0.00003 -0.15779 -0.19571 178 3PY 0.00035 0.05183 -0.08889 -0.00014 -0.00046 179 3PZ 0.18443 -0.00073 -0.00007 0.30726 0.06628 180 4XX 0.14444 -0.00065 0.00002 -0.24357 0.24435 181 4YY 0.16605 -0.00087 -0.00007 -0.08249 0.06503 182 4ZZ -0.25686 0.00129 0.00003 0.36011 -0.28866 183 4XY -0.00203 -0.40679 0.06443 0.00009 -0.00093 184 4XZ 0.21581 -0.00105 0.00003 -0.17774 0.03559 185 4YZ 0.00192 0.38362 0.04215 -0.00009 0.00169 186 22 H 1S 0.12912 -0.00061 -0.00001 0.10247 -0.05970 187 2S 0.24240 -0.00100 -0.00004 0.14146 0.10457 188 23 H 1S -0.00551 0.00005 -0.00002 -0.30744 0.12751 189 2S -0.22173 0.00090 0.00002 0.06102 -0.13129 156 157 158 159 160 V V V V V Eigenvalues -- 2.32813 2.36713 2.40700 2.41055 2.44800 1 1 C 1S 0.02196 -0.00222 -0.00635 0.01930 0.01226 2 2S 0.52891 -0.16955 0.00479 0.17731 -0.02729 3 2PX -0.05589 0.00974 0.01736 -0.02273 0.03142 4 2PY 0.05474 -0.05519 0.01482 0.12570 0.05020 5 2PZ -0.08157 0.12246 0.01497 -0.11987 0.01864 6 3S -3.08009 -0.05092 0.05505 -0.24644 -0.01446 7 3PX 0.43055 0.01284 -0.12765 0.09783 -0.17044 8 3PY 1.04649 0.19263 -0.08487 0.32919 -0.14618 9 3PZ 1.67786 -0.18477 -0.12216 0.17610 -0.18851 10 4XX 0.13756 -0.10677 -0.03525 0.24688 0.07995 11 4YY -0.02814 -0.06312 -0.02442 -0.15644 -0.08654 12 4ZZ -0.19265 0.12070 0.03345 -0.08732 0.03186 13 4XY 0.48282 0.12207 -0.01894 -0.36993 -0.04027 14 4XZ 0.08175 -0.13495 0.09308 0.06449 -0.10951 15 4YZ -0.10208 -0.28040 0.03289 0.28517 0.01347 16 2 C 1S -0.03389 -0.01584 0.00648 0.04257 -0.01502 17 2S -0.46743 -0.19510 0.01615 0.30408 -0.01174 18 2PX 0.00561 -0.06700 0.01920 0.18585 0.02707 19 2PY 0.00866 0.04260 -0.00401 -0.02306 -0.01748 20 2PZ 0.12613 -0.05232 -0.00307 0.18573 0.01658 21 3S 2.88061 0.06825 -0.23122 -1.58042 0.01178 22 3PX -0.18233 0.13142 0.18797 0.50614 0.23294 23 3PY -1.44153 -0.19776 0.19070 0.70027 0.25614 24 3PZ -0.09953 0.05515 -0.00024 0.06504 -0.05257 25 4XX 0.35714 0.04208 0.09886 0.22148 -0.01368 26 4YY -0.06197 -0.27565 -0.14235 -0.00430 -0.04602 27 4ZZ -0.19699 0.19829 0.03515 -0.19168 0.02417 28 4XY -0.03819 -0.16924 -0.13271 -0.22431 0.00115 29 4XZ -0.05449 -0.09451 -0.03662 -0.14795 -0.05126 30 4YZ 0.02837 -0.21353 0.02001 -0.01060 -0.03970 31 3 C 1S 0.03398 0.01577 0.00729 -0.04260 0.01532 32 2S 0.46791 0.19532 0.02269 -0.30354 0.01216 33 2PX -0.00589 0.06686 0.02258 -0.18579 -0.02670 34 2PY 0.00878 0.04275 0.00457 -0.02275 -0.01787 35 2PZ -0.12691 0.05210 0.00045 -0.18586 -0.01634 36 3S -2.88588 -0.06714 -0.26148 1.57906 -0.02014 37 3PX 0.18531 -0.13168 0.19636 -0.50321 -0.23153 38 3PY -1.44396 -0.19707 -0.20377 0.69741 0.25300 39 3PZ 0.09865 -0.05469 -0.00017 -0.06418 0.05144 40 4XX -0.35211 -0.04284 0.10276 -0.21907 0.01416 41 4YY 0.06092 0.27554 -0.14229 0.00211 0.04433 42 4ZZ 0.19286 -0.19760 0.03142 0.19114 -0.02261 43 4XY -0.03468 -0.17027 0.13643 -0.22253 0.00246 44 4XZ 0.05621 0.09449 -0.03938 0.14831 0.04973 45 4YZ 0.02963 -0.21343 -0.01988 -0.00996 -0.04022 46 4 C 1S -0.02217 0.00224 -0.00595 -0.01938 -0.01238 47 2S -0.53210 0.16897 0.00862 -0.17801 0.02628 48 2PX 0.05506 -0.00955 0.01686 0.02312 -0.03149 49 2PY 0.05301 -0.05525 -0.01723 0.12494 0.05027 50 2PZ 0.08194 -0.12225 0.01251 0.12038 -0.01861 51 3S 3.08592 0.05042 0.04929 0.24569 0.01971 52 3PX -0.43319 -0.01272 -0.12572 -0.10053 0.16987 53 3PY 1.04705 0.19315 0.07694 0.33205 -0.14699 54 3PZ -1.68077 0.18451 -0.11840 -0.17830 0.18615 55 4XX -0.13844 0.10655 -0.03055 -0.24705 -0.08061 56 4YY 0.03115 0.06325 -0.02741 0.15681 0.08576 57 4ZZ 0.19005 -0.12045 0.03182 0.08662 -0.03028 58 4XY 0.48481 0.12189 0.02567 -0.36934 -0.04079 59 4XZ -0.07832 0.13417 0.09416 -0.06328 0.11062 60 4YZ -0.10179 -0.28026 -0.03797 0.28470 0.01311 61 5 H 1S -0.15276 0.10669 -0.01190 -0.06291 0.10410 62 2S -0.42704 -0.05588 0.08223 -0.13351 0.09646 63 6 H 1S 0.15279 -0.10635 -0.01310 0.06350 -0.10528 64 2S 0.42769 0.05599 0.07931 0.13524 -0.09592 65 7 C 1S 0.01747 0.01717 0.00522 -0.00175 -0.02235 66 2S 0.14369 0.44131 0.05913 0.23028 0.35373 67 2PX -0.01161 0.01080 -0.00511 0.01454 0.06196 68 2PY 0.02749 0.04010 0.00811 0.02380 -0.15994 69 2PZ -0.01162 0.08142 -0.00276 0.07656 0.05013 70 3S -0.96531 -1.61312 -0.16278 -0.43160 0.73770 71 3PX 0.15163 -0.16348 0.17059 -0.03705 0.87742 72 3PY 0.04712 0.69947 -0.12356 0.26992 -0.88732 73 3PZ -0.34181 -0.49664 -0.07420 -0.12886 -0.01795 74 4XX 0.05738 -0.13118 0.28791 -0.09102 0.28429 75 4YY -0.03907 -0.02824 -0.01432 -0.01186 0.24205 76 4ZZ -0.03239 0.07803 -0.27019 0.05415 -0.61368 77 4XY 0.00925 0.06399 0.06475 0.03313 -0.30915 78 4XZ 0.15830 0.02659 -0.08973 0.01657 -0.09883 79 4YZ -0.02628 -0.07700 -0.00886 -0.05601 0.17843 80 8 H 1S 0.01782 -0.06560 0.12800 -0.05240 0.26084 81 2S 0.04836 -0.13954 0.00875 -0.06816 0.17981 82 9 C 1S -0.01739 -0.01719 0.00508 0.00186 0.02238 83 2S -0.14213 -0.44078 0.06256 -0.22824 -0.35339 84 2PX 0.01140 -0.01061 -0.00483 -0.01461 -0.06252 85 2PY 0.02808 0.04035 -0.00841 0.02399 -0.15988 86 2PZ 0.01171 -0.08131 -0.00149 -0.07651 -0.05018 87 3S 0.96339 1.61337 -0.16561 0.42778 -0.73871 88 3PX -0.15221 0.16373 0.17057 0.04013 -0.87711 89 3PY 0.04573 0.69830 0.12110 0.27149 -0.88651 90 3PZ 0.33960 0.49677 -0.07454 0.12709 0.01776 91 4XX -0.05689 0.13143 0.28573 0.09664 -0.28492 92 4YY 0.03886 0.02799 -0.01434 0.01125 -0.24193 93 4ZZ 0.03185 -0.07819 -0.26892 -0.05933 0.61416 94 4XY 0.00944 0.06403 -0.06502 0.03197 -0.30914 95 4XZ -0.15844 -0.02653 -0.08947 -0.01848 0.09905 96 4YZ -0.02526 -0.07675 0.00974 -0.05566 0.17741 97 10 H 1S -0.01842 0.06523 0.12709 0.05465 -0.26032 98 2S -0.04933 0.13951 0.00847 0.06827 -0.17972 99 11 H 1S -0.07632 -0.17546 0.07575 -0.02689 0.06139 100 2S -0.25391 0.00216 -0.09430 0.13849 0.05335 101 12 H 1S 0.07730 0.17540 0.07527 0.02768 -0.06005 102 2S 0.25282 -0.00193 -0.09177 -0.13976 -0.05429 103 13 C 1S -0.03357 0.02654 -0.01256 0.07370 0.02389 104 2S -0.30415 -0.00221 -0.01178 0.46077 0.18104 105 2PX 0.06323 0.00124 0.01303 -0.06107 0.02379 106 2PY -0.00001 -0.06743 0.00909 -0.12097 -0.02444 107 2PZ 0.04963 -0.03893 0.02376 -0.02255 -0.01927 108 3S 2.20390 -0.43928 0.27787 -2.83310 -0.90156 109 3PX 0.52003 -0.29125 0.15138 -0.61686 -0.32548 110 3PY 0.34083 -0.36316 -0.02335 -0.68037 -0.37872 111 3PZ 0.29309 -0.19961 0.06329 -0.92270 -0.00302 112 4XX -0.19088 -0.07869 0.04185 -0.11967 0.02483 113 4YY 0.03259 -0.16789 -0.07766 -0.27742 -0.07800 114 4ZZ 0.19417 0.29571 0.00582 0.41937 0.05541 115 4XY 0.11238 -0.48139 -0.00093 0.12118 -0.08751 116 4XZ 0.10271 -0.15931 0.09075 -0.35401 -0.02528 117 4YZ -0.18216 -0.04471 0.01423 0.05458 0.00561 118 14 H 1S -0.15930 -0.15490 -0.02543 -0.15485 0.05198 119 2S -0.04589 -0.04061 0.00716 -0.06407 -0.00295 120 15 H 1S -0.04287 0.10590 0.01059 0.09758 0.01738 121 2S -0.04420 -0.18493 0.02942 0.04976 -0.10850 122 16 C 1S 0.03347 -0.02651 -0.01128 -0.07384 -0.02405 123 2S 0.30555 0.00262 -0.00307 -0.46055 -0.18153 124 2PX -0.06304 -0.00140 0.01193 0.06102 -0.02342 125 2PY -0.00077 -0.06749 -0.00709 -0.12122 -0.02427 126 2PZ -0.04935 0.03909 0.02336 0.02304 0.01963 127 3S -2.20247 0.43856 0.22664 2.83602 0.90552 128 3PX -0.51856 0.28999 0.14126 0.61775 0.32736 129 3PY 0.34139 -0.36275 0.03560 -0.67912 -0.37844 130 3PZ -0.29394 0.20000 0.04604 0.92402 0.00544 131 4XX 0.19404 0.07854 0.03820 0.12049 -0.02502 132 4YY -0.03508 0.16836 -0.08218 0.27623 0.07745 133 4ZZ -0.19530 -0.29611 0.01411 -0.41947 -0.05479 134 4XY 0.11153 -0.48169 -0.00053 0.12123 -0.08682 135 4XZ -0.10270 0.15923 0.08495 0.35472 0.02756 136 4YZ -0.18321 -0.04490 -0.01586 0.05296 0.00570 137 17 H 1S 0.15947 0.15566 -0.02903 0.15452 -0.05215 138 2S 0.04537 0.04026 0.00632 0.06400 0.00332 139 18 H 1S 0.04176 -0.10690 0.01350 -0.09791 -0.01680 140 2S 0.04530 0.18501 0.03042 -0.04907 0.10851 141 19 O 1S 0.00828 -0.00676 0.00928 -0.00069 0.00636 142 2S -0.22669 -0.00433 -0.00101 0.06607 0.22456 143 2PX 0.10340 -0.03492 0.05314 -0.02811 0.01956 144 2PY 0.03065 -0.00524 0.00268 0.00373 -0.07714 145 2PZ -0.02775 -0.00516 -0.04004 -0.01708 -0.06481 146 3S 0.40781 0.31717 -0.14593 -0.05278 -0.63821 147 3PX -0.33590 -0.03811 -0.16191 0.04957 -0.07174 148 3PY -0.03675 -0.08025 0.09915 -0.00787 0.36068 149 3PZ 0.07780 -0.03591 0.19929 0.03287 0.27189 150 4XX 0.00309 -0.02794 0.19123 -0.06095 0.33759 151 4YY -0.09386 -0.00254 -0.03520 -0.01064 -0.12410 152 4ZZ 0.09327 -0.00211 -0.11374 0.06842 -0.15864 153 4XY 0.07881 -0.05769 0.23279 0.00112 -0.01091 154 4XZ -0.06126 -0.09508 -0.10259 -0.08598 -0.23414 155 4YZ -0.14994 0.07510 -0.40105 0.00409 -0.28019 156 20 O 1S -0.00834 0.00681 0.00927 0.00087 -0.00639 157 2S 0.22582 0.00459 0.00048 -0.06620 -0.22470 158 2PX -0.10351 0.03491 0.05260 0.02905 -0.01950 159 2PY 0.03049 -0.00531 -0.00267 0.00357 -0.07711 160 2PZ 0.02772 0.00502 -0.04035 0.01624 0.06488 161 3S -0.40479 -0.31833 -0.14822 0.05018 0.63906 162 3PX 0.33524 0.03800 -0.16059 -0.05284 0.07169 163 3PY -0.03585 -0.08058 -0.09952 -0.00959 0.36097 164 3PZ -0.07797 0.03620 0.19982 -0.02911 -0.27192 165 4XX -0.00180 0.02810 0.18933 0.06472 -0.33792 166 4YY 0.09368 0.00232 -0.03580 0.01001 0.12439 167 4ZZ -0.09485 0.00246 -0.11124 -0.07074 0.15846 168 4XY 0.07927 -0.05800 -0.23282 -0.00333 -0.01080 169 4XZ 0.06091 0.09472 -0.10382 0.08378 0.23439 170 4YZ -0.15063 0.07530 0.40119 0.01154 -0.28087 171 21 C 1S 0.00000 -0.00002 0.00021 -0.00001 0.00001 172 2S -0.00001 -0.00005 -0.06587 -0.00085 0.00050 173 2PX -0.00003 -0.00010 -0.00551 -0.00001 -0.00013 174 2PY -0.02581 0.00216 -0.00028 0.02894 0.07770 175 2PZ -0.00004 -0.00005 0.02313 0.00022 -0.00002 176 3S -0.00031 0.00058 0.15602 0.00189 -0.00059 177 3PX 0.00005 -0.00012 -0.08330 -0.00112 0.00076 178 3PY 0.08848 0.00616 0.00011 -0.00243 0.06640 179 3PZ 0.00004 -0.00035 -0.10292 -0.00105 0.00002 180 4XX 0.00118 -0.00023 -0.64944 -0.00605 0.00041 181 4YY 0.00033 0.00003 -0.00450 0.00017 0.00002 182 4ZZ -0.00152 0.00019 0.67063 0.00608 -0.00057 183 4XY 0.14357 -0.06441 -0.00012 -0.00577 -0.01067 184 4XZ 0.00016 0.00032 0.19979 0.00200 -0.00025 185 4YZ -0.26086 0.07549 0.00025 -0.04345 -0.06961 186 22 H 1S -0.00038 0.00014 0.36058 0.00342 -0.00033 187 2S 0.00019 -0.00016 -0.13991 -0.00124 -0.00014 188 23 H 1S 0.00084 -0.00001 -0.34649 -0.00321 0.00040 189 2S -0.00039 0.00004 0.16767 0.00153 -0.00010 161 162 163 164 165 V V V V V Eigenvalues -- 2.45852 2.46223 2.51509 2.54844 2.59471 1 1 C 1S 0.00246 0.02293 0.02882 0.02671 0.00490 2 2S 0.18207 0.16986 0.44530 0.28713 -0.33116 3 2PX -0.01562 0.01026 -0.04582 -0.01448 -0.00139 4 2PY -0.01903 0.02144 0.07608 0.09349 -0.04581 5 2PZ -0.03703 -0.00343 -0.17193 -0.11397 0.14540 6 3S -0.43324 -0.95602 0.24638 0.13273 0.11407 7 3PX 0.04321 0.07572 -0.32293 -0.24376 0.13512 8 3PY -0.09105 -0.21418 0.35465 0.38854 -0.03369 9 3PZ 0.35232 0.39206 -0.26067 -0.31167 -0.04084 10 4XX 0.05516 0.15307 0.19004 0.18330 0.06800 11 4YY 0.02123 0.12950 -0.12456 -0.15335 0.00879 12 4ZZ -0.13005 -0.30372 -0.12163 -0.05044 0.02262 13 4XY 0.05548 -0.09768 0.03335 0.02807 0.01773 14 4XZ 0.00341 -0.20157 -0.10241 -0.13893 -0.06550 15 4YZ -0.09419 -0.09190 -0.14057 0.00474 0.12362 16 2 C 1S 0.00810 -0.05856 0.06457 0.03113 -0.01892 17 2S 0.04668 -0.15310 1.25607 1.00237 -0.01217 18 2PX 0.04763 -0.08975 0.05931 -0.02144 -0.01019 19 2PY -0.03841 -0.08046 -0.19759 -0.21263 -0.03193 20 2PZ -0.00666 -0.04972 0.02470 0.03990 0.04303 21 3S -0.04510 1.77625 -3.65285 -2.09057 0.34651 22 3PX 0.10479 -0.20301 0.14095 -0.04139 -0.09871 23 3PY 0.11136 -0.44409 1.88146 1.33215 -0.25458 24 3PZ 0.36208 0.10487 0.11619 -0.25950 -0.02309 25 4XX 0.07109 -0.12428 -0.07053 -0.10352 -0.01828 26 4YY -0.05643 0.39023 -0.03657 0.02847 -0.18724 27 4ZZ 0.00730 -0.29937 -0.11733 -0.15924 0.20191 28 4XY -0.17244 0.29068 -0.03324 0.14204 -0.01651 29 4XZ -0.05147 0.32720 -0.07603 -0.00280 0.18598 30 4YZ 0.02390 -0.09121 -0.02091 -0.04316 -0.04071 31 3 C 1S -0.00639 -0.05879 -0.06452 -0.03093 -0.01904 32 2S -0.04294 -0.15720 -1.25647 -1.00168 -0.01421 33 2PX -0.04491 -0.09095 -0.05895 0.02152 -0.01019 34 2PY -0.04086 0.07859 -0.19767 -0.21309 0.03162 35 2PZ 0.00830 -0.04909 -0.02425 -0.04035 0.04303 36 3S -0.00550 1.78108 3.65167 2.08383 0.35353 37 3PX -0.09979 -0.20481 -0.14073 0.04170 -0.09920 38 3PY 0.09812 0.45066 1.87991 1.33089 0.25834 39 3PZ -0.36648 0.09445 -0.11746 0.26025 -0.02245 40 4XX -0.06713 -0.12528 0.07021 0.10369 -0.01816 41 4YY 0.04494 0.39159 0.03574 -0.02796 -0.18694 42 4ZZ 0.00149 -0.29965 0.11860 0.15858 0.20180 43 4XY -0.16390 -0.29483 -0.03241 0.14224 0.01689 44 4XZ 0.04235 0.32816 0.07570 0.00134 0.18676 45 4YZ 0.02104 0.09184 -0.02090 -0.04345 0.04116 46 4 C 1S -0.00312 0.02275 -0.02884 -0.02681 0.00498 47 2S -0.18683 0.16347 -0.44578 -0.28732 -0.33161 48 2PX 0.01518 0.01068 0.04611 0.01441 -0.00137 49 2PY -0.01819 -0.02192 0.07629 0.09288 0.04565 50 2PZ 0.03708 -0.00220 0.17225 0.11335 0.14574 51 3S 0.46191 -0.94289 -0.24527 -0.13078 0.10883 52 3PX -0.04515 0.07608 0.32197 0.24294 0.13657 53 3PY -0.09814 0.21151 0.35495 0.38895 0.03237 54 3PZ -0.36350 0.38286 0.25957 0.31006 -0.03853 55 4XX -0.05944 0.15084 -0.19010 -0.18410 0.06881 56 4YY -0.02526 0.12907 0.12421 0.15362 0.00821 57 4ZZ 0.13905 -0.29945 0.12204 0.05094 0.02252 58 4XY 0.05261 0.10013 0.03299 0.02806 -0.01686 59 4XZ 0.00275 -0.20111 0.10303 0.13935 -0.06544 60 4YZ -0.09686 0.08793 -0.14086 0.00555 -0.12323 61 5 H 1S 0.04911 0.24316 0.14188 0.08358 -0.05044 62 2S -0.07796 -0.07198 -0.04187 0.02050 -0.01157 63 6 H 1S -0.05646 0.24074 -0.14222 -0.08346 -0.05018 64 2S 0.07984 -0.07027 0.04252 -0.02006 -0.01245 65 7 C 1S 0.01158 -0.00062 -0.05241 -0.03566 0.02891 66 2S -0.04471 -0.03678 -0.75024 -0.66459 0.03239 67 2PX -0.05151 0.07710 -0.13423 -0.05355 -0.16748 68 2PY 0.02950 -0.00364 -0.13403 -0.01149 -0.12879 69 2PZ -0.02213 -0.00079 -0.16650 -0.07241 -0.05477 70 3S -0.35843 0.05693 3.54723 2.24197 -0.59483 71 3PX 0.10334 -0.08764 0.63258 -0.45550 -0.40645 72 3PY 0.37070 0.04203 -1.49549 -0.70598 0.22577 73 3PZ 0.04190 -0.06561 1.68587 0.56234 -0.43903 74 4XX 0.13529 0.08669 -0.12269 0.20547 -0.12544 75 4YY -0.04339 -0.02260 0.16979 0.00768 0.09057 76 4ZZ -0.04197 -0.05699 0.08404 -0.12175 0.06591 77 4XY 0.21136 0.00503 -0.23837 0.35536 0.05630 78 4XZ -0.07510 -0.04514 -0.09330 -0.24799 -0.33202 79 4YZ -0.23438 0.00267 0.22332 -0.26960 0.01841 80 8 H 1S -0.02003 -0.00585 0.15830 -0.07882 0.02112 81 2S -0.08607 -0.05375 0.53122 0.09035 -0.18037 82 9 C 1S -0.01153 -0.00061 0.05246 0.03560 0.02893 83 2S 0.04614 -0.03298 0.75177 0.66455 0.03282 84 2PX 0.04900 0.07854 0.13361 0.05349 -0.16719 85 2PY 0.02937 0.00310 -0.13395 -0.01158 0.12900 86 2PZ 0.02207 0.00040 0.16634 0.07250 -0.05460 87 3S 0.35598 0.04699 -3.54978 -2.24086 -0.59614 88 3PX -0.10004 -0.09632 -0.63256 0.45464 -0.40606 89 3PY 0.37196 -0.04189 -1.49342 -0.70580 -0.22545 90 3PZ -0.03910 -0.07279 -1.68674 -0.56300 -0.43949 91 4XX -0.13874 0.08086 0.12263 -0.20484 -0.12574 92 4YY 0.04435 -0.02318 -0.17022 -0.00769 0.09083 93 4ZZ 0.04425 -0.05227 -0.08404 0.12093 0.06603 94 4XY 0.21161 -0.00055 -0.23842 0.35520 -0.05550 95 4XZ 0.07675 -0.04191 0.09300 0.24797 -0.33160 96 4YZ -0.23437 -0.00830 0.22311 -0.26959 -0.01802 97 10 H 1S 0.01995 -0.00696 -0.15762 0.07867 0.02108 98 2S 0.08825 -0.05369 -0.53064 -0.09067 -0.18041 99 11 H 1S -0.05565 -0.34375 0.00464 0.11406 0.10024 100 2S 0.05854 0.13427 0.34009 0.31257 0.07100 101 12 H 1S 0.06549 -0.34235 -0.00429 -0.11388 0.10029 102 2S -0.06259 0.13200 -0.34093 -0.31236 0.07016 103 13 C 1S 0.03273 0.03272 0.07334 0.00602 0.01474 104 2S 0.09272 0.18781 0.79787 0.02148 0.05075 105 2PX -0.00862 -0.06497 -0.05953 -0.13035 -0.04293 106 2PY -0.07558 0.04811 -0.01257 0.04617 0.05065 107 2PZ -0.01209 -0.08522 -0.04845 0.00399 -0.02760 108 3S -0.94093 -0.92127 -4.24377 -1.01754 -0.32103 109 3PX -0.59423 -0.48990 -0.95291 0.42541 -0.17459 110 3PY -0.33830 0.08642 -1.08752 -0.22715 -0.00242 111 3PZ 0.25396 -0.26476 -0.63607 -0.79430 -0.08950 112 4XX 0.49764 -0.01285 0.03657 -0.30155 -0.03610 113 4YY -0.19637 0.10167 -0.07156 0.10435 -0.00230 114 4ZZ -0.25376 -0.09225 -0.09070 0.19366 0.06066 115 4XY 0.13513 0.10767 -0.17657 -0.11452 0.08905 116 4XZ -0.25321 -0.43862 -0.08692 0.20230 -0.07373 117 4YZ -0.35876 0.03836 -0.26920 0.01652 0.02236 118 14 H 1S 0.40540 0.05542 0.33314 -0.19919 0.00527 119 2S -0.06999 0.01033 -0.04043 -0.11713 -0.02088 120 15 H 1S -0.39552 -0.11525 0.16630 0.38478 -0.02920 121 2S -0.03300 -0.03409 0.01256 0.22546 -0.00375 122 16 C 1S -0.03361 0.03176 -0.07340 -0.00613 0.01462 123 2S -0.09852 0.18463 -0.79830 -0.02226 0.05018 124 2PX 0.01025 -0.06457 0.05952 0.13071 -0.04258 125 2PY -0.07404 -0.05017 -0.01242 0.04653 -0.05081 126 2PZ 0.01455 -0.08479 0.04859 -0.00363 -0.02746 127 3S 0.96579 -0.89078 4.24475 1.02145 -0.31508 128 3PX 0.60823 -0.47180 0.95310 -0.42438 -0.17458 129 3PY -0.33703 -0.09752 -1.08739 -0.22546 0.00102 130 3PZ -0.24533 -0.27401 0.63853 0.79460 -0.08801 131 4XX -0.49760 -0.02743 -0.03737 0.30205 -0.03568 132 4YY 0.19267 0.10703 0.07088 -0.10410 -0.00183 133 4ZZ 0.25778 -0.08423 0.09226 -0.19432 0.05973 134 4XY 0.13919 -0.10440 -0.17590 -0.11446 -0.08917 135 4XZ 0.26491 -0.43177 0.08800 -0.20069 -0.07386 136 4YZ -0.35738 -0.05004 -0.26936 0.01629 -0.02231 137 17 H 1S -0.40676 0.04209 -0.33365 0.19893 0.00563 138 2S 0.06985 0.01251 0.04097 0.11666 -0.02117 139 18 H 1S 0.39901 -0.10342 -0.16563 -0.38452 -0.02989 140 2S 0.03419 -0.03341 -0.01250 -0.22547 -0.00426 141 19 O 1S 0.00174 0.00633 0.00254 0.00053 -0.05319 142 2S -0.05526 -0.00230 0.06146 -0.10219 -0.85937 143 2PX 0.02042 -0.00623 0.00926 0.02397 -0.01052 144 2PY 0.02910 0.01708 0.01292 0.02701 0.10177 145 2PZ -0.01393 -0.02204 -0.00460 0.01368 -0.01970 146 3S 0.03229 -0.09519 -0.82895 0.01444 2.75840 147 3PX -0.00728 -0.00075 0.31636 0.07324 -0.18910 148 3PY -0.11580 0.01054 0.06425 -0.10286 -1.20403 149 3PZ 0.07768 0.03958 0.05356 0.00157 0.03518 150 4XX 0.20439 0.03074 -0.19135 0.16213 -0.23318 151 4YY 0.04446 0.03720 0.07537 0.13385 0.41783 152 4ZZ -0.24325 -0.02798 0.15494 -0.28083 -0.43623 153 4XY 0.00284 0.03802 0.04947 0.06582 0.07657 154 4XZ -0.08586 -0.06774 0.33871 -0.00567 0.20740 155 4YZ 0.06826 -0.09190 -0.06452 0.05620 -0.08516 156 20 O 1S -0.00196 0.00621 -0.00253 -0.00052 -0.05319 157 2S 0.05534 -0.00177 -0.06119 0.10239 -0.85911 158 2PX -0.02035 -0.00714 -0.00920 -0.02396 -0.01064 159 2PY 0.02958 -0.01660 0.01294 0.02709 -0.10166 160 2PZ 0.01466 -0.02134 0.00465 -0.01365 -0.01982 161 3S -0.02909 -0.09005 0.82830 -0.01478 2.75807 162 3PX 0.00758 -0.00114 -0.31703 -0.07339 -0.18854 163 3PY -0.11511 -0.01175 0.06386 -0.10306 1.20376 164 3PZ -0.07934 0.03558 -0.05389 -0.00161 0.03628 165 4XX -0.20589 0.02302 0.19164 -0.16182 -0.23328 166 4YY -0.04554 0.03593 -0.07572 -0.13414 0.41752 167 4ZZ 0.24447 -0.01973 -0.15488 0.28082 -0.43582 168 4XY 0.00431 -0.03772 0.04915 0.06572 -0.07617 169 4XZ 0.08822 -0.06500 -0.33855 0.00566 0.20733 170 4YZ 0.06424 0.09236 -0.06446 0.05579 0.08603 171 21 C 1S 0.00003 -0.00179 -0.00004 -0.00002 0.07924 172 2S 0.00262 -0.16515 0.00012 0.00020 -0.30869 173 2PX -0.00075 0.04959 -0.00020 -0.00015 0.37024 174 2PY -0.01934 -0.00023 -0.08634 -0.04171 -0.00023 175 2PZ -0.00025 0.01365 -0.00018 -0.00005 0.34580 176 3S -0.00356 0.21337 0.00096 0.00017 -2.09127 177 3PX 0.00394 -0.24812 -0.00015 0.00017 0.83679 178 3PY -0.03111 -0.00053 -0.12322 -0.06937 -0.00036 179 3PZ 0.00006 0.00754 -0.00029 -0.00028 0.49650 180 4XX 0.00317 -0.17591 -0.00004 -0.00002 0.00564 181 4YY -0.00072 0.04829 0.00008 -0.00017 0.08300 182 4ZZ -0.00321 0.17659 -0.00009 0.00010 0.08500 183 4XY -0.10623 -0.00122 0.22060 -0.02335 0.00029 184 4XZ -0.00134 0.07100 0.00032 0.00012 -0.59927 185 4YZ 0.16742 0.00227 -0.07526 0.19573 0.00012 186 22 H 1S -0.00220 0.12322 0.00003 -0.00002 -0.04787 187 2S -0.00053 0.04329 -0.00015 -0.00017 0.06078 188 23 H 1S 0.00248 -0.14045 0.00001 0.00005 0.09128 189 2S -0.00065 0.02930 -0.00011 0.00008 0.08906 166 167 168 169 170 V V V V V Eigenvalues -- 2.63290 2.65853 2.68554 2.69547 2.70090 1 1 C 1S 0.03558 0.09152 -0.00445 -0.02787 0.05069 2 2S 0.11436 0.31473 -0.01609 0.05843 0.06242 3 2PX 0.08420 0.03354 0.02812 -0.09982 0.01230 4 2PY -0.28009 0.20412 -0.11886 0.06335 0.25808 5 2PZ 0.27854 0.11095 0.00647 -0.24047 0.01513 6 3S -1.09124 -4.71578 0.52770 1.12929 -1.95211 7 3PX 0.14015 0.70179 0.16178 -0.14269 0.11797 8 3PY -0.01261 1.46006 -0.52300 0.40748 0.73459 9 3PZ 0.59194 1.69727 0.03159 -0.50744 0.52692 10 4XX 0.27093 0.51687 -0.15051 -0.09727 0.23041 11 4YY -0.13555 -0.47739 0.23533 -0.19749 -0.48553 12 4ZZ -0.18644 -0.06277 -0.02773 0.41948 0.26863 13 4XY 0.08708 -0.09018 0.27909 -0.08586 0.29945 14 4XZ -0.00826 -0.33026 -0.26126 0.31661 -0.14669 15 4YZ 0.36439 -0.17776 0.24323 -0.16840 -0.00238 16 2 C 1S -0.05188 -0.04731 -0.00864 0.00429 0.01678 17 2S 0.03295 -0.51773 0.17151 -0.01639 -0.16128 18 2PX 0.01499 0.05983 0.04534 -0.16330 0.07142 19 2PY -0.13891 0.01894 -0.08549 0.07692 0.06874 20 2PZ 0.17592 0.16448 0.09976 -0.28817 0.15728 21 3S 1.38597 3.08798 0.07226 -0.43054 0.39013 22 3PX -0.01797 -0.12322 -0.28253 -0.59588 0.20850 23 3PY -0.62420 -1.63696 0.09137 0.12777 -0.39704 24 3PZ 0.36062 0.49309 0.10240 -0.92018 0.24829 25 4XX -0.08069 -0.19311 -0.16867 0.36108 -0.24829 26 4YY -0.39030 0.18086 0.03339 -0.23648 0.09208 27 4ZZ 0.40242 0.08662 0.16558 -0.19427 0.24010 28 4XY -0.07992 0.01512 0.21464 0.31012 -0.00540 29 4XZ 0.56953 0.16793 -0.11402 0.15508 -0.26379 30 4YZ -0.18069 -0.21312 -0.01090 0.62531 -0.03750 31 3 C 1S -0.05185 0.04737 0.00868 0.00438 -0.01669 32 2S 0.03254 0.51751 -0.17145 -0.01905 0.16112 33 2PX 0.01485 -0.05987 -0.04328 -0.16411 -0.07152 34 2PY 0.13881 0.01868 -0.08472 -0.07817 0.06842 35 2PZ 0.17516 -0.16463 -0.09619 -0.28951 -0.15752 36 3S 1.38220 -3.08938 -0.06840 -0.42983 -0.39210 37 3PX -0.01725 0.12318 0.29021 -0.59270 -0.20832 38 3PY 0.62186 -1.63761 0.09229 -0.12623 -0.39756 39 3PZ 0.35985 -0.49381 -0.09153 -0.92143 -0.24770 40 4XX -0.07906 0.19301 0.16419 0.36365 0.24885 41 4YY -0.39076 -0.18033 -0.02933 -0.23720 -0.09133 42 4ZZ 0.40138 -0.08688 -0.16398 -0.19635 -0.24123 43 4XY 0.08107 0.01493 0.21863 -0.30736 -0.00529 44 4XZ 0.57001 -0.16878 0.11107 0.15667 0.26253 45 4YZ 0.18046 -0.21335 -0.00313 -0.62541 -0.03746 46 4 C 1S 0.03529 -0.09157 0.00474 -0.02786 -0.05074 47 2S 0.11371 -0.31537 0.01599 0.05857 -0.06232 48 2PX 0.08406 -0.03388 -0.02691 -0.10025 -0.01264 49 2PY 0.28105 0.20364 -0.11837 -0.06479 0.25763 50 2PZ 0.27834 -0.11129 -0.00390 -0.24052 -0.01567 51 3S -1.08075 4.71794 -0.54098 1.12316 1.95285 52 3PX 0.13862 -0.70263 -0.16000 -0.14487 -0.11832 53 3PY 0.01699 1.45928 -0.51815 -0.41382 0.73443 54 3PZ 0.58845 -1.69840 -0.02527 -0.50765 -0.52733 55 4XX 0.26973 -0.51701 0.15126 -0.09544 -0.23100 56 4YY -0.13408 0.47758 -0.23237 -0.19993 0.48609 57 4ZZ -0.18686 0.06299 0.02210 0.41941 -0.26860 58 4XY -0.08625 -0.09056 0.27840 0.08954 0.29922 59 4XZ -0.00681 0.33032 0.25708 0.32016 0.14658 60 4YZ -0.36428 -0.17727 0.24171 0.17193 -0.00192 61 5 H 1S -0.09750 0.21311 -0.07091 -0.12918 -0.03618 62 2S -0.07026 -0.54920 0.07474 0.11482 -0.11663 63 6 H 1S -0.09765 -0.21304 0.07271 -0.12827 0.03635 64 2S -0.06906 0.54921 -0.07630 0.11393 0.11649 65 7 C 1S -0.00744 0.02839 0.03044 -0.00354 -0.03090 66 2S -0.13516 -0.01233 -0.08584 -0.01280 -0.07254 67 2PX 0.09636 0.09853 -0.06073 0.04053 -0.01463 68 2PY 0.03296 0.22601 0.14243 0.01609 -0.20921 69 2PZ -0.01801 0.01286 -0.03756 0.02636 -0.03795 70 3S 0.31978 -0.80522 -0.80859 0.12696 1.06321 71 3PX 0.08990 0.28512 -0.06730 0.06440 -0.02438 72 3PY 0.00404 0.49826 0.40274 0.01975 -0.72530 73 3PZ 0.18437 0.11495 0.06427 0.03564 0.14211 74 4XX 0.01838 0.21026 0.15758 0.03173 -0.27676 75 4YY -0.00756 -0.44985 -0.31162 -0.01722 0.45860 76 4ZZ 0.02584 0.23210 0.18614 0.01207 -0.13412 77 4XY -0.06165 0.00065 -0.02803 0.03020 -0.00400 78 4XZ 0.13563 0.14490 -0.10614 0.05241 0.03563 79 4YZ -0.00062 0.02969 0.15122 0.01361 -0.14492 80 8 H 1S -0.06618 0.04620 0.13329 -0.00714 -0.12062 81 2S 0.08302 0.01400 -0.03300 -0.03169 0.22301 82 9 C 1S -0.00734 -0.02837 -0.03039 -0.00395 0.03088 83 2S -0.13363 0.01263 0.08603 -0.01170 0.07260 84 2PX 0.09595 -0.09866 0.06030 0.04143 0.01482 85 2PY -0.03289 0.22629 0.14246 -0.01426 -0.20937 86 2PZ -0.01804 -0.01262 0.03734 0.02689 0.03801 87 3S 0.31412 0.80445 0.80696 0.13846 -1.06261 88 3PX 0.09098 -0.28564 0.06676 0.06497 0.02388 89 3PY -0.00574 0.49777 0.40335 -0.01366 -0.72564 90 3PZ 0.18308 -0.11557 -0.06401 0.03434 -0.14288 91 4XX 0.01803 -0.21043 -0.15788 0.02980 0.27673 92 4YY -0.00741 0.44986 0.31157 -0.01302 -0.45828 93 4ZZ 0.02585 -0.23202 -0.18610 0.00935 0.13391 94 4XY 0.06226 0.00095 -0.02730 -0.03095 -0.00467 95 4XZ 0.13574 -0.14546 0.10571 0.05387 -0.03572 96 4YZ -0.00017 0.03024 0.15179 -0.01157 -0.14557 97 10 H 1S -0.06581 -0.04615 -0.13320 -0.00892 0.12065 98 2S 0.08278 -0.01467 0.03378 -0.03124 -0.22349 99 11 H 1S 0.21018 0.06263 0.04281 0.13723 0.01769 100 2S 0.01852 -0.30920 -0.07238 -0.07388 -0.11239 101 12 H 1S 0.20985 -0.06299 -0.04498 0.13667 -0.01796 102 2S 0.01919 0.30932 0.07327 -0.07312 0.11259 103 13 C 1S 0.02360 -0.02329 0.04986 0.03850 0.00717 104 2S -0.05272 -0.08732 -0.01989 -0.08312 -0.14512 105 2PX -0.11328 0.07851 0.00437 -0.15156 -0.07208 106 2PY 0.10389 0.01483 -0.20748 0.05476 0.03642 107 2PZ -0.09523 0.05600 -0.01467 -0.11315 -0.04025 108 3S -0.38180 1.61403 -1.00379 -0.73788 0.34812 109 3PX -0.21867 0.24544 0.00746 -0.28655 0.05624 110 3PY -0.02407 0.41273 -0.76221 0.23277 0.50742 111 3PZ -0.10860 0.33101 0.21675 -0.22724 -0.18244 112 4XX -0.08108 0.03285 0.36563 -0.11346 0.03892 113 4YY -0.02768 0.05008 -0.63635 0.13263 0.07406 114 4ZZ 0.18373 -0.10453 0.40228 0.04842 -0.03792 115 4XY 0.18013 0.06897 0.07757 0.17839 0.27689 116 4XZ -0.12821 -0.00591 0.04208 -0.28787 -0.22637 117 4YZ 0.10582 0.03942 0.12579 0.16730 0.25660 118 14 H 1S -0.07300 -0.00789 -0.07787 -0.04934 -0.10665 119 2S 0.06200 -0.05626 0.08965 -0.01718 0.04152 120 15 H 1S -0.04112 -0.10363 -0.07535 -0.00931 -0.08905 121 2S -0.03286 -0.00447 0.00847 0.00815 0.14026 122 16 C 1S 0.02367 0.02328 -0.05040 0.03779 -0.00722 123 2S -0.05127 0.08771 0.02127 -0.08355 0.14489 124 2PX -0.11293 -0.07826 -0.00232 -0.15147 0.07219 125 2PY -0.10393 0.01486 -0.20666 -0.05748 0.03664 126 2PZ -0.09534 -0.05598 0.01648 -0.11301 0.04047 127 3S -0.38715 -1.61438 1.01358 -0.72164 -0.34689 128 3PX -0.22128 -0.24526 -0.00398 -0.28554 -0.05552 129 3PY 0.02594 0.41238 -0.75928 -0.24372 0.50773 130 3PZ -0.10762 -0.33153 -0.21260 -0.22944 0.18203 131 4XX -0.08046 -0.03260 -0.36398 -0.11747 -0.03875 132 4YY -0.02769 -0.04998 0.63469 0.14066 -0.07372 133 4ZZ 0.18278 0.10403 -0.40337 0.04280 0.03740 134 4XY -0.17923 0.06908 0.08064 -0.17752 0.27722 135 4XZ -0.12854 0.00581 -0.03821 -0.28828 0.22643 136 4YZ -0.10514 0.03995 0.12674 -0.16578 0.25698 137 17 H 1S -0.07179 0.00826 0.07862 -0.04838 0.10675 138 2S 0.06249 0.05618 -0.08938 -0.01810 -0.04166 139 18 H 1S -0.04135 0.10364 0.07552 -0.00858 0.08909 140 2S -0.03381 0.00440 -0.00873 0.00806 -0.14017 141 19 O 1S 0.01674 0.03419 0.00349 0.00525 -0.01772 142 2S 0.31774 0.21007 -0.07600 0.00081 -0.19136 143 2PX -0.00728 0.04126 0.03329 0.01530 -0.02101 144 2PY -0.03191 0.02019 0.00968 -0.00914 -0.00162 145 2PZ 0.00069 -0.00690 0.01981 -0.00420 -0.01405 146 3S -1.01907 -0.86745 0.11847 -0.07131 0.54200 147 3PX 0.11640 -0.07685 -0.13856 0.05605 0.14032 148 3PY 0.40871 0.29886 -0.02470 0.02432 -0.24715 149 3PZ -0.01795 -0.01583 -0.10476 0.08754 0.09964 150 4XX 0.05871 0.05377 0.03436 -0.01323 -0.09943 151 4YY -0.16250 -0.14783 -0.03508 0.03552 0.15103 152 4ZZ 0.18019 0.22758 0.01156 0.00517 -0.08046 153 4XY -0.03916 0.06186 0.05180 -0.07633 -0.11440 154 4XZ -0.03372 -0.15810 0.06390 -0.04812 0.11865 155 4YZ 0.04102 0.05199 0.02837 -0.03149 -0.09229 156 20 O 1S 0.01670 -0.03426 -0.00356 0.00524 0.01774 157 2S 0.31744 -0.21184 0.07667 0.00174 0.19099 158 2PX -0.00729 -0.04126 -0.03354 0.01494 0.02101 159 2PY 0.03192 0.02000 0.00969 0.00931 -0.00178 160 2PZ 0.00073 0.00680 -0.01967 -0.00445 0.01400 161 3S -1.01764 0.87295 -0.11917 -0.07284 -0.54123 162 3PX 0.11581 0.07662 0.13811 0.05763 -0.14021 163 3PY -0.40833 0.30126 -0.02538 -0.02505 -0.24626 164 3PZ -0.01846 0.01664 0.10336 0.08894 -0.09950 165 4XX 0.05857 -0.05423 -0.03403 -0.01348 0.09886 166 4YY -0.16254 0.14858 0.03404 0.03586 -0.14996 167 4ZZ 0.18016 -0.22818 -0.01135 0.00508 0.08012 168 4XY 0.03910 0.06166 0.05111 0.07705 -0.11448 169 4XZ -0.03327 0.15824 -0.06310 -0.04918 -0.11936 170 4YZ -0.04127 0.05261 0.02801 0.03187 -0.09249 171 21 C 1S -0.02820 0.00009 -0.00006 0.00510 0.00002 172 2S 0.02151 -0.00010 -0.00016 0.04205 -0.00007 173 2PX -0.10622 0.00033 -0.00012 0.00353 0.00004 174 2PY 0.00019 0.23745 0.02866 0.00009 -0.26350 175 2PZ -0.12244 0.00044 -0.00021 0.01812 0.00000 176 3S 0.82294 -0.00243 0.00153 -0.14157 -0.00058 177 3PX -0.39898 0.00136 -0.00104 0.09485 0.00041 178 3PY 0.00020 0.38394 0.07615 0.00045 -0.32365 179 3PZ -0.13757 0.00048 0.00012 -0.03407 -0.00001 180 4XX 0.03495 -0.00014 -0.00009 0.02742 -0.00011 181 4YY -0.06655 0.00042 0.00011 -0.03734 0.00010 182 4ZZ 0.00614 -0.00015 0.00009 -0.02052 0.00004 183 4XY -0.00026 -0.28756 -0.03967 -0.00022 0.29466 184 4XZ 0.21438 -0.00070 0.00030 -0.01652 -0.00008 185 4YZ -0.00008 -0.31460 -0.05473 -0.00031 0.25030 186 22 H 1S 0.00960 -0.00005 0.00013 -0.01943 0.00002 187 2S 0.02436 -0.00014 0.00022 -0.02394 -0.00013 188 23 H 1S -0.05745 0.00023 -0.00029 0.03388 0.00012 189 2S -0.07444 0.00009 -0.00015 0.03110 -0.00005 171 172 173 174 175 V V V V V Eigenvalues -- 2.73514 2.75550 2.83977 2.85335 2.86959 1 1 C 1S -0.00384 -0.04717 0.01113 0.00238 -0.00767 2 2S -0.06155 -0.33388 0.07605 -0.17634 0.05094 3 2PX -0.00354 -0.02718 0.00421 0.03759 0.01418 4 2PY 0.02596 0.12741 -0.02847 -0.01482 -0.00384 5 2PZ -0.01292 -0.13720 0.01827 0.12002 -0.01960 6 3S 0.13157 3.80525 -0.53943 -1.22056 0.09143 7 3PX -0.00264 -0.82230 0.06845 0.34883 -0.03082 8 3PY -0.01102 -0.73681 0.16494 -0.06282 0.07486 9 3PZ -0.06689 -1.92246 0.28356 0.62699 -0.05188 10 4XX -0.01247 -0.19186 0.01817 0.08936 -0.02470 11 4YY 0.01166 -0.18542 0.04497 -0.03320 -0.04335 12 4ZZ 0.02158 0.37526 -0.05669 -0.03436 0.02860 13 4XY -0.01872 0.18331 0.03780 -0.11858 -0.01447 14 4XZ -0.02494 0.15606 -0.02281 -0.08023 -0.00275 15 4YZ -0.02698 0.03404 0.00731 0.00916 -0.02895 16 2 C 1S -0.00340 0.08032 0.00167 -0.05323 -0.00947 17 2S -0.05425 0.88592 -0.07932 -0.90343 -0.07696 18 2PX -0.00504 0.07536 -0.01097 0.03425 0.00016 19 2PY 0.00899 -0.00323 0.00648 0.08639 0.01471 20 2PZ -0.01737 -0.11315 0.06096 0.02167 -0.02430 21 3S 0.12262 -4.65082 0.32073 2.78123 0.32285 22 3PX -0.01402 0.39289 -0.07756 0.38077 -0.10281 23 3PY 0.00217 2.15451 -0.19061 -1.32030 -0.12462 24 3PZ -0.12204 -0.18106 -0.00096 0.23407 -0.25010 25 4XX 0.02240 -0.05511 -0.03749 0.14037 0.04452 26 4YY 0.01964 -0.16898 0.03757 0.04577 -0.02525 27 4ZZ -0.02503 -0.00328 0.06231 0.05553 -0.01544 28 4XY 0.03686 -0.15452 0.03380 -0.16468 0.05526 29 4XZ -0.02318 -0.41425 0.02564 0.02838 0.01780 30 4YZ 0.01699 0.16438 -0.04059 -0.08190 0.06337 31 3 C 1S -0.00378 -0.08031 -0.00165 0.05325 -0.00920 32 2S -0.05768 -0.88597 0.07920 0.90383 -0.07181 33 2PX -0.00543 -0.07533 0.01090 -0.03430 0.00028 34 2PY -0.00890 -0.00319 0.00641 0.08655 -0.01432 35 2PZ -0.01699 0.11318 -0.06100 -0.02159 -0.02460 36 3S 0.14240 4.65134 -0.32112 -2.78200 0.30449 37 3PX -0.01658 -0.39401 0.07758 -0.38020 -0.10341 38 3PY 0.00696 2.15437 -0.19093 -1.32082 0.11580 39 3PZ -0.12187 0.18105 0.00043 -0.23251 -0.25090 40 4XX 0.02272 0.05526 0.03757 -0.14053 0.04406 41 4YY 0.02022 0.16924 -0.03752 -0.04597 -0.02602 42 4ZZ -0.02516 0.00296 -0.06243 -0.05515 -0.01588 43 4XY -0.03769 -0.15463 0.03379 -0.16458 -0.05536 44 4XZ -0.02120 0.41425 -0.02588 -0.02806 0.01713 45 4YZ -0.01632 0.16468 -0.04082 -0.08148 -0.06383 46 4 C 1S -0.00370 0.04718 -0.01113 -0.00235 -0.00776 47 2S -0.06034 0.33437 -0.07594 0.17558 0.05128 48 2PX -0.00343 0.02736 -0.00428 -0.03769 0.01402 49 2PY -0.02498 0.12748 -0.02855 -0.01478 0.00368 50 2PZ -0.01233 0.13715 -0.01841 -0.11974 -0.02024 51 3S 0.11802 -3.80619 0.53999 1.22061 0.10191 52 3PX 0.00110 0.82270 -0.06869 -0.34843 -0.03361 53 3PY 0.00858 -0.73588 0.16463 -0.06277 -0.07375 54 3PZ -0.05914 1.92260 -0.28376 -0.62687 -0.05750 55 4XX -0.01204 0.19155 -0.01826 -0.08902 -0.02533 56 4YY 0.01326 0.18555 -0.04493 0.03327 -0.04341 57 4ZZ 0.01963 -0.37530 0.05679 0.03426 0.02907 58 4XY 0.01970 0.18321 0.03784 -0.11873 0.01395 59 4XZ -0.02563 -0.15630 0.02298 0.08004 -0.00226 60 4YZ 0.02696 0.03393 0.00746 0.00891 0.02893 61 5 H 1S 0.02335 -0.10238 0.00276 0.03393 0.00224 62 2S -0.00825 0.49593 -0.08159 -0.12672 0.02597 63 6 H 1S 0.02372 0.10251 -0.00281 -0.03399 0.00212 64 2S -0.01043 -0.49568 0.08162 0.12652 0.02736 65 7 C 1S 0.03034 0.01233 -0.04029 0.11352 0.03995 66 2S -0.05132 0.01300 -0.14347 0.92997 -0.15404 67 2PX -0.24529 -0.08811 -0.00967 -0.24654 -0.34748 68 2PY -0.16223 0.18033 -0.28848 0.14104 -0.10548 69 2PZ -0.12038 0.03939 -0.05544 0.01670 -0.20702 70 3S -0.68211 -0.46355 1.87837 -6.26138 -1.14818 71 3PX -0.20697 -0.08318 0.24559 -0.79914 -0.47251 72 3PY -0.18226 0.61066 -0.88629 2.33580 -0.35301 73 3PZ -0.19744 0.08189 0.46245 -2.16561 -0.37399 74 4XX -0.04134 0.25463 -0.24340 0.00622 -0.26457 75 4YY -0.04402 -0.45776 0.58682 -0.29063 0.21223 76 4ZZ 0.11690 0.10456 -0.27795 0.08948 0.00443 77 4XY -0.23988 0.01312 0.46130 0.16823 -0.17564 78 4XZ -0.18077 -0.14818 0.01730 -0.35215 -0.40201 79 4YZ -0.14892 0.15693 0.38938 0.44532 -0.12316 80 8 H 1S -0.00011 0.14513 0.20829 0.31623 0.03338 81 2S 0.07314 -0.23113 0.08950 -0.78273 0.04656 82 9 C 1S 0.03031 -0.01244 0.04026 -0.11364 0.03963 83 2S -0.05160 -0.01273 0.14362 -0.92966 -0.15716 84 2PX -0.24489 0.08873 0.00982 0.24772 -0.34714 85 2PY 0.16312 0.17958 -0.28858 0.14056 0.10590 86 2PZ -0.12039 -0.03900 0.05538 -0.01594 -0.20704 87 3S -0.68069 0.46525 -1.87761 6.26544 -1.13018 88 3PX -0.20706 0.08439 -0.24558 0.80200 -0.47000 89 3PY 0.18440 0.61090 -0.88606 2.33249 0.35970 90 3PZ -0.19796 -0.08039 -0.46273 2.16838 -0.36668 91 4XX -0.04218 -0.25463 0.24398 -0.00528 -0.26408 92 4YY -0.04270 0.45793 -0.58784 0.28937 0.21181 93 4ZZ 0.11686 -0.10511 0.27847 -0.08887 0.00477 94 4XY 0.23992 0.01243 0.46106 0.16765 0.17738 95 4XZ -0.17992 0.14880 -0.01635 0.35394 -0.40120 96 4YZ 0.14916 0.15686 0.38860 0.44516 0.12514 97 10 H 1S -0.00062 -0.14497 -0.20844 -0.31676 0.03254 98 2S 0.07368 0.23142 -0.08949 0.78271 0.04871 99 11 H 1S -0.03822 -0.11007 0.01650 0.03234 -0.00147 100 2S 0.02179 0.51351 -0.09195 -0.21591 0.03491 101 12 H 1S -0.03781 0.10987 -0.01653 -0.03222 -0.00188 102 2S 0.01954 -0.51357 0.09182 0.21566 0.03674 103 13 C 1S 0.00464 0.04131 -0.00246 -0.02728 0.01270 104 2S 0.04439 0.28760 0.00086 -0.15220 0.08599 105 2PX 0.00226 -0.15500 0.02040 0.07658 -0.00733 106 2PY 0.00326 0.13803 -0.01690 0.03678 0.03033 107 2PZ -0.00209 -0.13655 0.00730 0.02579 -0.02294 108 3S -0.15146 -2.60666 0.15876 1.65060 -0.36587 109 3PX -0.08984 -0.94482 0.03285 0.10508 -0.22273 110 3PY 0.02662 0.00420 -0.05203 0.51379 0.03135 111 3PZ -0.03004 -0.67382 0.05223 0.30841 -0.05711 112 4XX -0.00506 -0.22021 0.05846 -0.06473 -0.03618 113 4YY 0.01490 0.38248 -0.06771 0.12468 0.02582 114 4ZZ -0.01431 -0.15571 -0.01094 -0.06283 0.01061 115 4XY 0.00913 0.08385 0.01221 0.00064 0.02821 116 4XZ -0.02383 -0.25808 -0.01075 -0.03207 -0.04821 117 4YZ -0.00745 0.09478 0.00409 0.03260 0.00388 118 14 H 1S 0.03315 0.14193 0.00254 -0.03234 0.03955 119 2S -0.03596 0.01444 -0.02353 -0.01037 -0.03321 120 15 H 1S -0.00462 0.09206 -0.03585 -0.08328 -0.00128 121 2S -0.00652 0.00361 -0.00529 -0.12894 -0.04146 122 16 C 1S 0.00445 -0.04132 0.00245 0.02723 0.01291 123 2S 0.04276 -0.28743 -0.00095 0.15243 0.08758 124 2PX 0.00300 0.15493 -0.02041 -0.07644 -0.00768 125 2PY -0.00258 0.13806 -0.01685 0.03671 -0.03044 126 2PZ -0.00141 0.13645 -0.00729 -0.02584 -0.02324 127 3S -0.13899 2.60620 -0.15880 -1.64961 -0.37819 128 3PX -0.08540 0.94430 -0.03278 -0.10435 -0.22622 129 3PY -0.02611 0.00455 -0.05226 0.51375 -0.02863 130 3PZ -0.02709 0.67450 -0.05210 -0.30889 -0.05950 131 4XX -0.00400 0.21969 -0.05846 0.06480 -0.03626 132 4YY 0.01304 -0.38244 0.06774 -0.12488 0.02599 133 4ZZ -0.01339 0.15609 0.01093 0.06265 0.01046 134 4XY -0.00857 0.08394 0.01225 0.00047 -0.02811 135 4XZ -0.02235 0.25804 0.01074 0.03201 -0.04854 136 4YZ 0.00801 0.09542 0.00403 0.03299 -0.00371 137 17 H 1S 0.03247 -0.14208 -0.00254 0.03236 0.04032 138 2S -0.03641 -0.01406 0.02360 0.01033 -0.03354 139 18 H 1S -0.00499 -0.09194 0.03589 0.08308 -0.00088 140 2S -0.00668 -0.00372 0.00531 0.12900 -0.04157 141 19 O 1S -0.05280 0.01163 0.03958 -0.02080 -0.00728 142 2S -0.47197 0.20428 0.29934 -0.88320 -0.09153 143 2PX -0.00561 0.01340 0.02568 0.05134 0.06069 144 2PY -0.05160 0.01101 0.01323 0.05747 -0.05707 145 2PZ 0.00013 0.02574 0.02153 0.00525 0.04161 146 3S 1.73566 -0.58754 -1.25333 2.88456 0.32399 147 3PX -0.18148 -0.12605 -0.01421 -0.70529 -1.16849 148 3PY -0.37577 0.21560 0.35842 -0.98818 0.34260 149 3PZ -0.04175 -0.16818 -0.10858 -0.10275 -0.79042 150 4XX 0.24445 0.10088 -0.08374 0.02728 0.35615 151 4YY -0.40957 -0.14906 0.08192 0.28427 -0.33279 152 4ZZ -0.07514 0.03504 0.17900 -0.23031 0.00730 153 4XY -0.18848 0.17470 0.41437 0.10458 0.65153 154 4XZ 0.58788 -0.05854 -0.23003 0.13439 0.23680 155 4YZ -0.19230 0.13156 0.28721 -0.11633 0.45813 156 20 O 1S -0.05283 -0.01139 -0.03960 0.02085 -0.00726 157 2S -0.47267 -0.20133 -0.29929 0.88355 -0.08887 158 2PX -0.00564 -0.01334 -0.02577 -0.05145 0.06052 159 2PY 0.05163 0.01095 0.01324 0.05738 0.05720 160 2PZ 0.00010 -0.02562 -0.02157 -0.00540 0.04162 161 3S 1.73774 0.57755 1.25345 -2.88601 0.31564 162 3PX -0.18109 0.12577 0.01539 0.70858 -1.16692 163 3PY 0.37657 0.21211 0.35862 -0.98771 -0.34449 164 3PZ -0.04101 0.16733 0.10963 0.10468 -0.79069 165 4XX 0.24417 -0.10125 0.08380 -0.02824 0.35604 166 4YY -0.40944 0.14967 -0.08261 -0.28325 -0.33304 167 4ZZ -0.07489 -0.03428 -0.17858 0.23034 0.00708 168 4XY 0.18812 0.17307 0.41485 0.10670 -0.65180 169 4XZ 0.58823 0.05635 0.23045 -0.13520 0.23607 170 4YZ 0.19204 0.13016 0.28772 -0.11533 -0.45895 171 21 C 1S 0.05041 -0.00021 0.00004 0.00013 -0.08260 172 2S -0.06202 0.00034 0.00000 -0.00002 0.15469 173 2PX 0.15244 -0.00059 0.00018 0.00028 -0.27031 174 2PY 0.00029 0.28395 0.45933 -0.47037 -0.00059 175 2PZ 0.14945 -0.00055 0.00031 0.00017 -0.25174 176 3S -1.25082 0.00508 -0.00106 -0.00334 1.98906 177 3PX 0.18395 -0.00128 0.00028 0.00088 -0.40563 178 3PY 0.00041 0.33170 0.43675 -0.27079 -0.00030 179 3PZ 0.10878 -0.00035 0.00030 0.00026 -0.33463 180 4XX 0.43616 -0.00131 0.00014 0.00055 -0.28397 181 4YY -0.76217 0.00224 -0.00002 -0.00111 0.46051 182 4ZZ 0.41402 -0.00124 -0.00010 0.00057 -0.25601 183 4XY -0.00075 -0.31268 -0.30483 0.45040 0.00089 184 4XZ 0.02232 0.00014 -0.00023 -0.00003 0.18883 185 4YZ -0.00093 -0.23904 -0.37347 0.27638 0.00080 186 22 H 1S -0.08212 0.00026 -0.00002 -0.00002 0.00115 187 2S 0.18915 -0.00039 0.00008 0.00010 -0.13784 188 23 H 1S -0.07393 -0.00004 0.00002 0.00016 -0.04686 189 2S 0.21983 -0.00064 0.00010 0.00028 -0.13566 176 177 178 179 180 V V V V V Eigenvalues -- 2.93931 3.12532 3.13300 4.01598 4.11848 1 1 C 1S -0.00506 0.01738 0.05131 0.02069 -0.05323 2 2S -0.01821 -0.18458 -0.03316 -0.19725 0.53991 3 2PX -0.08168 0.01304 0.00564 0.00670 0.05300 4 2PY 0.40683 0.03914 0.06028 0.02941 0.05020 5 2PZ -0.23159 0.07113 0.07855 -0.00273 0.05139 6 3S 0.30590 -1.14092 -1.66995 -0.05289 -1.17543 7 3PX -0.24323 0.32872 0.33042 0.05196 0.18383 8 3PY 1.30891 0.31572 0.40886 -0.02460 0.35251 9 3PZ -0.99176 0.47529 0.72873 0.01601 0.61405 10 4XX 0.02867 0.14915 0.29055 0.09793 -0.18939 11 4YY -0.64786 -0.16723 -0.33179 0.09621 -0.38737 12 4ZZ 0.59849 0.11339 0.11885 0.09024 -0.31390 13 4XY -0.17237 0.01013 0.21344 -0.01655 0.01127 14 4XZ 0.24740 0.00185 0.06946 -0.03136 -0.05294 15 4YZ -0.34419 0.21781 0.67720 -0.00210 0.03140 16 2 C 1S 0.00602 -0.04533 -0.03689 -0.01054 -0.01854 17 2S -0.11945 -0.49833 0.18586 -0.10351 -0.51459 18 2PX -0.15151 -0.00401 0.02837 0.01311 0.02053 19 2PY 0.12274 0.03563 -0.08274 0.01723 0.00726 20 2PZ -0.30074 0.03055 0.19960 -0.00833 0.05425 21 3S -0.65553 2.17025 1.09716 0.41884 1.80428 22 3PX -0.67604 -0.03462 -0.23956 -0.10945 -0.01463 23 3PY 0.18690 -1.05973 -0.45965 -0.20872 -1.03352 24 3PZ -1.25678 -0.10158 0.18388 -0.15737 -0.05292 25 4XX 0.22904 0.13310 -0.02582 0.03061 0.14809 26 4YY -0.05629 -0.13557 -0.46186 -0.01616 0.08966 27 4ZZ -0.23716 0.13915 0.36439 0.01325 0.13852 28 4XY 0.28306 -0.00939 -0.00684 0.01887 -0.01948 29 4XZ 0.01312 0.17013 0.39875 0.00706 0.08652 30 4YZ 0.53990 0.02840 0.00132 0.03828 -0.01439 31 3 C 1S -0.00601 0.04533 0.03686 -0.01063 0.01884 32 2S 0.11953 0.49867 -0.18613 -0.10353 0.51216 33 2PX 0.15155 0.00397 -0.02836 0.01329 -0.02047 34 2PY 0.12287 0.03565 -0.08280 -0.01732 0.00712 35 2PZ 0.30075 -0.03059 -0.19951 -0.00833 -0.05430 36 3S 0.65493 -2.17084 -1.09636 0.42072 -1.80394 37 3PX 0.67673 0.03551 0.23949 -0.11068 0.01603 38 3PY 0.18723 -1.05946 -0.45941 0.21003 -1.03267 39 3PZ 1.25596 0.10307 -0.18444 -0.15780 0.05458 40 4XX -0.22929 -0.13324 0.02537 0.03059 -0.14685 41 4YY 0.05672 0.13548 0.46195 -0.01647 -0.08832 42 4ZZ 0.23702 -0.13907 -0.36399 0.01308 -0.13731 43 4XY 0.28325 -0.00945 -0.00719 -0.01887 -0.01922 44 4XZ -0.01317 -0.17001 -0.39892 0.00711 -0.08669 45 4YZ 0.53977 0.02843 0.00101 -0.03835 -0.01421 46 4 C 1S 0.00505 -0.01738 -0.05129 0.02064 0.05344 47 2S 0.01824 0.18445 0.03321 -0.19737 -0.54174 48 2PX 0.08156 -0.01311 -0.00569 0.00670 -0.05292 49 2PY 0.40695 0.03916 0.06031 -0.02942 0.05007 50 2PZ 0.23148 -0.07103 -0.07851 -0.00276 -0.05114 51 3S -0.30539 1.14028 1.66996 -0.05248 1.17368 52 3PX 0.24270 -0.32872 -0.33081 0.05281 -0.18404 53 3PY 1.30903 0.31581 0.40835 0.02438 0.35318 54 3PZ 0.99134 -0.47517 -0.72865 0.01634 -0.61402 55 4XX -0.02863 -0.14907 -0.29071 0.09780 0.19038 56 4YY 0.64755 0.16731 0.33225 0.09612 0.38823 57 4ZZ -0.59830 -0.11356 -0.11912 0.09020 0.31457 58 4XY -0.17287 0.00999 0.21317 0.01658 0.01124 59 4XZ -0.24730 -0.00212 -0.06979 -0.03143 0.05276 60 4YZ -0.34462 0.21763 0.67703 0.00202 0.03130 61 5 H 1S -0.00894 -0.10704 -0.29246 -0.00287 0.03470 62 2S 0.03765 -0.10831 -0.04208 0.01716 -0.19370 63 6 H 1S 0.00889 0.10710 0.29246 -0.00306 -0.03463 64 2S -0.03768 0.10827 0.04203 0.01692 0.19406 65 7 C 1S 0.00289 0.06926 -0.01957 -0.01855 -0.07690 66 2S 0.04281 0.26005 -0.14903 0.32904 0.99220 67 2PX 0.00001 -0.36340 0.15233 -0.05855 -0.15794 68 2PY 0.02687 -0.22947 0.07340 -0.05882 0.10142 69 2PZ 0.01858 -0.15078 0.03030 -0.00459 -0.03980 70 3S -0.08828 -3.36676 1.07432 -0.98922 -3.19081 71 3PX 0.14296 -1.18705 0.44508 -0.40981 -1.44428 72 3PY 0.02856 0.47550 -0.06594 -0.11109 0.70310 73 3PZ 0.00507 -1.59979 0.62509 -0.36529 -1.62375 74 4XX 0.01014 -0.37839 0.13207 -0.09762 -0.51173 75 4YY -0.04030 0.29157 -0.09323 -0.10222 -0.56062 76 4ZZ 0.02496 0.06359 0.01681 -0.07293 -0.39898 77 4XY 0.08198 -0.40134 0.15495 0.08054 0.00854 78 4XZ 0.01235 -0.41423 0.16447 -0.07075 -0.14487 79 4YZ 0.09613 -0.30455 0.09626 0.04935 0.02579 80 8 H 1S 0.06820 -0.17331 0.04237 0.09851 0.05476 81 2S -0.04705 -0.22289 0.11393 -0.03132 -0.50259 82 9 C 1S -0.00290 -0.06921 0.01955 -0.01863 0.07762 83 2S -0.04290 -0.26058 0.14917 0.33056 -0.99601 84 2PX 0.00011 0.36337 -0.15228 -0.05880 0.15801 85 2PY 0.02687 -0.22975 0.07354 0.05864 0.10122 86 2PZ -0.01851 0.15056 -0.03023 -0.00455 0.04009 87 3S 0.08879 3.36684 -1.07440 -0.99610 3.18643 88 3PX -0.14294 1.18691 -0.44523 -0.41248 1.44335 89 3PY 0.02830 0.47369 -0.06543 0.10923 0.70162 90 3PZ -0.00503 1.59967 -0.62517 -0.36815 1.62264 91 4XX -0.01010 0.37811 -0.13203 -0.09830 0.51448 92 4YY 0.04018 -0.29061 0.09292 -0.10304 0.56306 93 4ZZ -0.02479 -0.06379 -0.01670 -0.07343 0.40169 94 4XY 0.08199 -0.40197 0.15521 -0.08063 0.00817 95 4XZ -0.01214 0.41353 -0.16429 -0.07114 0.14471 96 4YZ 0.09615 -0.30482 0.09638 -0.04954 0.02582 97 10 H 1S -0.06836 0.17313 -0.04237 0.09874 -0.05493 98 2S 0.04688 0.22275 -0.11404 -0.03263 0.50299 99 11 H 1S -0.02372 -0.05933 -0.21098 0.00437 -0.00820 100 2S 0.05567 -0.18383 0.03056 0.07264 -0.25007 101 12 H 1S 0.02369 0.05946 0.21086 0.00414 0.00799 102 2S -0.05568 0.18398 -0.03057 0.07232 0.25076 103 13 C 1S -0.00088 -0.03666 -0.02751 -0.02742 0.00542 104 2S 0.01453 -0.25633 0.06037 0.30936 -0.52563 105 2PX 0.08838 0.05579 0.08965 -0.00696 0.01762 106 2PY -0.13238 -0.02767 -0.04804 0.02596 0.00443 107 2PZ 0.07899 0.06391 0.05656 -0.01791 0.05329 108 3S 0.18121 1.84303 0.68090 -0.24076 1.54017 109 3PX 0.52497 0.63546 0.08395 -0.19673 0.68777 110 3PY -0.73807 0.34496 0.00680 0.02262 0.42052 111 3PZ 0.18565 0.23442 0.14155 -0.07450 0.16073 112 4XX 0.23689 0.04163 0.04203 -0.16977 0.17654 113 4YY -0.36505 -0.00433 0.02368 -0.11407 0.17839 114 4ZZ 0.14114 -0.01650 -0.17394 -0.14362 0.15539 115 4XY -0.08618 -0.08500 -0.24888 0.01409 -0.00078 116 4XZ 0.21636 0.08035 0.07103 -0.03062 0.06029 117 4YZ -0.08409 -0.04827 -0.17612 -0.00358 -0.00082 118 14 H 1S -0.02510 -0.10479 0.07702 0.04947 -0.12500 119 2S -0.03105 0.01889 -0.11815 -0.06087 0.04524 120 15 H 1S 0.01088 -0.02435 -0.00673 0.01533 -0.03022 121 2S 0.02655 0.03967 -0.04695 -0.05946 0.15234 122 16 C 1S 0.00088 0.03666 0.02753 -0.02740 -0.00473 123 2S -0.01450 0.25598 -0.06020 0.30876 0.52126 124 2PX -0.08830 -0.05575 -0.08957 -0.00679 -0.01758 125 2PY -0.13241 -0.02766 -0.04814 -0.02601 0.00450 126 2PZ -0.07895 -0.06383 -0.05667 -0.01785 -0.05314 127 3S -0.18125 -1.84182 -0.68159 -0.23855 -1.54142 128 3PX -0.52515 -0.63470 -0.08416 -0.19656 -0.68704 129 3PY -0.73820 0.34518 0.00662 -0.02244 0.42080 130 3PZ -0.18485 -0.23551 -0.14166 -0.07392 -0.16218 131 4XX -0.23658 -0.04133 -0.04195 -0.16947 -0.17361 132 4YY 0.36495 0.00435 -0.02386 -0.11389 -0.17596 133 4ZZ -0.14136 0.01640 0.17401 -0.14345 -0.15279 134 4XY -0.08606 -0.08517 -0.24889 -0.01408 -0.00099 135 4XZ -0.21631 -0.08037 -0.07109 -0.03059 -0.06039 136 4YZ -0.08476 -0.04828 -0.17594 0.00358 -0.00075 137 17 H 1S 0.02521 0.10473 -0.07684 0.04950 0.12475 138 2S 0.03125 -0.01940 0.11820 -0.06106 -0.04545 139 18 H 1S -0.01090 0.02418 0.00670 0.01514 0.02984 140 2S -0.02659 -0.03944 0.04691 -0.05979 -0.15131 141 19 O 1S 0.00443 0.00920 0.00188 -0.38911 -0.39129 142 2S -0.02107 -0.49443 0.16050 -0.42999 -0.61619 143 2PX 0.02097 0.00792 0.00028 0.05882 0.07227 144 2PY -0.00401 -0.03184 0.01298 0.13631 0.16023 145 2PZ 0.00726 0.00347 -0.00626 0.01880 0.01298 146 3S -0.02736 1.64249 -0.61451 4.79511 5.38907 147 3PX 0.02506 -1.40625 0.51541 -0.23150 -0.97217 148 3PY -0.01055 -0.08572 0.01459 -0.99169 -0.85626 149 3PZ 0.04653 -0.82491 0.31631 -0.03304 -0.42866 150 4XX -0.02240 0.53918 -0.18576 -1.22640 -1.10522 151 4YY 0.06294 -0.28940 0.12003 -1.14481 -1.23384 152 4ZZ -0.01084 0.09778 -0.01025 -1.33119 -1.34890 153 4XY -0.02575 0.42938 -0.15316 -0.05141 0.16973 154 4XZ -0.03084 0.33204 -0.12427 0.10149 0.23761 155 4YZ -0.01530 0.31184 -0.10852 -0.08764 0.07249 156 20 O 1S -0.00444 -0.00917 -0.00191 -0.38995 0.39045 157 2S 0.02122 0.49426 -0.16049 -0.43106 0.61508 158 2PX -0.02103 -0.00784 -0.00033 0.05891 -0.07189 159 2PY -0.00404 -0.03182 0.01295 -0.13668 0.15999 160 2PZ -0.00726 -0.00346 0.00627 0.01871 -0.01268 161 3S 0.02712 -1.64256 0.61494 4.80593 -5.37830 162 3PX -0.02467 1.40574 -0.51531 -0.23275 0.97109 163 3PY -0.01035 -0.08710 0.01527 0.99356 -0.85494 164 3PZ -0.04646 0.82448 -0.31629 -0.03284 0.42775 165 4XX 0.02221 -0.53873 0.18555 -1.22883 1.10250 166 4YY -0.06280 0.28866 -0.11983 -1.14756 1.23126 167 4ZZ 0.01078 -0.09718 0.00995 -1.33398 1.34605 168 4XY -0.02575 0.42981 -0.15341 0.05107 0.17031 169 4XZ 0.03077 -0.33145 0.12409 0.10195 -0.23742 170 4YZ -0.01533 0.31215 -0.10869 0.08764 0.07281 171 21 C 1S 0.00000 -0.00001 0.00000 -0.13145 -0.00037 172 2S -0.00008 0.00002 0.00000 1.11662 0.00229 173 2PX 0.00003 0.00000 0.00001 0.15417 0.00018 174 2PY -0.02638 0.25711 -0.09750 -0.00002 -0.07445 175 2PZ 0.00001 0.00007 -0.00002 0.11643 0.00012 176 3S -0.00009 0.00038 -0.00022 -1.95638 -0.00074 177 3PX -0.00006 0.00009 -0.00008 0.64037 0.00051 178 3PY -0.03698 0.69796 -0.26983 0.00013 -0.34611 179 3PZ 0.00011 0.00020 -0.00010 0.59646 0.00037 180 4XX 0.00002 -0.00013 0.00003 -0.63989 -0.00150 181 4YY -0.00004 0.00037 -0.00010 -0.47650 -0.00126 182 4ZZ 0.00006 -0.00022 0.00006 -0.63103 -0.00157 183 4XY 0.04634 -0.30692 0.12010 0.00010 -0.03933 184 4XZ 0.00000 -0.00016 0.00008 -0.05110 -0.00004 185 4YZ 0.03296 -0.25647 0.09344 0.00016 -0.08663 186 22 H 1S 0.00002 -0.00002 0.00003 0.23502 0.00029 187 2S 0.00004 -0.00004 0.00004 -0.01744 -0.00028 188 23 H 1S -0.00004 -0.00001 -0.00001 0.25153 0.00033 189 2S -0.00005 0.00001 0.00009 -0.09890 -0.00039 181 182 183 184 185 V V V V V Eigenvalues -- 4.15139 4.24723 4.28720 4.39003 4.42131 1 1 C 1S -0.14952 -0.22547 -0.06639 -0.21676 0.21549 2 2S 1.05680 1.24639 0.40986 1.06968 -1.27640 3 2PX -0.03301 0.01977 -0.00667 -0.01992 0.02546 4 2PY -0.04185 -0.04988 -0.02373 -0.01027 -0.15452 5 2PZ -0.02752 0.11117 0.03631 0.08008 -0.04611 6 3S 0.28174 0.94415 -0.00552 0.91984 -0.43716 7 3PX 0.07532 -0.01566 0.02505 0.04095 -0.26537 8 3PY 0.07069 0.03709 -0.07077 -0.00342 0.15781 9 3PZ 0.10438 -0.21804 0.02103 -0.22249 -0.34857 10 4XX -0.58787 -0.86463 -0.25489 -0.81927 0.82776 11 4YY -0.55704 -0.76567 -0.24962 -0.71432 1.02104 12 4ZZ -0.58628 -0.91590 -0.26996 -0.79758 0.81136 13 4XY -0.00638 0.02536 -0.01557 -0.01232 0.02973 14 4XZ 0.00223 -0.01759 -0.03313 -0.04286 -0.00587 15 4YZ -0.01415 0.03729 0.00959 -0.00786 -0.01494 16 2 C 1S -0.13161 0.06519 -0.01382 -0.03785 0.20280 17 2S 0.80333 -0.29475 -0.04798 0.11517 -0.64547 18 2PX -0.03256 0.05429 -0.02681 0.02702 0.02766 19 2PY -0.02982 -0.03548 -0.02009 -0.02085 -0.06124 20 2PZ 0.03100 0.12012 -0.00139 0.06026 -0.08326 21 3S 0.31835 -0.47160 0.05099 0.06342 -1.50507 22 3PX -0.01447 -0.20121 0.22742 -0.00152 -0.00044 23 3PY -0.02457 0.04195 -0.04056 0.02419 0.68830 24 3PZ -0.01883 -0.16858 0.15806 -0.21320 -0.08848 25 4XX -0.44704 0.17052 0.03448 -0.08563 0.65417 26 4YY -0.53448 0.26263 -0.03550 -0.13641 0.62786 27 4ZZ -0.42952 0.30983 0.03251 -0.02761 0.54866 28 4XY 0.03658 -0.04855 -0.01397 -0.03275 -0.01156 29 4XZ 0.06515 0.00880 0.03515 -0.01383 -0.11701 30 4YZ 0.01192 -0.10421 -0.00441 -0.03506 0.03345 31 3 C 1S -0.13146 0.06499 -0.01383 -0.03778 -0.20362 32 2S 0.80499 -0.29436 -0.04899 0.11425 0.64994 33 2PX -0.03258 0.05436 -0.02695 0.02695 -0.02762 34 2PY 0.02986 0.03551 0.02011 0.02080 -0.06148 35 2PZ 0.03080 0.12018 -0.00131 0.05996 0.08321 36 3S 0.31079 -0.46874 0.05353 0.06541 1.51010 37 3PX -0.01457 -0.20131 0.22750 -0.00208 0.00048 38 3PY 0.02032 -0.04088 0.04213 -0.02282 0.68906 39 3PZ -0.01859 -0.16809 0.15774 -0.21338 0.08866 40 4XX -0.44726 0.17000 0.03484 -0.08498 -0.65723 41 4YY -0.53456 0.26216 -0.03522 -0.13607 -0.63102 42 4ZZ -0.42986 0.30933 0.03286 -0.02747 -0.55208 43 4XY -0.03662 0.04856 0.01389 0.03253 -0.01146 44 4XZ 0.06479 0.00893 0.03537 -0.01381 0.11679 45 4YZ -0.01186 0.10425 0.00443 0.03473 0.03345 46 4 C 1S -0.14929 -0.22569 -0.06647 -0.21609 -0.21547 47 2S 1.05453 1.24782 0.41073 1.06589 1.27635 48 2PX -0.03318 0.01978 -0.00657 -0.01996 -0.02546 49 2PY 0.04205 0.04973 0.02367 0.01067 -0.15471 50 2PZ -0.02770 0.11119 0.03644 0.07984 0.04587 51 3S 0.28650 0.94367 -0.00720 0.91421 0.43543 52 3PX 0.07448 -0.01512 0.02492 0.04157 0.26562 53 3PY -0.06916 -0.03692 0.07053 0.00161 0.15833 54 3PZ 0.10175 -0.21705 0.02168 -0.22109 0.34911 55 4XX -0.58703 -0.86542 -0.25523 -0.81676 -0.82766 56 4YY -0.55538 -0.76682 -0.25014 -0.71119 -1.02086 57 4ZZ -0.58500 -0.91675 -0.27046 -0.79494 -0.81102 58 4XY 0.00636 -0.02542 0.01551 0.01230 0.02996 59 4XZ 0.00240 -0.01766 -0.03316 -0.04284 0.00592 60 4YZ 0.01427 -0.03738 -0.00968 0.00794 -0.01458 61 5 H 1S 0.05500 0.07107 0.04332 0.09690 -0.04934 62 2S -0.18370 -0.11729 -0.03244 -0.17093 0.27602 63 6 H 1S 0.05489 0.07110 0.04340 0.09658 0.04945 64 2S -0.18282 -0.11765 -0.03239 -0.17097 -0.27611 65 7 C 1S -0.17042 -0.10716 0.20041 0.21993 0.06409 66 2S 1.09768 0.66301 -0.93763 -1.11431 -0.61045 67 2PX -0.03365 -0.01234 0.02091 -0.00098 -0.02722 68 2PY -0.05902 -0.06761 0.02355 0.02328 -0.04477 69 2PZ -0.03795 -0.00304 0.06237 0.07824 0.01328 70 3S 0.44376 0.41315 -0.59509 -1.13244 -0.35689 71 3PX 0.05403 -0.21058 0.10045 -0.03477 -0.46601 72 3PY 0.03414 0.18488 0.12620 -0.08892 0.01409 73 3PZ 0.02380 -0.14431 -0.11554 -0.26252 -0.07772 74 4XX -0.72120 -0.42727 0.72170 0.86513 0.36045 75 4YY -0.61625 -0.38521 0.64627 0.75712 0.36290 76 4ZZ -0.67790 -0.44327 0.74001 0.82544 0.31546 77 4XY -0.02754 -0.02179 0.02629 0.03076 0.02908 78 4XZ -0.01189 -0.05782 0.02039 0.04762 -0.03210 79 4YZ 0.00222 -0.01386 -0.00761 -0.00983 -0.00797 80 8 H 1S 0.06870 0.00857 -0.10186 -0.06332 -0.04889 81 2S -0.12620 -0.26551 0.14520 0.17996 0.00853 82 9 C 1S -0.17024 -0.10706 0.20024 0.22019 -0.06395 83 2S 1.09480 0.66274 -0.93607 -1.11586 0.60996 84 2PX -0.03319 -0.01235 0.02076 -0.00108 0.02721 85 2PY 0.05930 0.06768 -0.02376 -0.02320 -0.04474 86 2PZ -0.03783 -0.00303 0.06229 0.07817 -0.01327 87 3S 0.45511 0.40963 -0.59642 -1.13611 0.35530 88 3PX 0.05964 -0.21225 0.09964 -0.03575 0.46582 89 3PY -0.03177 -0.18536 -0.12634 0.08919 0.01431 90 3PZ 0.03009 -0.14577 -0.11673 -0.26303 0.07716 91 4XX -0.71968 -0.42709 0.72080 0.86614 -0.35990 92 4YY -0.61484 -0.38484 0.64526 0.75841 -0.36247 93 4ZZ -0.67678 -0.44293 0.73917 0.82648 -0.31506 94 4XY 0.02761 0.02184 -0.02628 -0.03091 0.02889 95 4XZ -0.01133 -0.05791 0.02028 0.04756 0.03221 96 4YZ -0.00214 0.01394 0.00749 0.00970 -0.00799 97 10 H 1S 0.06869 0.00851 -0.10175 -0.06330 0.04901 98 2S -0.12430 -0.26583 0.14485 0.18046 -0.00849 99 11 H 1S 0.07882 -0.02290 0.01018 0.01700 0.07383 100 2S -0.11968 0.09260 -0.01230 -0.04155 0.05245 101 12 H 1S 0.07889 -0.02295 0.01024 0.01691 -0.07363 102 2S -0.11874 0.09244 -0.01272 -0.04190 -0.05305 103 13 C 1S -0.20723 0.21876 -0.13882 0.01691 -0.17860 104 2S 1.25685 -1.09550 0.70815 -0.04683 1.04135 105 2PX 0.00086 0.03533 -0.03794 -0.01501 -0.04751 106 2PY 0.02507 0.00068 0.00569 -0.00126 -0.05774 107 2PZ -0.00041 0.02241 0.00753 0.03752 0.00478 108 3S 0.62578 -0.97791 0.73166 -0.19792 0.51204 109 3PX -0.07276 -0.08827 0.12424 0.02008 -0.06337 110 3PY -0.04830 0.05601 -0.08897 0.02839 -0.00355 111 3PZ -0.02974 -0.04845 -0.05009 -0.14759 -0.33326 112 4XX -0.81608 0.81517 -0.51721 0.06908 -0.68489 113 4YY -0.70885 0.71669 -0.46327 0.04407 -0.79448 114 4ZZ -0.80932 0.81756 -0.53155 0.05511 -0.65742 115 4XY -0.01708 0.01517 -0.00704 -0.00808 -0.02165 116 4XZ 0.01476 -0.02426 -0.01165 -0.01529 0.03271 117 4YZ -0.01075 -0.00108 0.00235 -0.00793 -0.02969 118 14 H 1S 0.07206 -0.04874 0.01634 -0.00482 0.01052 119 2S -0.18632 0.20096 -0.19900 -0.07902 -0.25613 120 15 H 1S 0.07889 -0.05949 0.03489 0.00844 0.08761 121 2S -0.22621 0.19343 -0.07004 0.09683 -0.15673 122 16 C 1S -0.20736 0.21890 -0.13858 0.01748 0.17876 123 2S 1.25990 -1.09669 0.70545 -0.05080 -1.04231 124 2PX 0.00081 0.03541 -0.03796 -0.01496 0.04764 125 2PY -0.02500 -0.00072 -0.00573 0.00120 -0.05763 126 2PZ -0.00062 0.02240 0.00762 0.03762 -0.00462 127 3S 0.61962 -0.97706 0.73346 -0.19931 -0.51362 128 3PX -0.07581 -0.08819 0.12600 0.02141 0.06279 129 3PY 0.05032 -0.05632 0.08781 -0.02882 -0.00336 130 3PZ -0.03027 -0.04759 -0.04973 -0.14702 0.33319 131 4XX -0.81729 0.81586 -0.51590 0.07147 0.68570 132 4YY -0.71019 0.71737 -0.46178 0.04679 0.79506 133 4ZZ -0.81037 0.81811 -0.53031 0.05746 0.65815 134 4XY 0.01719 -0.01530 0.00705 0.00807 -0.02135 135 4XZ 0.01454 -0.02426 -0.01151 -0.01516 -0.03243 136 4YZ 0.01062 0.00119 -0.00245 0.00802 -0.02979 137 17 H 1S 0.07266 -0.04871 0.01598 -0.00508 -0.01055 138 2S -0.18655 0.20123 -0.19855 -0.07814 0.25640 139 18 H 1S 0.07901 -0.05975 0.03480 0.00833 -0.08756 140 2S -0.22706 0.19344 -0.06929 0.09768 0.15674 141 19 O 1S 0.01744 -0.00207 0.08943 -0.11986 -0.12119 142 2S -0.01476 -0.12797 0.02940 -0.12792 -0.15940 143 2PX -0.04004 -0.01594 0.03471 0.03140 0.05025 144 2PY -0.01011 -0.01294 -0.04032 0.07625 0.06183 145 2PZ -0.01843 0.00004 0.03044 0.01727 -0.00092 146 3S -0.11486 0.29341 -1.06494 1.76571 1.49852 147 3PX 0.00512 -0.01927 0.08007 -0.10108 -0.14711 148 3PY -0.04658 -0.25398 0.06353 -0.23261 -0.21013 149 3PZ -0.00435 0.02430 0.05999 0.01245 -0.02464 150 4XX 0.10805 0.04024 0.22616 -0.46928 -0.40868 151 4YY 0.05946 0.11761 0.46180 -0.44785 -0.40273 152 4ZZ 0.08490 -0.00110 0.25966 -0.42835 -0.42723 153 4XY 0.05082 -0.02015 -0.14922 0.03597 0.00419 154 4XZ 0.06982 0.08597 -0.02553 -0.10301 -0.00065 155 4YZ 0.02850 -0.04702 -0.12297 0.01984 -0.01285 156 20 O 1S 0.01871 -0.00242 0.08927 -0.12034 0.12091 157 2S -0.01257 -0.12852 0.02900 -0.12859 0.15909 158 2PX -0.04026 -0.01587 0.03476 0.03159 -0.05019 159 2PY 0.01066 0.01280 0.04021 -0.07650 0.06172 160 2PZ -0.01850 0.00007 0.03048 0.01723 0.00102 161 3S -0.13327 0.29840 -1.06242 1.77176 -1.49464 162 3PX 0.00859 -0.02002 0.07936 -0.10183 0.14676 163 3PY 0.04370 0.25470 -0.06319 0.23343 -0.20970 164 3PZ -0.00271 0.02414 0.05958 0.01242 0.02434 165 4XX 0.11156 0.03921 0.22589 -0.47087 0.40772 166 4YY 0.06356 0.11641 0.46102 -0.44938 0.40177 167 4ZZ 0.08921 -0.00223 0.25931 -0.43003 0.42628 168 4XY -0.05031 0.02000 0.14920 -0.03591 0.00409 169 4XZ 0.06899 0.08613 -0.02516 -0.10297 0.00058 170 4YZ -0.02830 0.04705 0.12311 -0.01981 -0.01291 171 21 C 1S 0.05780 -0.15949 -0.35778 0.23982 0.00020 172 2S -0.19992 1.10677 1.91334 -1.38255 -0.00105 173 2PX -0.01771 0.03393 0.08224 -0.06955 -0.00005 174 2PY -0.00013 -0.00001 -0.00003 0.00006 -0.03060 175 2PZ 0.00444 0.08267 0.06669 -0.00925 -0.00002 176 3S -0.40748 0.29028 2.15342 -1.68404 -0.00166 177 3PX 0.16733 0.33698 -0.19921 0.28748 0.00029 178 3PY -0.00057 0.00009 0.00006 0.00021 -0.17166 179 3PZ 0.04091 0.02911 -0.08809 0.02685 0.00005 180 4XX 0.18340 -0.66269 -1.33068 0.97904 0.00076 181 4YY 0.17504 -0.74958 -1.50474 1.02776 0.00088 182 4ZZ 0.18830 -0.68061 -1.35787 0.90299 0.00070 183 4XY -0.00005 0.00003 -0.00002 0.00001 -0.00555 184 4XZ -0.04389 -0.06978 -0.00606 0.03273 0.00000 185 4YZ -0.00013 0.00002 -0.00005 0.00013 -0.03130 186 22 H 1S -0.02362 0.03401 0.05754 -0.05066 -0.00001 187 2S 0.01390 -0.27062 -0.38658 0.19943 0.00017 188 23 H 1S 0.00713 0.11916 0.05761 0.04244 0.00003 189 2S 0.06174 -0.15101 -0.46084 0.27587 0.00024 186 187 188 189 V V V V Eigenvalues -- 4.46476 4.52191 4.64572 4.89272 1 1 C 1S 0.04482 0.23253 0.16730 -0.03548 2 2S -0.21330 -1.08614 -0.64823 0.25841 3 2PX -0.03204 -0.02472 -0.03058 0.01641 4 2PY 0.08100 -0.09152 -0.05864 -0.03647 5 2PZ -0.11594 -0.11582 -0.09924 0.01941 6 3S -0.79049 -2.57666 -1.99716 2.87443 7 3PX 0.03923 0.20406 0.12107 -0.58912 8 3PY -0.11817 0.48396 0.67755 -0.17429 9 3PZ 0.22675 0.77369 0.47935 -1.30607 10 4XX 0.19060 0.84546 0.57007 -0.14466 11 4YY 0.18298 1.02848 0.72960 -0.23509 12 4ZZ 0.27488 0.86205 0.59062 -0.25130 13 4XY -0.04356 -0.04245 0.01790 0.05658 14 4XZ 0.04593 0.02247 0.05115 -0.02841 15 4YZ -0.13460 -0.07409 -0.08291 0.13283 16 2 C 1S -0.33357 -0.06523 -0.04906 0.41317 17 2S 1.70310 0.14791 0.62576 -0.78361 18 2PX -0.00755 -0.02035 -0.03284 0.01952 19 2PY 0.10586 0.05123 0.05215 -0.22821 20 2PZ -0.02573 -0.07291 0.00105 0.01153 21 3S 2.37349 0.96203 0.38272 -6.16229 22 3PX 0.10752 0.20778 -0.38041 -0.10589 23 3PY -0.26732 -0.35623 -0.20200 2.25793 24 3PZ -0.05208 0.24965 0.03198 -0.03811 25 4XX -1.26631 -0.10578 -0.34966 1.20948 26 4YY -1.26354 -0.22194 -0.27943 1.23840 27 4ZZ -1.35011 -0.30842 -0.38794 1.32417 28 4XY -0.04146 0.05498 0.06719 0.05598 29 4XZ -0.12073 0.01620 -0.00951 0.07639 30 4YZ 0.02812 0.09980 0.01685 -0.01371 31 3 C 1S -0.33316 0.06484 0.04903 -0.41322 32 2S 1.70151 -0.14640 -0.62593 0.78376 33 2PX -0.00750 0.02044 0.03276 -0.01944 34 2PY -0.10576 0.05124 0.05209 -0.22829 35 2PZ -0.02596 0.07304 -0.00106 -0.01146 36 3S 2.37127 -0.95968 -0.38202 6.16248 37 3PX 0.10781 -0.20737 0.38053 0.10502 38 3PY 0.26634 -0.35682 -0.20111 2.25804 39 3PZ -0.05210 -0.25071 -0.03189 0.03745 40 4XX -1.26488 0.10446 0.34965 -1.20980 41 4YY -1.26220 0.22056 0.27944 -1.23857 42 4ZZ -1.34894 0.30728 0.38779 -1.32424 43 4XY 0.04146 0.05508 0.06718 0.05595 44 4XZ -0.12092 -0.01637 0.00952 -0.07644 45 4YZ -0.02838 0.09987 0.01674 -0.01385 46 4 C 1S 0.04545 -0.23312 -0.16709 0.03551 47 2S -0.21680 1.08848 0.64771 -0.25830 48 2PX -0.03199 0.02473 0.03062 -0.01630 49 2PY -0.08065 -0.09162 -0.05855 -0.03651 50 2PZ -0.11608 0.11604 0.09912 -0.01942 51 3S -0.79348 2.57932 1.99561 -2.87491 52 3PX 0.03878 -0.20455 -0.12142 0.58907 53 3PY 0.11771 0.48406 0.67716 -0.17370 54 3PZ 0.22651 -0.77482 -0.47867 1.30598 55 4XX 0.19304 -0.84753 -0.56938 0.14463 56 4YY 0.18597 -1.03034 -0.72901 0.23522 57 4ZZ 0.27713 -0.86396 -0.58995 0.25131 58 4XY 0.04360 -0.04226 0.01797 0.05658 59 4XZ 0.04591 -0.02246 -0.05104 0.02847 60 4YZ 0.13468 -0.07391 -0.08288 0.13290 61 5 H 1S 0.02860 -0.06654 -0.05768 0.00879 62 2S 0.03997 -0.00561 -0.01124 0.20363 63 6 H 1S 0.02848 0.06685 0.05758 -0.00875 64 2S 0.04065 0.00546 0.01120 -0.20339 65 7 C 1S 0.05597 0.05704 -0.34503 -0.18656 66 2S -0.03540 -0.25876 1.30578 -0.03843 67 2PX 0.01885 -0.02512 0.01409 0.04210 68 2PY -0.01708 -0.01912 0.14035 0.03384 69 2PZ 0.00808 -0.03025 -0.13180 -0.03930 70 3S -0.64699 -0.53310 4.33787 5.02103 71 3PX 0.01835 0.39948 0.28453 0.44221 72 3PY -0.09216 -0.17823 -1.15237 -1.07882 73 3PZ -0.22962 0.24594 1.00263 1.78325 74 4XX 0.10893 0.19546 -1.20331 -0.34064 75 4YY 0.13065 0.26344 -1.42581 -0.53653 76 4ZZ 0.14543 0.21398 -1.18806 -0.43861 77 4XY 0.02041 0.01018 -0.00036 -0.01061 78 4XZ 0.02272 0.02918 -0.00996 -0.00109 79 4YZ -0.02182 0.02517 -0.05421 -0.02116 80 8 H 1S 0.00797 0.07364 0.07174 -0.02052 81 2S 0.02828 0.28783 -0.00776 0.23688 82 9 C 1S 0.05621 -0.05621 0.34494 0.18678 83 2S -0.03668 0.25555 -1.30557 0.03755 84 2PX 0.01873 0.02500 -0.01397 -0.04212 85 2PY 0.01720 -0.01906 0.14025 0.03374 86 2PZ 0.00821 0.03052 0.13190 0.03943 87 3S -0.65121 0.52787 -4.33714 -5.02138 88 3PX 0.01567 -0.39959 -0.28507 -0.44227 89 3PY 0.09147 -0.17790 -1.15164 -1.07723 90 3PZ -0.23157 -0.24736 -1.00332 -1.78357 91 4XX 0.10984 -0.19255 1.20306 0.34171 92 4YY 0.13179 -0.26088 1.42565 0.53726 93 4ZZ 0.14641 -0.21096 1.18770 0.43932 94 4XY -0.02047 0.01016 -0.00024 -0.01058 95 4XZ 0.02260 -0.02906 0.00994 0.00123 96 4YZ 0.02187 0.02515 -0.05404 -0.02106 97 10 H 1S 0.00769 -0.07386 -0.07173 0.02055 98 2S 0.02797 -0.28717 0.00759 -0.23632 99 11 H 1S 0.05072 -0.02216 -0.05004 0.04489 100 2S -0.31817 -0.00810 -0.04154 0.10877 101 12 H 1S 0.05088 0.02213 0.05010 -0.04487 102 2S -0.31809 0.00738 0.04179 -0.10885 103 13 C 1S 0.13463 0.29227 -0.07301 0.16672 104 2S -0.69704 -1.32828 0.32257 -0.39394 105 2PX 0.05676 0.06280 -0.02943 -0.03576 106 2PY -0.02663 0.05481 -0.00932 -0.00903 107 2PZ 0.04822 0.03653 0.00586 -0.00209 108 3S -1.09623 -2.33172 0.89114 -4.16243 109 3PX -0.18102 -0.12552 0.20868 -0.77420 110 3PY 0.08635 -0.34526 0.04831 -0.67731 111 3PZ -0.12228 -0.01549 -0.03910 -0.74685 112 4XX 0.57885 1.02523 -0.25522 0.51795 113 4YY 0.46607 1.19617 -0.31894 0.57643 114 4ZZ 0.56431 1.02490 -0.25598 0.51169 115 4XY -0.09382 -0.01367 0.04328 -0.10696 116 4XZ 0.08273 -0.00967 -0.03193 0.06955 117 4YZ -0.06895 -0.02779 -0.00770 -0.08620 118 14 H 1S -0.01071 0.01432 -0.02551 0.11440 119 2S 0.14909 0.30723 -0.16048 0.07353 120 15 H 1S -0.00090 -0.00497 -0.01182 0.14821 121 2S 0.12986 0.27662 0.02183 0.17381 122 16 C 1S 0.13452 -0.29207 0.07275 -0.16687 123 2S -0.69648 1.32749 -0.32147 0.39443 124 2PX 0.05660 -0.06273 0.02931 0.03567 125 2PY 0.02671 0.05481 -0.00931 -0.00896 126 2PZ 0.04831 -0.03648 -0.00586 0.00206 127 3S -1.09658 2.32993 -0.88990 4.16301 128 3PX -0.18063 0.12531 -0.20863 0.77363 129 3PY -0.08655 -0.34556 0.04853 -0.67686 130 3PZ -0.12322 0.01542 0.03878 0.74812 131 4XX 0.57823 -1.02447 0.25418 -0.51854 132 4YY 0.46572 -1.19559 0.31813 -0.57700 133 4ZZ 0.56408 -1.02409 0.25500 -0.51206 134 4XY 0.09383 -0.01363 0.04329 -0.10685 135 4XZ 0.08281 0.00973 0.03194 -0.06939 136 4YZ 0.06926 -0.02747 -0.00778 -0.08631 137 17 H 1S -0.01086 -0.01436 0.02556 -0.11458 138 2S 0.14898 -0.30720 0.16007 -0.07344 139 18 H 1S -0.00062 0.00508 0.01190 -0.14800 140 2S 0.12993 -0.27616 -0.02211 -0.17402 141 19 O 1S -0.00295 -0.04460 0.08807 0.13679 142 2S -0.03145 -0.04116 0.14845 0.37720 143 2PX 0.00772 0.03346 -0.03478 -0.04283 144 2PY -0.00037 0.03247 -0.04624 -0.05581 145 2PZ 0.02064 -0.01175 -0.02245 -0.01044 146 3S 0.11046 0.38868 -1.71626 -2.77100 147 3PX -0.08577 -0.01998 0.21997 0.67971 148 3PY -0.00257 -0.06085 0.24097 0.42784 149 3PZ -0.09502 0.07076 0.02380 0.19116 150 4XX -0.00470 -0.17571 0.33348 0.36698 151 4YY 0.02934 -0.14789 0.29894 0.43269 152 4ZZ -0.02849 -0.16175 0.31548 0.47001 153 4XY -0.02154 -0.01289 0.05532 -0.04013 154 4XZ 0.01330 -0.00967 0.11312 -0.01234 155 4YZ -0.02239 -0.02493 0.04669 0.00899 156 20 O 1S -0.00342 0.04416 -0.08801 -0.13654 157 2S -0.03222 0.04033 -0.14840 -0.37662 158 2PX 0.00786 -0.03331 0.03474 0.04272 159 2PY 0.00013 0.03221 -0.04626 -0.05579 160 2PZ 0.02068 0.01180 0.02241 0.01046 161 3S 0.11730 -0.38151 1.71556 2.76720 162 3PX -0.08679 0.01943 -0.21971 -0.67890 163 3PY 0.00368 -0.05934 0.24106 0.42758 164 3PZ -0.09549 -0.07055 -0.02353 -0.19079 165 4XX -0.00617 0.17404 -0.33331 -0.36641 166 4YY 0.02778 0.14661 -0.29886 -0.43179 167 4ZZ -0.03003 0.16016 -0.31521 -0.46922 168 4XY 0.02145 -0.01291 0.05542 -0.04002 169 4XZ 0.01343 0.00942 -0.11306 0.01217 170 4YZ 0.02243 -0.02484 0.04675 0.00908 171 21 C 1S -0.08483 0.00019 -0.00001 -0.00006 172 2S 0.32010 -0.00096 0.00006 0.00001 173 2PX 0.05505 -0.00003 0.00000 0.00001 174 2PY 0.00005 -0.02589 0.04119 0.07669 175 2PZ -0.00049 0.00008 0.00002 0.00000 176 3S 0.64002 -0.00240 0.00011 0.00132 177 3PX -0.26735 0.00077 -0.00001 -0.00059 178 3PY 0.00025 -0.07794 0.16553 0.06318 179 3PZ 0.08150 0.00002 0.00006 -0.00005 180 4XX -0.29198 0.00078 -0.00003 -0.00010 181 4YY -0.30368 0.00075 -0.00006 -0.00025 182 4ZZ -0.29306 0.00063 -0.00002 -0.00012 183 4XY 0.00002 0.01235 -0.00319 -0.01278 184 4XZ 0.01349 0.00001 0.00000 0.00004 185 4YZ 0.00004 -0.01805 0.00544 0.02453 186 22 H 1S 0.03747 -0.00002 0.00000 -0.00002 187 2S 0.01346 0.00004 0.00000 0.00005 188 23 H 1S -0.03738 0.00020 -0.00002 -0.00013 189 2S -0.16222 0.00027 -0.00001 -0.00015 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.06159 0.32502 3 2PX 0.00049 -0.00181 0.36339 4 2PY -0.00058 -0.00024 -0.00152 0.41333 5 2PZ -0.00130 -0.00659 0.02986 0.00095 0.39764 6 3S -0.16161 0.24438 0.00227 -0.01210 0.04594 7 3PX -0.00324 0.00816 0.22331 -0.00818 -0.04470 8 3PY -0.00171 0.01287 -0.02255 0.13591 -0.00028 9 3PZ -0.00709 0.02650 -0.04743 0.01025 0.12397 10 4XX -0.01249 -0.01251 -0.00082 0.00324 0.00345 11 4YY -0.01692 -0.00306 -0.00074 -0.01254 0.00404 12 4ZZ -0.01742 -0.00226 0.00577 0.01285 -0.00211 13 4XY -0.00128 0.00234 0.00054 0.00144 0.00882 14 4XZ -0.00374 0.00797 -0.00170 0.00794 0.00535 15 4YZ -0.00184 0.00294 0.00999 0.00056 0.01344 16 2 C 1S 0.01799 -0.03645 0.01665 -0.03639 0.07117 17 2S -0.03364 0.06377 -0.03504 0.07681 -0.14285 18 2PX -0.01866 0.04189 0.13630 0.02537 -0.13697 19 2PY 0.03758 -0.07470 0.00579 -0.04819 0.14637 20 2PZ -0.06771 0.14079 -0.17343 0.15363 -0.16948 21 3S -0.01034 0.03864 -0.01036 0.05250 -0.16315 22 3PX -0.00026 0.00332 0.10269 0.00915 -0.06061 23 3PY 0.01004 -0.02694 -0.01644 -0.00377 0.06377 24 3PZ -0.01403 0.03782 -0.09176 0.06931 -0.04830 25 4XX 0.00248 -0.00538 0.00891 -0.00235 0.00596 26 4YY 0.00155 -0.00327 0.00029 -0.01207 0.00178 27 4ZZ -0.00420 0.00722 -0.00639 0.00851 0.00443 28 4XY 0.00156 -0.00308 -0.00407 0.00040 0.00526 29 4XZ -0.00213 0.00392 0.01036 0.00293 -0.00377 30 4YZ 0.00421 -0.00840 0.00519 0.00338 0.00905 31 3 C 1S -0.00342 0.00815 -0.00516 -0.01257 -0.00252 32 2S 0.00802 -0.01989 0.01443 0.03329 0.00779 33 2PX 0.00172 -0.00479 -0.02584 0.00432 0.01379 34 2PY 0.01132 -0.02669 0.00554 0.03314 0.00495 35 2PZ 0.00913 -0.02980 0.02076 0.03491 0.01227 36 3S 0.00718 -0.01963 0.02341 0.02829 0.04654 37 3PX 0.00302 -0.00420 -0.02815 0.01662 0.01666 38 3PY 0.00323 -0.00945 0.01006 -0.00438 0.00294 39 3PZ 0.00559 -0.01568 0.03672 0.02507 0.01449 40 4XX 0.00026 -0.00046 0.00143 0.00176 -0.00016 41 4YY -0.00184 0.00422 -0.00003 -0.00966 -0.00141 42 4ZZ 0.00090 -0.00201 -0.00384 0.00314 0.00244 43 4XY -0.00023 0.00059 0.00218 -0.00170 -0.00157 44 4XZ 0.00041 -0.00073 0.00834 0.00071 -0.00444 45 4YZ -0.00132 0.00237 -0.00040 -0.00740 -0.00052 46 4 C 1S 0.01692 -0.03233 0.00398 0.07797 -0.00212 47 2S -0.03233 0.05431 -0.00263 -0.15975 0.00890 48 2PX 0.00402 -0.00271 0.17639 0.00358 -0.08037 49 2PY -0.07797 0.15975 -0.00335 -0.31175 0.00709 50 2PZ -0.00211 0.00887 -0.08039 -0.00706 0.05050 51 3S -0.00530 0.03379 -0.05244 -0.13019 -0.01850 52 3PX 0.00217 -0.00462 0.12759 -0.00993 -0.05018 53 3PY -0.01334 0.04230 -0.00833 -0.09269 0.00244 54 3PZ 0.00198 -0.01028 -0.03828 -0.01935 0.05850 55 4XX 0.00236 -0.00503 0.00159 0.00702 0.00056 56 4YY -0.00668 0.01180 0.00005 -0.00554 -0.00112 57 4ZZ 0.00304 -0.00672 -0.00028 0.01087 -0.00005 58 4XY -0.00007 0.00010 0.01358 -0.00044 0.00026 59 4XZ 0.00048 -0.00127 0.00059 0.00228 -0.00061 60 4YZ -0.00018 -0.00045 0.00002 0.00157 0.01298 61 5 H 1S -0.06072 0.11399 0.11460 0.13283 0.19840 62 2S -0.01370 0.02633 0.10647 0.11783 0.18449 63 6 H 1S 0.01244 -0.02532 -0.00579 0.04280 -0.02160 64 2S 0.01478 -0.02491 -0.02264 0.08389 -0.04711 65 7 C 1S -0.00166 0.00116 0.00416 -0.00083 -0.00393 66 2S 0.00180 -0.00602 -0.01242 -0.00014 0.01721 67 2PX -0.00484 0.01381 0.01313 -0.00385 -0.02142 68 2PY 0.00044 -0.00088 -0.00841 0.00409 0.00208 69 2PZ 0.00667 -0.02031 0.00036 -0.00084 0.02029 70 3S 0.00494 0.00653 -0.02667 0.01261 -0.00771 71 3PX -0.00487 0.01780 0.01832 -0.00410 -0.04006 72 3PY 0.00262 -0.01394 0.00433 -0.00272 0.02386 73 3PZ 0.00710 -0.00705 -0.01504 0.00148 0.00363 74 4XX 0.00003 -0.00027 0.00262 -0.00023 0.00025 75 4YY -0.00020 -0.00036 -0.00225 -0.00039 0.00211 76 4ZZ -0.00108 0.00087 0.00294 0.00001 -0.00330 77 4XY 0.00006 0.00018 -0.00513 0.00104 0.00184 78 4XZ 0.00025 -0.00052 -0.00626 0.00017 0.00395 79 4YZ 0.00004 -0.00038 0.00560 -0.00101 -0.00269 80 8 H 1S -0.00134 0.00450 -0.02322 0.00431 0.00547 81 2S -0.00290 0.01155 -0.03415 0.00320 -0.00538 82 9 C 1S -0.00108 0.00300 0.01071 -0.00246 -0.00776 83 2S 0.00161 -0.00286 -0.02643 0.00471 0.01444 84 2PX -0.00376 0.00775 0.07710 -0.01630 -0.04683 85 2PY 0.00055 -0.00089 0.00725 -0.00548 0.00142 86 2PZ 0.00436 -0.00757 -0.08490 0.01600 0.04882 87 3S 0.00590 -0.02382 -0.03585 0.00768 0.05508 88 3PX -0.00210 0.00063 0.07322 -0.02077 -0.03156 89 3PY 0.00130 -0.00889 0.03409 -0.00979 0.00179 90 3PZ 0.00272 -0.00977 -0.05448 0.00599 0.04594 91 4XX 0.00004 0.00004 -0.00224 0.00072 0.00086 92 4YY -0.00011 0.00013 -0.00039 -0.00064 0.00070 93 4ZZ -0.00034 0.00064 0.00370 -0.00032 -0.00267 94 4XY -0.00023 0.00065 0.00021 -0.00009 -0.00080 95 4XZ -0.00011 -0.00006 -0.00009 -0.00045 0.00056 96 4YZ 0.00014 -0.00084 0.00035 -0.00013 0.00087 97 10 H 1S -0.00059 -0.00037 0.01574 -0.00209 -0.00770 98 2S -0.00095 -0.00234 0.04506 -0.01331 -0.01188 99 11 H 1S -0.00846 0.01861 -0.00226 -0.03517 -0.00159 100 2S -0.01192 0.02565 0.00239 -0.06907 -0.01110 101 12 H 1S 0.01176 -0.02412 0.00318 -0.03566 0.02587 102 2S 0.01271 -0.02431 -0.00516 -0.07155 0.04317 103 13 C 1S -0.00255 0.00488 -0.00702 -0.00338 -0.00234 104 2S 0.00450 -0.00823 0.01815 0.00651 0.00174 105 2PX 0.00594 -0.00886 0.02340 0.01769 -0.00415 106 2PY 0.00383 -0.00887 -0.00958 -0.01110 0.02804 107 2PZ 0.00446 -0.00849 0.02134 0.01545 -0.00447 108 3S 0.01239 -0.02379 0.03197 0.02458 0.01168 109 3PX 0.00426 -0.00666 0.00822 0.02101 -0.00360 110 3PY 0.00323 -0.00794 -0.02328 -0.00676 0.02894 111 3PZ 0.00226 -0.00420 0.00669 0.00988 -0.00125 112 4XX 0.00011 -0.00014 -0.00125 0.00142 0.00014 113 4YY -0.00015 0.00032 0.00210 -0.00189 -0.00001 114 4ZZ -0.00017 0.00008 -0.00036 0.00085 -0.00041 115 4XY 0.00017 -0.00068 -0.00066 0.00031 0.00102 116 4XZ 0.00032 -0.00060 0.00105 0.00122 -0.00071 117 4YZ 0.00015 -0.00067 0.00010 -0.00100 0.00102 118 14 H 1S -0.00060 0.00043 0.00057 -0.00279 -0.00085 119 2S -0.00114 0.00021 -0.00577 -0.00475 0.00529 120 15 H 1S -0.00102 0.00114 -0.00864 0.00113 0.00058 121 2S -0.00142 0.00204 -0.03331 0.00638 0.01036 122 16 C 1S -0.00305 0.00575 -0.00984 0.00203 -0.00884 123 2S 0.00635 -0.01553 0.02420 -0.00660 0.02326 124 2PX 0.00777 -0.02084 -0.00550 -0.00339 0.04204 125 2PY 0.00155 -0.00402 0.00748 0.00339 0.00451 126 2PZ 0.01196 -0.03063 0.02621 -0.01196 0.03205 127 3S 0.00750 -0.01401 0.07524 0.00800 0.02503 128 3PX 0.00543 -0.01340 -0.00467 0.01098 0.04152 129 3PY 0.00353 -0.00822 0.02122 0.00359 0.01212 130 3PZ 0.00712 -0.01495 0.00469 -0.00309 0.02264 131 4XX 0.00035 -0.00104 0.00701 -0.00037 -0.00253 132 4YY 0.00060 -0.00149 0.00107 -0.00165 0.00324 133 4ZZ -0.00191 0.00375 -0.00889 0.00371 -0.00403 134 4XY 0.00038 -0.00100 -0.00092 -0.00163 0.00299 135 4XZ -0.00061 0.00128 -0.00321 0.00165 -0.00343 136 4YZ 0.00035 -0.00111 -0.00105 -0.00042 0.00226 137 17 H 1S -0.00783 0.01867 -0.02627 0.01467 -0.01847 138 2S -0.01119 0.02695 -0.07038 0.02196 -0.02826 139 18 H 1S 0.00180 -0.00303 0.03512 -0.00227 -0.01180 140 2S 0.00193 -0.00330 0.02803 0.00227 -0.00879 141 19 O 1S -0.00040 0.00200 0.00489 0.00056 -0.00286 142 2S 0.00128 -0.00313 -0.01313 -0.00159 0.00445 143 2PX -0.00145 0.01409 0.02667 0.00201 -0.01631 144 2PY -0.00063 -0.00136 0.00379 -0.00520 -0.00396 145 2PZ -0.00076 -0.01553 -0.01282 -0.00611 0.00088 146 3S -0.00103 -0.01030 -0.02307 -0.00010 0.02534 147 3PX -0.00039 0.01019 0.01761 0.00162 -0.01472 148 3PY 0.00000 0.00125 0.01021 -0.00464 -0.01006 149 3PZ -0.00081 -0.00899 -0.00594 -0.00456 -0.00418 150 4XX 0.00012 -0.00036 0.00019 -0.00038 0.00001 151 4YY -0.00015 0.00039 -0.00186 0.00006 0.00012 152 4ZZ -0.00027 0.00128 0.00068 0.00004 -0.00170 153 4XY 0.00006 -0.00070 -0.00058 -0.00022 0.00102 154 4XZ 0.00015 -0.00023 -0.00269 0.00003 0.00095 155 4YZ -0.00001 0.00071 0.00168 0.00013 -0.00027 156 20 O 1S 0.00034 -0.00021 0.00091 -0.00027 -0.00033 157 2S 0.00025 -0.00066 -0.00068 -0.00111 0.00168 158 2PX 0.00113 -0.00233 -0.02202 0.00000 0.01268 159 2PY 0.00055 -0.00150 -0.00693 0.00365 0.00152 160 2PZ -0.00240 0.00418 0.03230 -0.00287 -0.01573 161 3S -0.00485 0.00595 -0.01290 0.00738 -0.00363 162 3PX 0.00172 -0.00402 -0.02126 -0.00009 0.01618 163 3PY -0.00120 0.00028 -0.01453 0.00542 0.00369 164 3PZ -0.00280 0.00377 0.03614 -0.00411 -0.01664 165 4XX 0.00056 -0.00029 -0.00166 -0.00010 0.00124 166 4YY 0.00027 -0.00029 -0.00077 -0.00043 0.00086 167 4ZZ 0.00046 -0.00017 0.00328 -0.00100 -0.00150 168 4XY 0.00007 -0.00010 -0.00054 -0.00006 0.00052 169 4XZ -0.00002 -0.00004 -0.00066 0.00003 0.00027 170 4YZ -0.00015 -0.00002 0.00029 -0.00002 -0.00001 171 21 C 1S -0.00072 0.00109 0.00529 -0.00079 -0.00101 172 2S 0.00082 -0.00268 -0.01526 0.00269 0.00301 173 2PX -0.00078 0.00178 0.00747 -0.00258 0.00085 174 2PY -0.00006 0.00006 0.00211 0.00006 -0.00269 175 2PZ 0.00244 -0.00480 -0.01834 -0.00051 0.00022 176 3S 0.00365 -0.00334 -0.02864 -0.00113 0.00507 177 3PX -0.00268 0.00128 -0.01956 0.00338 0.00693 178 3PY -0.00043 0.00053 0.00583 -0.00006 0.00040 179 3PZ 0.00078 -0.00292 -0.02265 -0.00256 0.00027 180 4XX -0.00053 0.00014 0.00228 -0.00049 -0.00053 181 4YY -0.00012 0.00013 0.00077 -0.00021 -0.00049 182 4ZZ 0.00020 0.00017 -0.00155 0.00044 0.00020 183 4XY 0.00003 0.00031 0.00151 -0.00008 -0.00085 184 4XZ 0.00029 -0.00019 -0.00150 0.00022 0.00060 185 4YZ -0.00003 -0.00053 -0.00179 -0.00002 0.00096 186 22 H 1S -0.00099 0.00045 0.00894 -0.00193 -0.00135 187 2S -0.00074 0.00025 0.03013 -0.00612 -0.01031 188 23 H 1S 0.00160 -0.00230 -0.01193 0.00234 0.00200 189 2S 0.00222 -0.00037 0.02023 0.00635 0.00005 6 7 8 9 10 6 3S 0.24263 7 3PX -0.00216 0.15165 8 3PY -0.00678 -0.01690 0.05597 9 3PZ 0.02019 -0.04903 0.01027 0.06051 10 4XX -0.00820 -0.00108 0.00054 0.00024 0.00073 11 4YY -0.00263 -0.00106 -0.00293 0.00081 0.00010 12 4ZZ -0.00056 0.00318 0.00274 -0.00107 0.00023 13 4XY 0.00481 -0.00137 -0.00037 0.00252 -0.00014 14 4XZ 0.00661 -0.00143 0.00264 0.00247 -0.00008 15 4YZ 0.00580 0.00390 -0.00027 0.00193 0.00002 16 2 C 1S 0.01278 -0.00591 -0.00757 0.00344 0.00163 17 2S 0.01321 0.00209 0.01632 -0.02951 -0.00326 18 2PX 0.01365 0.09327 0.00713 -0.04962 -0.00643 19 2PY -0.08601 -0.01785 0.00802 0.04732 0.00212 20 2PZ 0.06541 -0.07453 0.08462 -0.01070 -0.00394 21 3S -0.02935 0.01834 0.00735 -0.02738 -0.00337 22 3PX 0.00060 0.06815 -0.00811 -0.03048 -0.00278 23 3PY -0.01338 -0.01902 0.00367 0.01544 0.00138 24 3PZ 0.00584 -0.04183 0.04057 0.00376 0.00018 25 4XX -0.00138 0.00479 -0.00224 -0.00013 0.00028 26 4YY -0.00533 0.00010 -0.00298 0.00079 -0.00007 27 4ZZ 0.00809 -0.00510 0.00382 0.00264 -0.00011 28 4XY -0.00239 -0.00298 -0.00025 0.00203 0.00022 29 4XZ 0.00251 0.00777 0.00015 -0.00296 -0.00008 30 4YZ -0.00507 0.00133 -0.00007 0.00156 0.00039 31 3 C 1S -0.00416 0.00123 -0.00434 0.00895 -0.00016 32 2S -0.01474 0.00649 0.01404 -0.00691 0.00034 33 2PX 0.00450 -0.03471 0.00947 0.00891 0.00095 34 2PY -0.08300 -0.00044 0.04723 -0.00378 0.00029 35 2PZ 0.03877 0.00004 -0.01130 -0.04334 -0.00112 36 3S -0.00586 -0.00004 0.01311 0.00602 0.00077 37 3PX -0.01254 -0.02685 0.01741 0.01414 0.00137 38 3PY -0.02470 0.00116 0.00856 -0.00183 0.00004 39 3PZ 0.02134 0.01877 -0.00885 -0.02251 -0.00031 40 4XX -0.00229 0.00076 0.00196 0.00045 0.00012 41 4YY 0.00631 0.00053 -0.00491 0.00001 -0.00018 42 4ZZ -0.00209 -0.00303 0.00129 0.00089 0.00000 43 4XY 0.00060 0.00109 -0.00023 -0.00111 -0.00007 44 4XZ -0.00269 0.00654 0.00044 -0.00323 0.00005 45 4YZ 0.00460 -0.00034 -0.00278 -0.00180 -0.00020 46 4 C 1S -0.00529 0.00217 0.01333 0.00198 0.00236 47 2S 0.03378 -0.00459 -0.04230 -0.01027 -0.00503 48 2PX -0.05244 0.12755 0.00841 -0.03831 0.00160 49 2PY 0.13017 0.01003 -0.09268 0.01935 -0.00702 50 2PZ -0.01852 -0.05022 -0.00244 0.05850 0.00057 51 3S -0.00852 -0.02716 -0.01996 -0.00118 -0.00380 52 3PX -0.02712 0.09098 0.00034 -0.03523 0.00110 53 3PY 0.01997 -0.00030 -0.01909 0.01039 -0.00168 54 3PZ -0.00119 -0.03521 -0.01040 0.02964 0.00011 55 4XX -0.00381 0.00109 0.00168 0.00011 0.00030 56 4YY 0.01117 0.00074 -0.00257 0.00073 -0.00042 57 4ZZ -0.00814 -0.00085 0.00467 0.00049 0.00033 58 4XY 0.00187 0.00852 -0.00160 -0.00276 -0.00008 59 4XZ -0.00257 0.00082 0.00085 -0.00068 -0.00001 60 4YZ 0.00441 -0.00244 -0.00017 0.00293 0.00011 61 5 H 1S 0.11577 0.04010 0.03898 0.05657 -0.00180 62 2S 0.05405 0.03439 0.02733 0.04068 0.00104 63 6 H 1S -0.06095 0.00054 0.02088 0.00388 0.00092 64 2S -0.06666 -0.00461 0.03652 0.00402 0.00158 65 7 C 1S 0.00370 0.00602 -0.00447 -0.00518 -0.00066 66 2S -0.00317 -0.01417 0.00325 0.01227 0.00061 67 2PX -0.01189 0.02800 0.00275 -0.01202 0.00165 68 2PY 0.01004 -0.01610 0.00835 0.00312 0.00002 69 2PZ -0.00193 -0.01597 -0.01337 0.01790 -0.00129 70 3S 0.00821 -0.02427 0.00304 0.01346 -0.00039 71 3PX -0.00964 0.02840 0.00391 -0.01605 0.00034 72 3PY -0.00629 -0.00541 -0.00101 0.00734 0.00002 73 3PZ 0.00075 -0.01967 -0.00403 0.01213 -0.00117 74 4XX -0.00236 0.00087 -0.00058 0.00141 -0.00008 75 4YY -0.00038 -0.00146 0.00027 0.00071 0.00003 76 4ZZ 0.00305 0.00289 -0.00024 -0.00319 0.00001 77 4XY -0.00173 -0.00372 0.00115 0.00274 0.00002 78 4XZ 0.00070 -0.00418 0.00096 0.00185 0.00020 79 4YZ 0.00044 0.00507 -0.00192 -0.00278 -0.00003 80 8 H 1S 0.00830 -0.01882 0.01310 0.00259 0.00069 81 2S 0.00979 -0.02116 0.01615 -0.00044 0.00070 82 9 C 1S -0.00067 0.00773 0.00063 -0.00504 -0.00006 83 2S -0.00075 -0.01821 0.00175 0.00987 0.00021 84 2PX 0.02262 0.06761 -0.02085 -0.04931 0.00010 85 2PY -0.01521 0.01246 -0.00245 -0.00029 0.00040 86 2PZ -0.02339 -0.07820 0.02592 0.04851 0.00031 87 3S -0.02231 -0.03459 0.00908 0.02591 0.00075 88 3PX 0.01469 0.05821 -0.01997 -0.03717 0.00007 89 3PY -0.00899 0.02674 -0.00697 -0.01055 0.00014 90 3PZ -0.01220 -0.05314 0.01334 0.03475 0.00037 91 4XX -0.00077 -0.00221 0.00093 0.00121 0.00002 92 4YY 0.00033 -0.00014 -0.00067 0.00057 0.00000 93 4ZZ 0.00091 0.00317 -0.00010 -0.00225 -0.00002 94 4XY -0.00060 0.00114 0.00033 -0.00015 0.00009 95 4XZ 0.00226 0.00002 -0.00093 -0.00079 -0.00003 96 4YZ 0.00037 -0.00042 -0.00087 0.00063 -0.00009 97 10 H 1S 0.01335 0.01326 -0.00866 -0.00930 -0.00039 98 2S 0.01742 0.03322 -0.01743 -0.01864 -0.00061 99 11 H 1S 0.05302 0.00003 -0.03213 0.00200 -0.00044 100 2S 0.05813 0.00484 -0.04574 -0.00257 -0.00116 101 12 H 1S -0.05312 -0.00106 -0.00118 0.01394 -0.00060 102 2S -0.04920 -0.00731 -0.00799 0.01956 -0.00026 103 13 C 1S 0.01248 -0.00588 -0.00317 -0.00123 -0.00038 104 2S -0.02235 0.01420 0.00522 0.00107 0.00064 105 2PX -0.06966 0.03362 0.01422 0.01598 0.00049 106 2PY -0.01786 -0.01176 -0.00793 0.01681 -0.00010 107 2PZ -0.03526 0.01572 0.02161 -0.00139 0.00080 108 3S -0.05638 0.02651 0.02060 0.00189 0.00192 109 3PX -0.03816 0.01487 0.01107 0.00912 0.00037 110 3PY -0.01494 -0.02086 0.00081 0.01717 -0.00003 111 3PZ -0.01623 0.00656 0.01147 -0.00088 0.00042 112 4XX -0.00087 -0.00170 0.00214 0.00058 0.00006 113 4YY 0.00088 0.00174 -0.00177 -0.00001 0.00000 114 4ZZ 0.00216 0.00006 -0.00069 -0.00135 -0.00008 115 4XY 0.00154 -0.00141 -0.00023 -0.00084 0.00004 116 4XZ -0.00247 0.00138 0.00079 -0.00025 -0.00001 117 4YZ -0.00070 0.00015 -0.00128 0.00051 0.00007 118 14 H 1S 0.01454 0.00264 -0.01178 -0.00439 -0.00018 119 2S 0.02242 -0.00207 -0.01604 -0.00480 -0.00045 120 15 H 1S 0.02435 -0.01615 0.00459 -0.00855 0.00035 121 2S 0.02282 -0.03616 0.00886 0.00296 0.00026 122 16 C 1S 0.00497 -0.00820 0.00493 -0.00282 -0.00098 123 2S -0.00998 0.01798 -0.00985 0.00389 0.00167 124 2PX 0.01025 -0.01466 -0.01903 -0.00189 0.00169 125 2PY 0.01171 0.00638 0.00542 -0.00907 0.00109 126 2PZ -0.03444 0.02450 -0.03376 0.01132 0.00327 127 3S 0.01485 0.05355 -0.01985 -0.01203 0.00211 128 3PX 0.00858 -0.01245 -0.00465 0.00424 0.00127 129 3PY -0.00719 0.01459 0.00667 -0.00405 0.00098 130 3PZ -0.00783 0.00631 -0.01511 0.00469 0.00182 131 4XX -0.00105 0.00469 -0.00162 -0.00118 -0.00005 132 4YY -0.00246 0.00025 -0.00015 0.00103 0.00005 133 4ZZ 0.00364 -0.00504 0.00307 -0.00062 -0.00008 134 4XY 0.00146 -0.00170 -0.00118 0.00004 0.00004 135 4XZ 0.00118 -0.00144 -0.00020 -0.00109 -0.00001 136 4YZ -0.00087 -0.00046 -0.00139 0.00100 0.00012 137 17 H 1S 0.02423 -0.01830 0.02400 -0.00800 -0.00105 138 2S 0.02857 -0.04467 0.03128 -0.00484 -0.00112 139 18 H 1S -0.01728 0.03145 -0.00170 0.00130 0.00027 140 2S -0.01793 0.02117 0.00009 0.00605 -0.00046 141 19 O 1S 0.00490 0.00064 0.00020 -0.00270 -0.00013 142 2S -0.01366 -0.00343 0.00080 0.00772 0.00054 143 2PX -0.02697 0.01019 0.00306 0.01112 -0.00269 144 2PY -0.00629 0.01011 -0.00193 -0.00942 -0.00040 145 2PZ 0.05891 0.00546 -0.01076 -0.04176 0.00202 146 3S -0.01449 -0.00853 0.00021 0.00974 0.00096 147 3PX -0.02288 0.00576 0.00221 0.01068 -0.00204 148 3PY -0.00361 0.01271 -0.00189 -0.00949 -0.00038 149 3PZ 0.03959 0.00881 -0.00652 -0.03167 0.00158 150 4XX 0.00096 -0.00025 -0.00032 -0.00011 -0.00003 151 4YY 0.00037 -0.00166 0.00017 0.00097 0.00001 152 4ZZ -0.00041 0.00065 0.00041 -0.00026 -0.00001 153 4XY 0.00093 -0.00017 -0.00034 -0.00028 0.00013 154 4XZ -0.00099 -0.00182 0.00046 0.00109 0.00007 155 4YZ -0.00221 0.00088 0.00028 0.00114 -0.00008 156 20 O 1S -0.00424 0.00107 0.00031 0.00230 0.00013 157 2S 0.01273 -0.00207 -0.00219 -0.00609 -0.00050 158 2PX -0.00872 -0.01952 0.00155 0.01633 -0.00013 159 2PY 0.00451 -0.00554 0.00350 -0.00195 0.00004 160 2PZ -0.00469 0.03479 0.00099 -0.01230 -0.00022 161 3S 0.01455 -0.00489 0.00039 -0.00582 -0.00068 162 3PX -0.00550 -0.02067 0.00185 0.01442 0.00007 163 3PY 0.00486 -0.01016 0.00349 0.00113 0.00005 164 3PZ 0.00078 0.03512 -0.00227 -0.01583 -0.00020 165 4XX -0.00024 -0.00165 0.00050 0.00096 -0.00001 166 4YY 0.00045 -0.00083 -0.00010 0.00028 0.00000 167 4ZZ -0.00025 0.00234 -0.00086 -0.00117 -0.00001 168 4XY 0.00012 -0.00066 -0.00007 0.00049 -0.00002 169 4XZ 0.00068 -0.00037 -0.00041 -0.00014 -0.00001 170 4YZ -0.00011 0.00029 0.00014 0.00003 -0.00001 171 21 C 1S 0.00278 0.00433 0.00069 -0.00205 -0.00038 172 2S 0.00069 -0.01185 0.00023 0.00371 0.00033 173 2PX -0.00109 0.00798 -0.00118 -0.00208 -0.00051 174 2PY 0.00607 -0.00036 -0.00190 -0.00275 0.00012 175 2PZ -0.01426 -0.01196 -0.00310 0.00438 0.00119 176 3S 0.00050 -0.02301 0.00015 0.00798 0.00015 177 3PX -0.00188 -0.01383 0.00185 0.00744 -0.00028 178 3PY 0.00593 0.00268 -0.00149 -0.00332 -0.00009 179 3PZ 0.00158 -0.01127 -0.00232 -0.00136 0.00068 180 4XX 0.00201 0.00223 -0.00029 -0.00179 0.00003 181 4YY 0.00062 0.00089 -0.00002 -0.00067 -0.00006 182 4ZZ -0.00253 -0.00198 0.00022 0.00198 0.00000 183 4XY -0.00127 0.00106 0.00020 -0.00001 -0.00009 184 4XZ -0.00015 -0.00128 0.00017 0.00073 0.00001 185 4YZ 0.00150 -0.00111 -0.00004 -0.00055 0.00006 186 22 H 1S 0.00666 0.00962 -0.00133 -0.00675 -0.00012 187 2S 0.01058 0.02846 -0.00407 -0.01853 0.00017 188 23 H 1S -0.01365 -0.01161 -0.00061 0.00851 0.00064 189 2S -0.02227 0.00687 0.00110 0.00883 0.00021 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00051 0.00107 13 4XY -0.00010 0.00022 0.00080 14 4XZ -0.00031 0.00016 0.00004 0.00070 15 4YZ -0.00004 0.00009 0.00037 0.00036 0.00133 16 2 C 1S 0.00121 -0.00344 0.00174 -0.00189 0.00475 17 2S -0.00325 0.00626 -0.00343 0.00380 -0.00878 18 2PX -0.00101 0.00537 0.00468 -0.00863 -0.00518 19 2PY 0.01298 -0.00852 -0.00069 -0.00418 -0.00230 20 2PZ -0.00341 -0.00383 -0.00554 0.00361 -0.00841 21 3S -0.00263 0.00717 -0.00320 0.00087 -0.01073 22 3PX -0.00162 0.00463 0.00401 -0.00450 -0.00186 23 3PY 0.00408 -0.00326 -0.00028 -0.00020 -0.00055 24 3PZ -0.00088 -0.00351 -0.00417 0.00251 -0.00324 25 4XX -0.00018 0.00016 0.00023 -0.00015 0.00055 26 4YY 0.00092 -0.00064 -0.00014 -0.00047 -0.00035 27 4ZZ -0.00041 0.00009 0.00024 0.00039 0.00029 28 4XY 0.00008 -0.00007 0.00000 0.00021 -0.00001 29 4XZ -0.00025 0.00026 -0.00021 0.00031 0.00030 30 4YZ -0.00012 0.00036 0.00020 0.00003 0.00041 31 3 C 1S -0.00103 0.00004 -0.00036 -0.00025 -0.00202 32 2S 0.00209 -0.00018 0.00082 0.00047 0.00425 33 2PX 0.00249 -0.00180 -0.00703 0.00157 0.00517 34 2PY 0.00427 -0.00073 -0.00033 0.00064 0.00608 35 2PZ 0.00239 0.00265 0.00783 0.00025 0.00550 36 3S 0.00178 0.00033 0.00039 0.00106 0.00700 37 3PX 0.00127 -0.00174 -0.00546 0.00189 0.00258 38 3PY 0.00121 0.00037 -0.00068 0.00029 0.00331 39 3PZ -0.00035 0.00244 0.00502 0.00034 0.00233 40 4XX -0.00011 0.00001 -0.00034 0.00002 -0.00012 41 4YY -0.00005 -0.00023 -0.00002 -0.00011 -0.00015 42 4ZZ 0.00017 0.00009 0.00028 -0.00002 -0.00014 43 4XY 0.00010 -0.00001 -0.00017 -0.00005 0.00021 44 4XZ 0.00011 -0.00004 -0.00040 0.00006 0.00012 45 4YZ 0.00035 -0.00029 0.00014 -0.00005 0.00026 46 4 C 1S -0.00668 0.00304 0.00008 0.00048 0.00018 47 2S 0.01180 -0.00672 -0.00011 -0.00127 0.00044 48 2PX 0.00003 -0.00027 -0.01358 0.00060 -0.00002 49 2PY 0.00554 -0.01087 -0.00045 -0.00228 0.00157 50 2PZ -0.00113 -0.00004 -0.00026 -0.00061 -0.01298 51 3S 0.01117 -0.00814 -0.00187 -0.00257 -0.00441 52 3PX 0.00073 -0.00084 -0.00851 0.00082 0.00244 53 3PY 0.00257 -0.00467 -0.00161 -0.00084 -0.00017 54 3PZ 0.00073 0.00049 0.00276 -0.00068 -0.00293 55 4XX -0.00042 0.00033 0.00008 -0.00001 -0.00011 56 4YY -0.00017 -0.00011 0.00011 0.00015 -0.00006 57 4ZZ -0.00011 0.00032 -0.00027 0.00006 0.00004 58 4XY -0.00011 0.00027 0.00030 -0.00010 0.00051 59 4XZ 0.00015 0.00006 0.00010 0.00002 -0.00022 60 4YZ 0.00006 -0.00004 0.00051 0.00022 0.00087 61 5 H 1S -0.00369 0.00495 0.00646 0.00806 0.01185 62 2S -0.00319 0.00544 0.00613 0.00591 0.01139 63 6 H 1S 0.00186 0.00082 -0.00441 0.00000 -0.00763 64 2S -0.00142 0.00207 -0.00466 0.00043 -0.00811 65 7 C 1S -0.00014 -0.00095 -0.00079 0.00040 0.00017 66 2S -0.00023 0.00085 0.00130 -0.00101 -0.00015 67 2PX 0.00236 -0.00518 -0.00519 0.00317 0.00097 68 2PY -0.00063 0.00172 0.00095 -0.00036 0.00002 69 2PZ -0.00245 0.00541 0.00557 -0.00468 -0.00106 70 3S -0.00240 0.00309 0.00198 -0.00130 -0.00222 71 3PX 0.00145 -0.00327 -0.00442 0.00201 -0.00020 72 3PY 0.00041 0.00110 0.00222 -0.00109 0.00055 73 3PZ -0.00168 0.00335 0.00330 -0.00287 -0.00174 74 4XX -0.00002 0.00039 0.00020 -0.00002 0.00005 75 4YY 0.00011 -0.00018 -0.00003 0.00003 -0.00002 76 4ZZ -0.00006 -0.00014 -0.00015 0.00001 0.00002 77 4XY -0.00005 -0.00003 -0.00004 0.00002 0.00003 78 4XZ 0.00009 -0.00035 -0.00013 0.00009 0.00003 79 4YZ -0.00001 -0.00005 0.00006 -0.00006 -0.00005 80 8 H 1S 0.00042 -0.00093 -0.00115 0.00101 0.00019 81 2S 0.00074 -0.00247 -0.00310 0.00160 -0.00007 82 9 C 1S -0.00009 0.00010 -0.00001 0.00010 -0.00009 83 2S 0.00011 -0.00029 0.00018 -0.00010 -0.00039 84 2PX 0.00019 -0.00115 -0.00039 0.00098 -0.00013 85 2PY 0.00065 -0.00164 -0.00093 0.00008 0.00005 86 2PZ -0.00022 0.00113 -0.00042 -0.00096 0.00009 87 3S 0.00167 -0.00073 0.00095 -0.00082 0.00123 88 3PX 0.00038 -0.00053 -0.00035 0.00030 0.00114 89 3PY 0.00091 -0.00069 0.00045 -0.00034 0.00103 90 3PZ 0.00019 0.00076 0.00053 -0.00073 0.00091 91 4XX 0.00001 0.00007 -0.00013 0.00005 0.00002 92 4YY -0.00002 0.00000 0.00010 -0.00004 -0.00007 93 4ZZ 0.00001 -0.00008 -0.00011 0.00006 0.00007 94 4XY 0.00010 -0.00027 -0.00032 0.00015 0.00003 95 4XZ -0.00008 0.00007 0.00032 -0.00004 -0.00014 96 4YZ -0.00011 0.00029 0.00035 -0.00021 -0.00004 97 10 H 1S -0.00036 0.00072 0.00146 -0.00027 -0.00024 98 2S -0.00045 0.00125 0.00248 -0.00080 0.00035 99 11 H 1S -0.00130 -0.00064 -0.00023 -0.00039 -0.00182 100 2S -0.00118 -0.00078 0.00036 -0.00097 -0.00228 101 12 H 1S 0.00793 -0.00349 -0.00137 -0.00270 -0.00524 102 2S 0.00859 -0.00615 -0.00141 -0.00334 -0.00307 103 13 C 1S -0.00018 0.00013 0.00024 -0.00007 0.00013 104 2S 0.00034 -0.00028 -0.00062 0.00011 -0.00062 105 2PX -0.00026 0.00024 0.00068 -0.00010 -0.00126 106 2PY 0.00182 -0.00126 0.00109 -0.00049 -0.00002 107 2PZ -0.00076 0.00006 -0.00085 0.00046 -0.00076 108 3S 0.00215 -0.00218 -0.00313 0.00074 -0.00090 109 3PX -0.00049 0.00050 0.00052 -0.00013 -0.00146 110 3PY 0.00219 -0.00157 0.00088 -0.00068 0.00000 111 3PZ -0.00025 -0.00027 -0.00014 0.00024 -0.00076 112 4XX 0.00001 -0.00004 -0.00036 0.00004 0.00012 113 4YY -0.00009 0.00002 0.00003 0.00000 -0.00009 114 4ZZ 0.00003 0.00008 0.00036 -0.00002 0.00009 115 4XY -0.00007 0.00015 -0.00005 0.00017 0.00022 116 4XZ 0.00005 0.00000 0.00013 0.00000 0.00008 117 4YZ -0.00002 0.00008 -0.00005 0.00012 0.00017 118 14 H 1S 0.00010 0.00058 0.00104 0.00002 0.00066 119 2S -0.00011 0.00103 0.00296 0.00000 0.00108 120 15 H 1S -0.00027 0.00003 -0.00188 0.00066 0.00074 121 2S -0.00052 0.00046 -0.00177 0.00072 0.00086 122 16 C 1S 0.00075 -0.00098 0.00015 -0.00102 -0.00091 123 2S -0.00154 0.00151 -0.00019 0.00218 0.00193 124 2PX -0.00303 0.00433 -0.00107 0.00556 0.00337 125 2PY -0.00117 0.00113 -0.00139 0.00178 0.00224 126 2PZ -0.00264 0.00325 -0.00069 0.00450 0.00243 127 3S -0.00428 0.00294 0.00065 0.00315 0.00360 128 3PX -0.00170 0.00205 -0.00010 0.00319 0.00271 129 3PY 0.00023 -0.00019 -0.00123 0.00096 0.00219 130 3PZ -0.00134 0.00089 -0.00027 0.00235 0.00141 131 4XX -0.00020 0.00045 0.00022 -0.00019 0.00001 132 4YY 0.00035 -0.00027 -0.00008 -0.00009 -0.00004 133 4ZZ -0.00006 -0.00024 -0.00024 0.00016 -0.00019 134 4XY 0.00010 0.00004 -0.00007 0.00014 0.00004 135 4XZ -0.00022 0.00019 -0.00017 0.00031 -0.00009 136 4YZ 0.00005 0.00001 -0.00005 0.00016 0.00002 137 17 H 1S 0.00028 -0.00148 -0.00073 -0.00071 -0.00061 138 2S 0.00047 -0.00273 -0.00154 -0.00032 -0.00189 139 18 H 1S -0.00011 0.00012 0.00102 -0.00165 -0.00019 140 2S -0.00014 0.00121 0.00241 -0.00261 -0.00062 141 19 O 1S 0.00023 0.00055 0.00003 -0.00001 -0.00002 142 2S -0.00026 -0.00102 -0.00016 -0.00007 -0.00012 143 2PX 0.00052 0.00373 0.00198 0.00001 -0.00046 144 2PY -0.00072 -0.00118 -0.00006 0.00039 -0.00013 145 2PZ -0.00105 -0.00490 -0.00230 -0.00007 0.00004 146 3S -0.00009 -0.00206 0.00026 0.00072 0.00075 147 3PX 0.00013 0.00316 0.00174 -0.00043 -0.00077 148 3PY -0.00055 -0.00072 -0.00042 0.00019 -0.00010 149 3PZ -0.00049 -0.00412 -0.00240 0.00029 0.00005 150 4XX -0.00010 0.00012 0.00014 -0.00015 -0.00005 151 4YY 0.00006 0.00005 -0.00002 -0.00002 -0.00006 152 4ZZ 0.00004 -0.00003 -0.00017 0.00011 0.00002 153 4XY -0.00002 -0.00013 -0.00006 -0.00002 0.00005 154 4XZ 0.00004 -0.00007 -0.00003 0.00006 -0.00001 155 4YZ 0.00008 0.00014 0.00004 0.00004 0.00002 156 20 O 1S 0.00004 -0.00003 -0.00032 -0.00006 0.00017 157 2S -0.00016 0.00010 0.00082 0.00002 -0.00023 158 2PX 0.00062 0.00002 -0.00151 -0.00016 0.00106 159 2PY -0.00048 0.00048 0.00011 -0.00004 0.00002 160 2PZ -0.00039 -0.00145 0.00079 0.00029 -0.00063 161 3S -0.00061 -0.00024 0.00105 0.00055 -0.00136 162 3PX 0.00052 0.00007 -0.00101 -0.00023 0.00104 163 3PY -0.00050 0.00032 0.00031 0.00013 -0.00028 164 3PZ -0.00023 -0.00108 0.00054 0.00033 -0.00033 165 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 166 4YY 0.00000 0.00004 0.00007 -0.00005 0.00002 167 4ZZ 0.00003 0.00004 0.00001 -0.00003 0.00005 168 4XY 0.00002 0.00003 -0.00002 0.00000 0.00006 169 4XZ -0.00002 0.00002 0.00011 0.00000 -0.00004 170 4YZ -0.00004 0.00000 0.00010 -0.00003 -0.00002 171 21 C 1S -0.00006 -0.00010 -0.00008 0.00019 0.00006 172 2S -0.00015 0.00010 0.00037 -0.00028 -0.00022 173 2PX 0.00003 -0.00044 -0.00010 0.00026 0.00010 174 2PY 0.00019 0.00025 0.00010 -0.00022 -0.00022 175 2PZ -0.00013 -0.00055 0.00020 0.00000 -0.00046 176 3S -0.00003 0.00026 0.00081 -0.00058 -0.00051 177 3PX 0.00006 0.00010 0.00066 0.00011 -0.00032 178 3PY -0.00013 0.00031 0.00045 -0.00012 0.00010 179 3PZ -0.00010 -0.00121 0.00029 0.00011 -0.00055 180 4XX -0.00003 -0.00015 -0.00008 0.00000 0.00003 181 4YY -0.00001 -0.00005 -0.00001 0.00001 0.00001 182 4ZZ 0.00005 0.00020 0.00005 -0.00001 0.00000 183 4XY -0.00001 0.00010 0.00011 0.00000 -0.00005 184 4XZ 0.00002 0.00004 0.00004 -0.00001 -0.00002 185 4YZ -0.00003 -0.00014 -0.00012 0.00002 0.00005 186 22 H 1S -0.00009 -0.00067 -0.00028 0.00013 0.00012 187 2S -0.00015 -0.00148 -0.00111 0.00034 0.00039 188 23 H 1S -0.00002 0.00050 0.00026 -0.00018 -0.00016 189 2S 0.00001 0.00171 -0.00035 -0.00007 0.00057 16 17 18 19 20 16 2 C 1S 2.05517 17 2S -0.05942 0.32316 18 2PX -0.00083 -0.00633 0.35991 19 2PY -0.00258 -0.00129 0.01403 0.40873 20 2PZ -0.00441 0.01067 0.03382 -0.02219 0.38743 21 3S -0.20448 0.29257 0.05712 -0.00198 -0.00927 22 3PX -0.00418 0.00218 0.18734 -0.02392 -0.03752 23 3PY 0.00976 0.00723 -0.02974 0.13854 -0.00261 24 3PZ 0.00873 -0.01517 -0.04670 0.00757 0.17818 25 4XX -0.01219 -0.01140 -0.00059 -0.00678 -0.00935 26 4YY -0.01817 0.00144 0.00401 0.02139 -0.00295 27 4ZZ -0.01332 -0.00799 -0.00182 -0.00895 0.00877 28 4XY -0.00134 0.00303 -0.00845 0.00336 -0.00299 29 4XZ -0.00254 0.00564 -0.00235 -0.00557 -0.00254 30 4YZ 0.00138 -0.00309 -0.00335 -0.00093 -0.01143 31 3 C 1S -0.00469 0.00636 0.00324 -0.01023 -0.00350 32 2S 0.00636 -0.01996 -0.00537 0.02833 0.00999 33 2PX 0.00325 -0.00537 -0.09220 0.02239 0.03270 34 2PY 0.01023 -0.02834 -0.02244 0.03697 0.01931 35 2PZ -0.00352 0.01002 0.03278 -0.01933 -0.06338 36 3S 0.02940 -0.02953 -0.02398 0.03314 -0.01947 37 3PX 0.00261 -0.00471 -0.08135 0.02645 0.04051 38 3PY 0.01155 -0.00747 -0.01626 -0.00953 -0.01710 39 3PZ -0.00265 0.00941 0.02861 -0.01995 -0.05372 40 4XX -0.00042 -0.00018 -0.00141 0.00105 0.00171 41 4YY -0.00082 0.00050 0.00117 -0.00130 -0.00176 42 4ZZ -0.00045 -0.00023 0.00098 0.00050 -0.00029 43 4XY -0.00010 0.00026 -0.00047 -0.00065 -0.00105 44 4XZ 0.00001 0.00058 -0.00119 -0.00017 0.00080 45 4YZ 0.00036 -0.00054 -0.00108 0.00065 -0.00213 46 4 C 1S -0.00342 0.00802 0.00172 -0.01132 0.00913 47 2S 0.00815 -0.01988 -0.00479 0.02668 -0.02982 48 2PX -0.00516 0.01445 -0.02582 -0.00557 0.02078 49 2PY 0.01256 -0.03328 -0.00433 0.03313 -0.03491 50 2PZ -0.00253 0.00779 0.01378 -0.00494 0.01228 51 3S -0.00416 -0.01474 0.00444 0.08299 0.03878 52 3PX 0.00124 0.00649 -0.03467 0.00041 0.00000 53 3PY 0.00435 -0.01404 -0.00949 0.04723 0.01129 54 3PZ 0.00896 -0.00691 0.00893 0.00377 -0.04334 55 4XX -0.00016 0.00034 0.00095 -0.00029 -0.00111 56 4YY -0.00102 0.00209 0.00249 -0.00426 0.00238 57 4ZZ 0.00004 -0.00018 -0.00180 0.00073 0.00265 58 4XY 0.00036 -0.00082 0.00704 -0.00032 -0.00783 59 4XZ -0.00025 0.00047 0.00157 -0.00064 0.00026 60 4YZ 0.00202 -0.00425 -0.00516 0.00608 -0.00551 61 5 H 1S 0.01297 -0.02822 -0.01428 0.00409 -0.04329 62 2S 0.01894 -0.03426 -0.03408 -0.00003 -0.09303 63 6 H 1S -0.00731 0.01725 0.00227 -0.01457 0.03409 64 2S -0.01235 0.02531 0.00659 -0.03004 0.07009 65 7 C 1S -0.00147 0.00181 -0.01369 0.00686 0.00690 66 2S 0.00119 -0.01430 0.02016 -0.00737 -0.01365 67 2PX 0.00633 -0.00725 -0.10802 0.04575 0.07685 68 2PY 0.00003 -0.00337 0.03208 -0.02359 -0.01701 69 2PZ -0.01081 0.01516 0.10706 -0.03460 -0.08735 70 3S 0.01521 0.00284 0.05577 -0.05150 -0.00670 71 3PX -0.00393 0.00875 -0.05405 0.02836 0.06206 72 3PY 0.00195 -0.00948 0.03173 0.01021 -0.03240 73 3PZ -0.00016 0.01058 0.07627 -0.02506 -0.03962 74 4XX -0.00156 0.00291 0.00342 -0.00280 -0.00655 75 4YY 0.00014 -0.00121 -0.00213 0.00335 0.00171 76 4ZZ -0.00017 -0.00024 -0.00024 -0.00073 0.00275 77 4XY 0.00075 -0.00183 -0.00244 -0.00112 0.00236 78 4XZ 0.00159 -0.00366 -0.00738 0.00300 0.00459 79 4YZ -0.00090 0.00218 0.00148 0.00141 -0.00159 80 8 H 1S 0.00680 -0.01583 -0.01708 -0.00025 0.02380 81 2S 0.00742 -0.01333 -0.04586 0.01007 0.05282 82 9 C 1S -0.00125 0.00387 0.00399 -0.00599 -0.00304 83 2S 0.00320 -0.00360 -0.01066 0.00962 0.00924 84 2PX -0.00538 0.01635 -0.00172 -0.00606 -0.00330 85 2PY 0.00259 -0.00596 -0.02277 0.02097 0.01508 86 2PZ 0.00613 -0.01546 -0.00826 0.00662 0.00790 87 3S 0.00087 -0.02500 -0.01083 0.05317 -0.00592 88 3PX -0.00354 0.00996 0.00227 -0.00635 -0.02216 89 3PY -0.00036 -0.00595 0.00201 0.01890 -0.01448 90 3PZ 0.00353 -0.01870 -0.00690 0.00779 -0.00844 91 4XX -0.00016 -0.00002 -0.00069 -0.00030 0.00052 92 4YY 0.00000 0.00005 0.00061 -0.00002 -0.00080 93 4ZZ -0.00018 0.00085 -0.00095 -0.00049 0.00065 94 4XY 0.00032 -0.00024 -0.00565 0.00277 0.00410 95 4XZ -0.00011 0.00052 0.00240 -0.00128 -0.00226 96 4YZ -0.00055 0.00045 0.00618 -0.00233 -0.00475 97 10 H 1S -0.00262 0.00593 0.02054 -0.01057 -0.01596 98 2S -0.00401 0.00650 0.03686 -0.01929 -0.04082 99 11 H 1S -0.00246 0.00741 0.00510 -0.00904 -0.00793 100 2S -0.00333 0.01314 0.01570 -0.02515 -0.02841 101 12 H 1S -0.05970 0.11308 0.03694 0.26255 -0.02390 102 2S -0.01326 0.02695 0.02510 0.24076 -0.00309 103 13 C 1S -0.00187 0.00452 -0.00289 -0.00978 -0.00497 104 2S 0.00486 -0.00923 0.01170 0.01892 0.01164 105 2PX 0.00268 -0.01217 0.01586 0.00679 0.01118 106 2PY 0.00986 -0.02595 0.02943 0.03480 0.01198 107 2PZ 0.00286 -0.00838 0.00829 0.00531 0.00900 108 3S -0.00390 -0.01093 -0.01755 0.08171 0.03862 109 3PX -0.00100 -0.00567 0.01492 0.00186 0.01235 110 3PY 0.00654 -0.02138 0.01648 0.05323 0.01641 111 3PZ -0.00050 -0.00555 0.00326 0.00787 0.00946 112 4XX 0.00020 -0.00051 -0.00289 0.00128 0.00231 113 4YY -0.00053 0.00086 0.00021 -0.00202 -0.00245 114 4ZZ -0.00032 0.00078 0.00140 -0.00089 -0.00142 115 4XY -0.00129 0.00291 -0.00461 -0.00393 -0.00428 116 4XZ 0.00019 -0.00071 0.00102 0.00055 0.00065 117 4YZ -0.00090 0.00179 -0.00474 -0.00235 -0.00258 118 14 H 1S -0.00401 0.01066 -0.00791 -0.01046 -0.01465 119 2S -0.00549 0.01189 -0.00434 -0.02110 -0.02892 120 15 H 1S -0.00202 0.00886 -0.02408 -0.00483 -0.00172 121 2S -0.00282 0.00867 -0.03116 -0.01341 -0.00246 122 16 C 1S 0.01250 -0.02354 0.04267 0.02956 0.03884 123 2S -0.02433 0.03980 -0.08670 -0.05428 -0.07988 124 2PX -0.05303 0.11358 -0.14638 -0.10209 -0.15097 125 2PY -0.02380 0.05006 -0.09921 -0.03154 -0.05996 126 2PZ -0.03924 0.07933 -0.13827 -0.06947 -0.09256 127 3S 0.00929 0.01815 -0.08624 -0.11301 -0.09945 128 3PX -0.00931 0.03451 -0.08047 -0.05041 -0.07009 129 3PY -0.00488 0.00854 -0.05488 0.00409 -0.02524 130 3PZ -0.00594 0.02440 -0.07523 -0.03305 -0.03484 131 4XX -0.00213 0.00318 0.00624 -0.00424 -0.00682 132 4YY 0.00069 -0.00219 0.00193 0.01004 0.00169 133 4ZZ -0.00060 0.00058 -0.00417 -0.00135 0.01000 134 4XY -0.00337 0.00623 -0.00483 0.00287 -0.00612 135 4XZ -0.00443 0.00882 -0.00638 -0.00589 -0.00120 136 4YZ -0.00256 0.00459 -0.00614 0.00225 -0.00225 137 17 H 1S 0.00832 -0.01858 0.01155 0.00246 0.03483 138 2S 0.01288 -0.02369 0.00273 0.01113 0.08427 139 18 H 1S 0.00792 -0.02370 0.02677 0.00440 0.00954 140 2S 0.01211 -0.03000 0.06959 0.00602 0.00579 141 19 O 1S -0.00086 0.00348 0.00873 -0.00063 -0.00199 142 2S 0.00224 -0.00651 -0.01884 0.00085 0.00621 143 2PX -0.01186 0.02131 0.07648 -0.01692 -0.03520 144 2PY 0.00215 -0.00272 -0.00689 -0.00369 0.00322 145 2PZ 0.01175 -0.01620 -0.06909 0.01998 0.04090 146 3S 0.00145 -0.01677 -0.05077 0.00542 0.00301 147 3PX -0.00829 0.01904 0.06640 -0.01536 -0.02830 148 3PY 0.00122 0.00006 -0.00042 -0.00448 0.00370 149 3PZ 0.00999 -0.01248 -0.06013 0.01975 0.04047 150 4XX -0.00002 0.00011 0.00361 -0.00142 -0.00196 151 4YY -0.00012 0.00102 0.00006 0.00088 0.00052 152 4ZZ 0.00018 0.00085 -0.00105 -0.00005 0.00179 153 4XY 0.00045 -0.00109 -0.00311 0.00056 0.00081 154 4XZ 0.00021 -0.00075 -0.00244 0.00031 0.00115 155 4YZ -0.00044 0.00075 0.00161 0.00010 -0.00113 156 20 O 1S -0.00019 -0.00114 -0.00169 0.00107 0.00057 157 2S 0.00003 0.00175 0.00716 -0.00299 -0.00535 158 2PX 0.00139 -0.00859 -0.00725 0.00762 0.00555 159 2PY 0.00004 0.00065 0.00416 -0.00762 -0.00340 160 2PZ -0.00020 0.00559 -0.00812 0.00585 0.00566 161 3S 0.00213 0.00638 0.00237 -0.00662 0.01287 162 3PX 0.00124 -0.00946 -0.00689 0.00748 0.00101 163 3PY 0.00053 0.00105 -0.00004 -0.00707 0.00141 164 3PZ -0.00087 0.00633 -0.00493 0.00343 0.00113 165 4XX 0.00024 -0.00066 -0.00022 0.00022 -0.00014 166 4YY -0.00017 -0.00029 0.00086 -0.00009 -0.00120 167 4ZZ -0.00040 0.00017 0.00180 -0.00054 -0.00166 168 4XY -0.00005 -0.00030 0.00024 -0.00011 -0.00041 169 4XZ -0.00005 0.00014 0.00062 -0.00026 -0.00041 170 4YZ 0.00002 0.00008 0.00079 -0.00033 -0.00059 171 21 C 1S 0.00025 0.00026 -0.00137 -0.00015 0.00016 172 2S -0.00006 0.00034 0.00338 -0.00054 0.00017 173 2PX 0.00108 -0.00207 -0.00740 0.00092 0.00238 174 2PY -0.00068 0.00108 0.00753 0.00106 -0.00085 175 2PZ 0.00007 0.00003 -0.00723 0.00215 0.00455 176 3S -0.00128 -0.00122 0.01091 0.00003 -0.00056 177 3PX 0.00068 0.00013 -0.00125 0.00021 0.00391 178 3PY -0.00003 -0.00068 0.00936 -0.00263 -0.00552 179 3PZ 0.00106 -0.00181 -0.01789 0.00420 0.01281 180 4XX 0.00048 -0.00042 -0.00239 0.00028 0.00103 181 4YY 0.00013 -0.00008 0.00003 0.00012 0.00030 182 4ZZ -0.00039 0.00057 0.00261 -0.00066 -0.00122 183 4XY -0.00036 0.00077 0.00255 -0.00083 -0.00134 184 4XZ -0.00011 0.00007 0.00005 0.00024 -0.00013 185 4YZ 0.00054 -0.00090 -0.00280 0.00054 0.00144 186 22 H 1S 0.00160 -0.00198 -0.01044 0.00157 0.00437 187 2S 0.00238 -0.00252 -0.02213 0.00339 0.00787 188 23 H 1S -0.00138 0.00168 0.00775 -0.00188 -0.00412 189 2S -0.00283 0.00406 0.02169 -0.00690 -0.01855 21 22 23 24 25 21 3S 0.31797 22 3PX 0.03832 0.11482 23 3PY -0.01288 -0.02644 0.06071 24 3PZ -0.03447 -0.05047 0.00949 0.10184 25 4XX -0.00907 0.00211 -0.00270 -0.00364 0.00135 26 4YY 0.00397 0.00050 0.00646 -0.00111 -0.00047 27 4ZZ -0.00870 -0.00204 -0.00220 0.00397 0.00016 28 4XY 0.00148 -0.00372 0.00224 0.00024 -0.00013 29 4XZ 0.00416 0.00028 -0.00184 -0.00075 0.00008 30 4YZ -0.00280 0.00021 -0.00009 -0.00411 0.00041 31 3 C 1S 0.02939 0.00261 -0.01154 -0.00265 -0.00042 32 2S -0.02951 -0.00469 0.00746 0.00940 -0.00018 33 2PX -0.02408 -0.08132 0.01625 0.02854 -0.00141 34 2PY -0.03317 -0.02648 -0.00954 0.01996 -0.00105 35 2PZ -0.01936 0.04054 0.01709 -0.05374 0.00171 36 3S -0.04428 -0.01867 0.00752 -0.00405 -0.00027 37 3PX -0.01877 -0.06715 0.01350 0.03563 -0.00180 38 3PY -0.00755 -0.01350 -0.01262 -0.00604 -0.00016 39 3PZ -0.00400 0.03567 0.00606 -0.03685 0.00125 40 4XX -0.00027 -0.00180 0.00016 0.00125 0.00003 41 4YY 0.00050 0.00098 0.00015 -0.00130 -0.00005 42 4ZZ 0.00045 0.00094 0.00038 -0.00036 0.00008 43 4XY 0.00013 -0.00097 -0.00051 -0.00082 0.00009 44 4XZ 0.00016 -0.00065 -0.00016 0.00155 0.00005 45 4YZ -0.00203 -0.00055 0.00099 -0.00193 0.00002 46 4 C 1S 0.00717 0.00302 -0.00322 0.00560 0.00026 47 2S -0.01961 -0.00421 0.00943 -0.01570 -0.00046 48 2PX 0.02327 -0.02813 -0.01000 0.03671 0.00142 49 2PY -0.02827 -0.01660 -0.00440 -0.02507 -0.00176 50 2PZ 0.04655 0.01667 -0.00293 0.01452 -0.00015 51 3S -0.00582 -0.01259 0.02467 0.02132 -0.00229 52 3PX -0.00014 -0.02682 -0.00113 0.01872 0.00076 53 3PY -0.01313 -0.01741 0.00855 0.00883 -0.00196 54 3PZ 0.00604 0.01417 0.00183 -0.02249 0.00046 55 4XX 0.00077 0.00136 -0.00004 -0.00030 0.00012 56 4YY 0.00178 0.00128 -0.00120 -0.00035 -0.00011 57 4ZZ 0.00033 -0.00175 -0.00037 0.00244 0.00001 58 4XY -0.00039 0.00546 -0.00068 -0.00502 0.00034 59 4XZ 0.00107 0.00189 -0.00029 0.00035 0.00002 60 4YZ -0.00700 -0.00258 0.00330 -0.00234 0.00012 61 5 H 1S -0.05143 0.00239 0.00750 -0.02121 0.00322 62 2S -0.05497 0.00048 0.00841 -0.03908 0.00475 63 6 H 1S 0.03846 0.00272 -0.00554 0.02946 -0.00002 64 2S 0.04644 0.00106 -0.01423 0.04530 -0.00089 65 7 C 1S 0.00714 0.00110 0.00263 0.00670 -0.00119 66 2S -0.00407 0.00117 -0.00634 -0.01099 0.00221 67 2PX -0.00963 -0.06686 0.02036 0.06163 -0.00280 68 2PY -0.00180 0.01522 -0.00173 -0.02892 0.00257 69 2PZ 0.05193 0.07058 -0.03140 -0.06440 0.00456 70 3S 0.02034 0.02124 -0.02150 -0.02106 0.00229 71 3PX 0.00296 -0.03635 0.01165 0.04387 -0.00299 72 3PY -0.00295 0.02223 -0.00017 -0.02391 0.00194 73 3PZ 0.03069 0.04594 -0.01935 -0.03732 0.00216 74 4XX 0.00839 0.00322 -0.00324 -0.00528 -0.00011 75 4YY -0.00304 -0.00146 0.00141 0.00199 -0.00011 76 4ZZ -0.00393 -0.00022 0.00186 0.00185 0.00018 77 4XY -0.00020 -0.00169 -0.00191 0.00187 0.00002 78 4XZ -0.00519 -0.00548 0.00236 0.00373 0.00011 79 4YZ 0.00187 0.00266 0.00051 0.00002 0.00004 80 8 H 1S -0.03266 -0.02262 0.01163 0.00881 0.00021 81 2S -0.03944 -0.04221 0.01807 0.03068 -0.00136 82 9 C 1S 0.00097 0.00330 -0.00030 -0.00403 0.00028 83 2S -0.00736 -0.00826 0.00323 0.00923 -0.00063 84 2PX -0.00707 0.01412 0.01321 -0.00079 0.00025 85 2PY -0.00903 -0.01746 -0.00081 0.02613 -0.00114 86 2PZ -0.00982 -0.02764 -0.00952 0.00064 0.00002 87 3S -0.02212 -0.00934 0.00883 0.00556 -0.00036 88 3PX -0.00104 0.01307 0.00607 -0.00968 0.00088 89 3PY -0.00962 0.00727 0.00354 0.00053 0.00053 90 3PZ -0.00938 -0.01638 -0.00526 -0.00741 0.00063 91 4XX 0.00027 -0.00107 -0.00072 -0.00014 -0.00006 92 4YY 0.00112 0.00042 -0.00022 -0.00027 0.00004 93 4ZZ -0.00089 -0.00009 0.00101 0.00050 0.00004 94 4XY -0.00044 -0.00363 0.00123 0.00344 -0.00017 95 4XZ -0.00074 0.00255 0.00087 -0.00210 0.00011 96 4YZ 0.00281 0.00451 -0.00179 -0.00382 0.00022 97 10 H 1S 0.01055 0.02225 0.00119 -0.01497 0.00075 98 2S 0.01274 0.03697 -0.00147 -0.03037 0.00213 99 11 H 1S 0.00617 0.00751 0.00885 -0.00742 0.00003 100 2S 0.01622 0.01712 0.00180 -0.02122 0.00000 101 12 H 1S 0.11351 0.00299 0.08677 -0.01221 -0.00838 102 2S 0.03021 -0.00734 0.07560 0.00631 -0.00615 103 13 C 1S 0.00067 -0.00077 -0.00307 -0.00549 0.00046 104 2S -0.00689 0.00474 0.00891 0.01075 -0.00101 105 2PX 0.01447 0.01781 -0.02388 0.02873 -0.00038 106 2PY -0.02606 0.01867 0.01201 0.01718 -0.00288 107 2PZ -0.01332 0.00817 -0.00978 0.00671 -0.00090 108 3S -0.01257 -0.01985 0.03100 0.03870 -0.00246 109 3PX 0.01099 0.01331 -0.01262 0.01663 0.00012 110 3PY -0.01854 0.00367 0.01606 0.01298 -0.00215 111 3PZ -0.00914 0.00397 -0.00080 0.00641 -0.00046 112 4XX -0.00104 -0.00343 0.00004 0.00098 -0.00006 113 4YY 0.00051 0.00165 -0.00048 -0.00048 0.00012 114 4ZZ 0.00066 0.00144 0.00039 -0.00163 0.00012 115 4XY 0.00102 -0.00231 -0.00007 -0.00234 -0.00016 116 4XZ -0.00036 0.00103 -0.00076 0.00093 -0.00002 117 4YZ 0.00233 -0.00203 -0.00063 -0.00069 0.00025 118 14 H 1S 0.01531 -0.00234 0.00396 -0.00947 0.00158 119 2S 0.01546 0.00663 0.00026 -0.02042 0.00254 120 15 H 1S -0.00855 -0.02233 0.01113 -0.01167 -0.00044 121 2S -0.00454 -0.02869 0.00362 -0.01167 -0.00081 122 16 C 1S 0.00126 0.00287 0.00512 0.00424 -0.00301 123 2S 0.01335 -0.01511 -0.01521 -0.01547 0.00484 124 2PX 0.07875 -0.05754 -0.01086 -0.05667 -0.00690 125 2PY 0.02988 -0.04479 -0.00976 -0.02602 0.00490 126 2PZ 0.08442 -0.04040 -0.01905 -0.02855 0.00705 127 3S -0.01828 -0.00012 -0.02643 -0.02207 0.00735 128 3PX 0.01306 -0.03325 -0.00303 -0.02351 -0.00270 129 3PY -0.00186 -0.02704 -0.00012 -0.00423 0.00269 130 3PZ 0.01829 -0.02579 -0.00353 -0.00630 0.00351 131 4XX 0.00596 0.00533 -0.00288 -0.00520 0.00069 132 4YY -0.00174 -0.00023 0.00372 0.00149 -0.00037 133 4ZZ -0.00250 -0.00431 0.00064 0.00519 -0.00048 134 4XY 0.00431 -0.00260 0.00260 -0.00307 -0.00041 135 4XZ 0.00706 -0.00299 -0.00083 -0.00034 -0.00046 136 4YZ 0.00450 -0.00275 0.00152 -0.00026 0.00011 137 17 H 1S -0.04270 -0.00431 0.00252 0.01825 -0.00256 138 2S -0.04931 -0.02145 0.00954 0.04039 -0.00468 139 18 H 1S -0.00774 0.02680 -0.01403 0.00320 0.00908 140 2S 0.00113 0.04476 -0.01818 -0.00984 0.00752 141 19 O 1S -0.00108 0.00057 0.00514 -0.00591 -0.00014 142 2S 0.00916 -0.00307 -0.01311 0.01141 0.00041 143 2PX 0.07263 0.05137 -0.03426 -0.04479 -0.00489 144 2PY -0.03657 0.01294 -0.00792 0.02234 0.00060 145 2PZ -0.12244 -0.04064 0.05981 0.05633 0.00346 146 3S -0.01438 -0.01290 -0.01030 0.02355 0.00009 147 3PX 0.06260 0.04294 -0.02957 -0.03647 -0.00300 148 3PY -0.02152 0.01031 -0.00636 0.01454 0.00032 149 3PZ -0.08932 -0.03624 0.04464 0.04903 0.00237 150 4XX -0.00039 0.00204 -0.00030 -0.00148 0.00029 151 4YY 0.00297 -0.00123 0.00072 -0.00117 -0.00013 152 4ZZ 0.00103 -0.00104 -0.00026 0.00072 -0.00015 153 4XY -0.00252 -0.00224 0.00113 0.00149 0.00021 154 4XZ 0.00002 -0.00175 -0.00020 0.00079 -0.00005 155 4YZ 0.00450 0.00101 -0.00181 -0.00153 -0.00018 156 20 O 1S 0.00667 -0.00085 -0.00316 0.00069 -0.00009 157 2S -0.01634 0.00403 0.00709 -0.00510 0.00031 158 2PX 0.01198 -0.01228 -0.01428 0.00724 -0.00067 159 2PY -0.01209 0.00641 -0.00170 -0.00695 0.00026 160 2PZ -0.00817 0.00381 0.01312 0.01261 -0.00002 161 3S -0.01706 0.00192 0.00792 0.00881 -0.00036 162 3PX 0.00380 -0.01132 -0.00917 0.00296 -0.00025 163 3PY -0.00923 0.00303 -0.00092 -0.00238 0.00006 164 3PZ -0.00686 0.00571 0.01150 0.00746 0.00007 165 4XX -0.00102 -0.00048 0.00015 -0.00004 0.00006 166 4YY -0.00025 0.00062 -0.00008 -0.00132 0.00002 167 4ZZ 0.00127 0.00159 -0.00068 -0.00120 0.00004 168 4XY 0.00057 0.00002 -0.00044 -0.00031 0.00001 169 4XZ -0.00009 0.00076 0.00008 -0.00043 0.00000 170 4YZ -0.00013 0.00066 0.00020 -0.00039 0.00005 171 21 C 1S -0.00419 -0.00011 0.00055 0.00092 0.00019 172 2S 0.00366 -0.00105 0.00171 -0.00439 -0.00027 173 2PX -0.01184 0.00102 -0.00001 0.01206 0.00069 174 2PY 0.00686 0.00036 0.00551 -0.00635 -0.00041 175 2PZ 0.00598 -0.00526 -0.00625 0.00581 -0.00039 176 3S 0.00440 0.00168 0.00133 -0.00773 -0.00040 177 3PX 0.00240 0.00022 -0.00343 0.00317 -0.00035 178 3PY -0.00405 0.00578 0.00180 -0.00556 0.00022 179 3PZ -0.01248 -0.01009 0.00614 0.01233 -0.00006 180 4XX -0.00389 -0.00121 0.00208 0.00178 0.00025 181 4YY -0.00108 0.00037 0.00031 0.00056 -0.00005 182 4ZZ 0.00517 0.00102 -0.00271 -0.00226 -0.00018 183 4XY 0.00119 0.00217 -0.00108 -0.00122 -0.00006 184 4XZ 0.00127 -0.00026 -0.00014 -0.00085 -0.00007 185 4YZ -0.00448 -0.00182 0.00117 0.00203 0.00014 186 22 H 1S -0.01720 -0.00330 0.00795 0.01004 0.00089 187 2S -0.02996 -0.00813 0.01451 0.01801 0.00148 188 23 H 1S 0.01934 0.00153 -0.01079 -0.00685 -0.00064 189 2S 0.03526 0.01104 -0.02150 -0.01678 -0.00053 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00075 0.00133 28 4XY 0.00021 -0.00018 0.00048 29 4XZ -0.00035 -0.00008 0.00000 0.00093 30 4YZ -0.00018 -0.00003 0.00023 0.00006 0.00070 31 3 C 1S -0.00082 -0.00045 0.00010 0.00001 -0.00036 32 2S 0.00050 -0.00023 -0.00026 0.00058 0.00054 33 2PX 0.00117 0.00098 0.00047 -0.00120 0.00108 34 2PY 0.00130 -0.00050 -0.00065 0.00017 0.00065 35 2PZ -0.00176 -0.00029 0.00105 0.00081 0.00213 36 3S 0.00050 0.00044 -0.00013 0.00016 0.00203 37 3PX 0.00098 0.00094 0.00096 -0.00065 0.00055 38 3PY -0.00015 -0.00039 -0.00051 0.00016 0.00099 39 3PZ -0.00129 -0.00036 0.00083 0.00155 0.00193 40 4XX -0.00005 0.00008 -0.00009 0.00005 -0.00002 41 4YY 0.00034 -0.00016 0.00010 -0.00002 -0.00012 42 4ZZ -0.00016 0.00013 0.00001 -0.00023 0.00008 43 4XY -0.00010 -0.00001 -0.00021 0.00008 -0.00006 44 4XZ -0.00002 -0.00023 -0.00008 0.00048 -0.00003 45 4YZ 0.00012 -0.00008 -0.00006 0.00003 -0.00021 46 4 C 1S -0.00184 0.00090 0.00023 0.00041 0.00132 47 2S 0.00422 -0.00201 -0.00059 -0.00073 -0.00237 48 2PX -0.00004 -0.00383 -0.00218 0.00834 0.00040 49 2PY 0.00966 -0.00314 -0.00171 -0.00070 -0.00741 50 2PZ -0.00141 0.00244 0.00157 -0.00444 0.00053 51 3S 0.00631 -0.00209 -0.00061 -0.00269 -0.00460 52 3PX 0.00053 -0.00302 -0.00109 0.00654 0.00034 53 3PY 0.00491 -0.00129 -0.00023 -0.00044 -0.00278 54 3PZ 0.00001 0.00089 0.00111 -0.00323 0.00180 55 4XX -0.00018 0.00000 0.00007 0.00005 0.00020 56 4YY -0.00005 0.00017 -0.00010 0.00011 -0.00035 57 4ZZ -0.00023 0.00009 0.00001 -0.00004 0.00029 58 4XY 0.00002 -0.00028 -0.00017 0.00040 0.00014 59 4XZ -0.00011 -0.00002 0.00005 0.00006 0.00005 60 4YZ 0.00015 0.00014 0.00020 -0.00012 0.00026 61 5 H 1S -0.00541 0.00600 0.00051 0.00386 0.00431 62 2S -0.00514 0.00363 0.00147 0.00294 0.00652 63 6 H 1S -0.00252 0.00058 0.00017 -0.00004 0.00108 64 2S -0.00366 0.00156 -0.00008 0.00011 0.00044 65 7 C 1S 0.00031 -0.00079 0.00025 0.00155 -0.00052 66 2S -0.00170 0.00089 -0.00108 -0.00396 0.00126 67 2PX 0.00228 -0.00195 0.00260 0.00702 -0.00284 68 2PY -0.00277 0.00189 0.00084 -0.00398 -0.00033 69 2PZ -0.00087 -0.00148 -0.00275 -0.00337 0.00283 70 3S -0.00371 0.00149 -0.00194 -0.00522 0.00088 71 3PX 0.00215 -0.00160 0.00122 0.00477 -0.00262 72 3PY 0.00008 -0.00042 0.00012 -0.00252 0.00075 73 3PZ -0.00093 -0.00009 -0.00190 -0.00339 0.00109 74 4XX -0.00002 -0.00015 0.00005 0.00026 0.00014 75 4YY 0.00018 0.00004 0.00003 -0.00012 -0.00001 76 4ZZ -0.00005 0.00002 0.00000 0.00011 -0.00014 77 4XY -0.00010 0.00014 -0.00002 -0.00016 0.00001 78 4XZ -0.00004 0.00022 0.00016 -0.00023 -0.00006 79 4YZ 0.00019 -0.00036 0.00002 0.00047 -0.00005 80 8 H 1S -0.00172 0.00265 0.00062 -0.00335 -0.00055 81 2S -0.00082 0.00290 0.00087 -0.00164 -0.00155 82 9 C 1S -0.00028 -0.00012 0.00035 0.00057 -0.00037 83 2S 0.00069 0.00049 -0.00033 -0.00100 0.00050 84 2PX 0.00033 -0.00271 0.00141 0.00597 -0.00158 85 2PY 0.00144 -0.00129 -0.00105 0.00141 0.00049 86 2PZ -0.00043 0.00302 -0.00092 -0.00631 0.00136 87 3S 0.00237 0.00044 -0.00033 -0.00273 0.00138 88 3PX 0.00035 -0.00259 0.00053 0.00453 -0.00045 89 3PY 0.00129 -0.00181 -0.00017 0.00163 0.00028 90 3PZ -0.00040 0.00207 -0.00059 -0.00439 0.00126 91 4XX -0.00006 0.00011 0.00006 -0.00016 0.00001 92 4YY 0.00000 -0.00004 -0.00004 -0.00005 0.00004 93 4ZZ 0.00000 -0.00007 0.00007 0.00027 -0.00010 94 4XY 0.00013 -0.00007 0.00010 0.00028 -0.00013 95 4XZ -0.00006 0.00004 0.00009 -0.00002 -0.00001 96 4YZ -0.00008 -0.00005 -0.00013 -0.00017 0.00013 97 10 H 1S -0.00032 -0.00040 0.00020 0.00072 -0.00014 98 2S -0.00059 -0.00141 -0.00002 0.00160 0.00009 99 11 H 1S 0.00078 -0.00025 0.00060 -0.00019 -0.00046 100 2S 0.00151 -0.00121 0.00074 -0.00014 -0.00050 101 12 H 1S 0.01634 -0.00970 0.00293 -0.00195 -0.00193 102 2S 0.01547 -0.00749 0.00221 -0.00326 -0.00200 103 13 C 1S -0.00143 0.00053 -0.00093 -0.00006 -0.00064 104 2S 0.00324 -0.00125 0.00173 0.00013 0.00122 105 2PX 0.00081 -0.00175 0.00065 0.00150 0.00066 106 2PY 0.00805 -0.00211 0.00626 -0.00190 0.00405 107 2PZ 0.00076 -0.00044 0.00061 0.00116 0.00038 108 3S 0.00585 -0.00262 0.00246 0.00095 0.00080 109 3PX -0.00012 -0.00058 0.00024 0.00058 0.00034 110 3PY 0.00551 -0.00111 0.00285 -0.00258 0.00138 111 3PZ 0.00038 0.00007 0.00043 0.00070 -0.00007 112 4XX -0.00011 0.00016 -0.00021 -0.00011 -0.00009 113 4YY 0.00008 -0.00010 0.00028 0.00025 0.00020 114 4ZZ -0.00024 0.00004 -0.00016 -0.00001 -0.00013 115 4XY -0.00017 0.00014 0.00009 0.00011 0.00019 116 4XZ 0.00004 -0.00008 0.00002 0.00009 0.00000 117 4YZ -0.00010 -0.00028 0.00011 -0.00003 0.00008 118 14 H 1S -0.00149 -0.00042 -0.00087 -0.00004 -0.00047 119 2S -0.00246 -0.00047 -0.00078 -0.00028 -0.00048 120 15 H 1S -0.00103 0.00158 -0.00091 -0.00023 -0.00039 121 2S -0.00204 0.00285 -0.00120 -0.00120 -0.00008 122 16 C 1S 0.00152 -0.00045 -0.00269 -0.00424 -0.00254 123 2S -0.00335 -0.00021 0.00520 0.00790 0.00490 124 2PX -0.00295 0.00146 0.00478 0.00514 0.00639 125 2PY -0.00942 0.00199 -0.00388 0.00539 -0.00199 126 2PZ -0.00236 -0.01052 0.00544 0.00063 0.00306 127 3S -0.00710 0.00066 0.00479 0.01018 0.00601 128 3PX -0.00232 0.00185 0.00237 0.00209 0.00363 129 3PY -0.00354 0.00038 -0.00166 0.00317 -0.00064 130 3PZ -0.00166 -0.00397 0.00262 -0.00003 0.00136 131 4XX -0.00031 -0.00048 -0.00024 0.00000 0.00003 132 4YY 0.00085 -0.00031 0.00021 -0.00028 0.00005 133 4ZZ -0.00037 0.00078 -0.00019 0.00015 -0.00036 134 4XY 0.00026 -0.00010 0.00020 0.00005 0.00015 135 4XZ -0.00015 -0.00002 0.00020 0.00022 0.00004 136 4YZ 0.00014 -0.00047 0.00025 -0.00008 0.00003 137 17 H 1S -0.00269 0.00791 -0.00210 0.00375 -0.00097 138 2S -0.00208 0.00849 -0.00253 0.00082 -0.00283 139 18 H 1S -0.00247 -0.00320 -0.00111 0.00095 -0.00128 140 2S -0.00184 -0.00276 -0.00255 -0.00190 -0.00142 141 19 O 1S 0.00030 0.00013 -0.00009 -0.00014 0.00009 142 2S -0.00063 -0.00025 0.00031 0.00020 -0.00022 143 2PX 0.00105 -0.00019 -0.00141 0.00080 0.00046 144 2PY -0.00025 -0.00007 0.00008 0.00002 -0.00036 145 2PZ 0.00007 0.00117 0.00060 -0.00137 -0.00047 146 3S -0.00064 0.00050 0.00094 0.00106 0.00041 147 3PX 0.00056 -0.00051 -0.00124 0.00013 0.00028 148 3PY -0.00010 -0.00027 -0.00015 0.00035 -0.00038 149 3PZ 0.00022 0.00048 0.00066 -0.00035 -0.00077 150 4XX -0.00011 -0.00001 -0.00009 -0.00026 0.00004 151 4YY 0.00008 -0.00001 0.00002 -0.00006 -0.00002 152 4ZZ 0.00000 -0.00001 0.00003 0.00009 -0.00010 153 4XY -0.00003 -0.00002 0.00002 0.00002 0.00003 154 4XZ -0.00005 0.00008 0.00007 -0.00009 -0.00001 155 4YZ 0.00005 -0.00011 -0.00001 0.00018 0.00001 156 20 O 1S -0.00007 -0.00017 -0.00011 0.00009 0.00002 157 2S 0.00009 0.00039 0.00025 -0.00036 0.00004 158 2PX -0.00003 0.00016 -0.00121 -0.00187 0.00076 159 2PY -0.00072 0.00072 0.00066 -0.00078 -0.00013 160 2PZ 0.00107 -0.00087 0.00055 0.00320 -0.00079 161 3S -0.00018 0.00073 0.00031 -0.00037 -0.00033 162 3PX -0.00004 0.00040 -0.00090 -0.00189 0.00074 163 3PY -0.00073 0.00085 0.00058 -0.00088 -0.00014 164 3PZ 0.00081 -0.00100 0.00051 0.00313 -0.00068 165 4XX 0.00000 0.00007 -0.00002 -0.00015 0.00002 166 4YY -0.00001 0.00004 0.00003 -0.00009 0.00002 167 4ZZ 0.00001 -0.00011 -0.00003 0.00015 -0.00001 168 4XY -0.00003 0.00002 -0.00002 -0.00009 0.00003 169 4XZ -0.00001 0.00001 0.00003 -0.00002 0.00000 170 4YZ 0.00000 0.00002 0.00001 0.00000 -0.00001 171 21 C 1S 0.00011 -0.00013 0.00001 0.00031 0.00002 172 2S -0.00014 0.00063 0.00017 -0.00102 -0.00002 173 2PX -0.00013 -0.00055 -0.00015 0.00053 -0.00008 174 2PY 0.00016 0.00011 -0.00030 -0.00031 0.00010 175 2PZ 0.00021 0.00007 0.00034 -0.00018 -0.00021 176 3S 0.00008 0.00088 0.00014 -0.00215 -0.00004 177 3PX -0.00019 0.00033 -0.00001 -0.00071 -0.00001 178 3PY -0.00015 0.00015 -0.00014 -0.00032 0.00012 179 3PZ 0.00018 0.00030 0.00058 -0.00027 -0.00048 180 4XX -0.00003 -0.00006 0.00003 0.00014 -0.00005 181 4YY 0.00003 0.00001 -0.00004 0.00002 0.00000 182 4ZZ -0.00001 0.00000 -0.00003 -0.00007 0.00003 183 4XY 0.00002 -0.00004 0.00001 0.00008 -0.00002 184 4XZ 0.00001 0.00002 0.00003 -0.00004 0.00001 185 4YZ -0.00005 0.00007 0.00003 -0.00014 0.00000 186 22 H 1S -0.00014 -0.00027 0.00012 0.00054 -0.00019 187 2S 0.00005 -0.00087 0.00028 0.00200 -0.00042 188 23 H 1S -0.00001 0.00019 0.00000 -0.00050 0.00011 189 2S -0.00024 -0.00051 -0.00061 0.00062 0.00069 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.05943 0.32317 33 2PX -0.00083 -0.00631 0.35997 34 2PY 0.00258 0.00129 -0.01405 0.40872 35 2PZ -0.00441 0.01067 0.03381 0.02221 0.38739 36 3S -0.20446 0.29255 0.05712 0.00198 -0.00930 37 3PX -0.00417 0.00218 0.18728 0.02395 -0.03751 38 3PY -0.00975 -0.00723 0.02976 0.13856 0.00257 39 3PZ 0.00874 -0.01517 -0.04672 -0.00761 0.17824 40 4XX -0.01219 -0.01140 -0.00061 0.00677 -0.00935 41 4YY -0.01817 0.00144 0.00403 -0.02138 -0.00294 42 4ZZ -0.01332 -0.00799 -0.00182 0.00894 0.00877 43 4XY 0.00134 -0.00304 0.00844 0.00338 0.00298 44 4XZ -0.00254 0.00564 -0.00236 0.00557 -0.00253 45 4YZ -0.00138 0.00310 0.00335 -0.00092 0.01143 46 4 C 1S 0.01799 -0.03364 -0.01868 -0.03760 -0.06769 47 2S -0.03645 0.06377 0.04191 0.07474 0.14077 48 2PX 0.01665 -0.03506 0.13623 -0.00575 -0.17346 49 2PY 0.03642 -0.07687 -0.02538 -0.04826 -0.15374 50 2PZ 0.07116 -0.14282 -0.13703 -0.14646 -0.16931 51 3S 0.01277 0.01321 0.01369 0.08603 0.06539 52 3PX -0.00591 0.00208 0.09325 0.01789 -0.07453 53 3PY 0.00757 -0.01633 -0.00713 0.00800 -0.08464 54 3PZ 0.00345 -0.02950 -0.04966 -0.04737 -0.01063 55 4XX 0.00163 -0.00326 -0.00643 -0.00212 -0.00395 56 4YY 0.00120 -0.00324 -0.00101 -0.01299 -0.00340 57 4ZZ -0.00344 0.00626 0.00537 0.00852 -0.00384 58 4XY -0.00174 0.00344 -0.00469 -0.00068 0.00554 59 4XZ -0.00189 0.00380 -0.00862 0.00418 0.00360 60 4YZ -0.00475 0.00878 0.00518 -0.00229 0.00841 61 5 H 1S -0.00731 0.01725 0.00229 0.01459 0.03407 62 2S -0.01236 0.02532 0.00663 0.03007 0.07005 63 6 H 1S 0.01297 -0.02822 -0.01430 -0.00411 -0.04329 64 2S 0.01894 -0.03426 -0.03412 0.00001 -0.09302 65 7 C 1S -0.00125 0.00386 0.00399 0.00599 -0.00304 66 2S 0.00320 -0.00359 -0.01065 -0.00961 0.00923 67 2PX -0.00537 0.01634 -0.00170 0.00607 -0.00330 68 2PY -0.00259 0.00595 0.02275 0.02097 -0.01508 69 2PZ 0.00612 -0.01542 -0.00824 -0.00661 0.00788 70 3S 0.00085 -0.02498 -0.01084 -0.05313 -0.00592 71 3PX -0.00353 0.00994 0.00226 0.00637 -0.02213 72 3PY 0.00036 0.00596 -0.00201 0.01889 0.01449 73 3PZ 0.00352 -0.01868 -0.00687 -0.00776 -0.00843 74 4XX -0.00016 -0.00003 -0.00069 0.00029 0.00052 75 4YY 0.00000 0.00005 0.00062 0.00002 -0.00080 76 4ZZ -0.00018 0.00085 -0.00096 0.00049 0.00066 77 4XY -0.00032 0.00024 0.00564 0.00277 -0.00410 78 4XZ -0.00011 0.00052 0.00240 0.00128 -0.00226 79 4YZ 0.00055 -0.00046 -0.00618 -0.00234 0.00476 80 8 H 1S -0.00262 0.00593 0.02056 0.01060 -0.01599 81 2S -0.00401 0.00649 0.03691 0.01933 -0.04086 82 9 C 1S -0.00147 0.00181 -0.01367 -0.00686 0.00689 83 2S 0.00119 -0.01430 0.02009 0.00736 -0.01363 84 2PX 0.00632 -0.00722 -0.10792 -0.04578 0.07686 85 2PY -0.00004 0.00338 -0.03206 -0.02358 0.01700 86 2PZ -0.01081 0.01516 0.10701 0.03468 -0.08744 87 3S 0.01520 0.00288 0.05572 0.05148 -0.00673 88 3PX -0.00393 0.00877 -0.05404 -0.02839 0.06208 89 3PY -0.00195 0.00948 -0.03171 0.01019 0.03241 90 3PZ -0.00016 0.01060 0.07626 0.02514 -0.03971 91 4XX -0.00156 0.00290 0.00341 0.00279 -0.00655 92 4YY 0.00014 -0.00121 -0.00212 -0.00335 0.00171 93 4ZZ -0.00017 -0.00024 -0.00023 0.00073 0.00275 94 4XY -0.00075 0.00183 0.00244 -0.00111 -0.00236 95 4XZ 0.00158 -0.00366 -0.00737 -0.00300 0.00460 96 4YZ 0.00090 -0.00218 -0.00148 0.00141 0.00159 97 10 H 1S 0.00680 -0.01582 -0.01705 0.00023 0.02380 98 2S 0.00741 -0.01332 -0.04580 -0.01009 0.05282 99 11 H 1S -0.05970 0.11309 0.03709 -0.26253 -0.02390 100 2S -0.01327 0.02695 0.02521 -0.24074 -0.00307 101 12 H 1S -0.00246 0.00741 0.00511 0.00905 -0.00794 102 2S -0.00333 0.01314 0.01570 0.02517 -0.02843 103 13 C 1S 0.01250 -0.02354 0.04271 -0.02954 0.03882 104 2S -0.02433 0.03980 -0.08677 0.05423 -0.07984 105 2PX -0.05306 0.11365 -0.14660 0.10208 -0.15101 106 2PY 0.02378 -0.05002 0.09916 -0.03146 0.05988 107 2PZ -0.03921 0.07926 -0.13827 0.06932 -0.09242 108 3S 0.00930 0.01813 -0.08642 0.11294 -0.09936 109 3PX -0.00931 0.03453 -0.08059 0.05040 -0.07009 110 3PY 0.00488 -0.00853 0.05483 0.00413 0.02520 111 3PZ -0.00594 0.02438 -0.07524 0.03295 -0.03476 112 4XX -0.00213 0.00319 0.00623 0.00425 -0.00683 113 4YY 0.00069 -0.00219 0.00193 -0.01004 0.00170 114 4ZZ -0.00060 0.00058 -0.00416 0.00134 0.01000 115 4XY 0.00337 -0.00623 0.00484 0.00288 0.00612 116 4XZ -0.00443 0.00883 -0.00639 0.00589 -0.00119 117 4YZ 0.00256 -0.00458 0.00613 0.00226 0.00224 118 14 H 1S 0.00832 -0.01859 0.01158 -0.00242 0.03483 119 2S 0.01287 -0.02368 0.00284 -0.01105 0.08421 120 15 H 1S 0.00792 -0.02369 0.02678 -0.00442 0.00950 121 2S 0.01211 -0.03000 0.06965 -0.00604 0.00568 122 16 C 1S -0.00187 0.00452 -0.00289 0.00978 -0.00498 123 2S 0.00486 -0.00923 0.01168 -0.01891 0.01167 124 2PX 0.00268 -0.01217 0.01586 -0.00678 0.01117 125 2PY -0.00986 0.02594 -0.02943 0.03478 -0.01199 126 2PZ 0.00286 -0.00840 0.00832 -0.00534 0.00900 127 3S -0.00390 -0.01094 -0.01755 -0.08173 0.03869 128 3PX -0.00100 -0.00566 0.01500 -0.00179 0.01228 129 3PY -0.00654 0.02138 -0.01651 0.05321 -0.01644 130 3PZ -0.00050 -0.00557 0.00333 -0.00794 0.00942 131 4XX 0.00020 -0.00050 -0.00289 -0.00128 0.00231 132 4YY -0.00052 0.00086 0.00020 0.00202 -0.00244 133 4ZZ -0.00032 0.00078 0.00140 0.00089 -0.00142 134 4XY 0.00129 -0.00291 0.00462 -0.00394 0.00429 135 4XZ 0.00019 -0.00071 0.00101 -0.00055 0.00065 136 4YZ 0.00090 -0.00179 0.00474 -0.00234 0.00257 137 17 H 1S -0.00399 0.01063 -0.00786 0.01042 -0.01462 138 2S -0.00547 0.01185 -0.00421 0.02104 -0.02893 139 18 H 1S -0.00204 0.00890 -0.02413 0.00486 -0.00175 140 2S -0.00285 0.00873 -0.03116 0.01350 -0.00257 141 19 O 1S -0.00019 -0.00114 -0.00169 -0.00106 0.00057 142 2S 0.00003 0.00175 0.00714 0.00299 -0.00535 143 2PX 0.00138 -0.00858 -0.00723 -0.00760 0.00553 144 2PY -0.00004 -0.00064 -0.00413 -0.00761 0.00338 145 2PZ -0.00020 0.00558 -0.00812 -0.00586 0.00566 146 3S 0.00214 0.00639 0.00234 0.00659 0.01287 147 3PX 0.00123 -0.00944 -0.00687 -0.00746 0.00100 148 3PY -0.00053 -0.00104 0.00007 -0.00706 -0.00142 149 3PZ -0.00086 0.00632 -0.00493 -0.00344 0.00113 150 4XX 0.00024 -0.00066 -0.00021 -0.00022 -0.00014 151 4YY -0.00017 -0.00029 0.00086 0.00009 -0.00120 152 4ZZ -0.00040 0.00017 0.00180 0.00054 -0.00166 153 4XY 0.00005 0.00030 -0.00024 -0.00011 0.00040 154 4XZ -0.00005 0.00014 0.00062 0.00026 -0.00041 155 4YZ -0.00001 -0.00008 -0.00079 -0.00033 0.00059 156 20 O 1S -0.00086 0.00349 0.00873 0.00063 -0.00200 157 2S 0.00224 -0.00651 -0.01883 -0.00084 0.00622 158 2PX -0.01186 0.02133 0.07645 0.01694 -0.03524 159 2PY -0.00216 0.00272 0.00691 -0.00370 -0.00323 160 2PZ 0.01175 -0.01622 -0.06908 -0.02000 0.04093 161 3S 0.00147 -0.01680 -0.05076 -0.00540 0.00306 162 3PX -0.00829 0.01906 0.06637 0.01538 -0.02836 163 3PY -0.00122 -0.00006 0.00043 -0.00448 -0.00371 164 3PZ 0.00999 -0.01249 -0.06012 -0.01978 0.04049 165 4XX -0.00002 0.00012 0.00361 0.00142 -0.00196 166 4YY -0.00012 0.00102 0.00005 -0.00088 0.00051 167 4ZZ 0.00018 0.00085 -0.00105 0.00005 0.00179 168 4XY -0.00045 0.00109 0.00311 0.00056 -0.00081 169 4XZ 0.00021 -0.00075 -0.00244 -0.00031 0.00115 170 4YZ 0.00044 -0.00075 -0.00161 0.00010 0.00113 171 21 C 1S 0.00025 0.00026 -0.00136 0.00015 0.00015 172 2S -0.00006 0.00034 0.00335 0.00053 0.00019 173 2PX 0.00108 -0.00207 -0.00738 -0.00091 0.00237 174 2PY 0.00068 -0.00108 -0.00750 0.00108 0.00084 175 2PZ 0.00007 0.00004 -0.00725 -0.00215 0.00457 176 3S -0.00128 -0.00121 0.01087 -0.00005 -0.00051 177 3PX 0.00068 0.00013 -0.00127 -0.00021 0.00392 178 3PY 0.00003 0.00068 -0.00934 -0.00262 0.00550 179 3PZ 0.00106 -0.00181 -0.01791 -0.00421 0.01285 180 4XX 0.00048 -0.00042 -0.00238 -0.00028 0.00103 181 4YY 0.00013 -0.00008 0.00002 -0.00012 0.00030 182 4ZZ -0.00039 0.00058 0.00261 0.00067 -0.00122 183 4XY 0.00036 -0.00077 -0.00255 -0.00083 0.00134 184 4XZ -0.00011 0.00007 0.00005 -0.00024 -0.00013 185 4YZ -0.00054 0.00090 0.00280 0.00054 -0.00144 186 22 H 1S 0.00160 -0.00198 -0.01042 -0.00156 0.00437 187 2S 0.00238 -0.00253 -0.02209 -0.00338 0.00786 188 23 H 1S -0.00138 0.00168 0.00774 0.00188 -0.00412 189 2S -0.00283 0.00407 0.02171 0.00692 -0.01860 36 37 38 39 40 36 3S 0.31792 37 3PX 0.03827 0.11475 38 3PY 0.01287 0.02646 0.06073 39 3PZ -0.03449 -0.05047 -0.00953 0.10192 40 4XX -0.00907 0.00210 0.00270 -0.00364 0.00135 41 4YY 0.00397 0.00051 -0.00646 -0.00111 -0.00047 42 4ZZ -0.00871 -0.00204 0.00220 0.00396 0.00016 43 4XY -0.00149 0.00372 0.00225 -0.00025 0.00013 44 4XZ 0.00417 0.00027 0.00184 -0.00075 0.00008 45 4YZ 0.00280 -0.00021 -0.00009 0.00411 -0.00041 46 4 C 1S -0.01034 -0.00025 -0.01004 -0.01402 0.00248 47 2S 0.03862 0.00332 0.02693 0.03782 -0.00538 48 2PX -0.01030 0.10262 0.01653 -0.09179 0.00891 49 2PY -0.05255 -0.00914 -0.00379 -0.06935 0.00235 50 2PZ -0.16315 -0.06066 -0.06383 -0.04823 0.00596 51 3S -0.02935 0.00062 0.01339 0.00582 -0.00138 52 3PX 0.01839 0.06812 0.01910 -0.04184 0.00479 53 3PY -0.00736 0.00812 0.00368 -0.04059 0.00224 54 3PZ -0.02741 -0.03051 -0.01550 0.00380 -0.00014 55 4XX -0.00337 -0.00278 -0.00138 0.00018 0.00028 56 4YY -0.00262 -0.00163 -0.00408 -0.00087 -0.00018 57 4ZZ 0.00717 0.00463 0.00327 -0.00352 0.00016 58 4XY 0.00320 -0.00401 -0.00028 0.00418 -0.00023 59 4XZ 0.00087 -0.00450 0.00020 0.00251 -0.00015 60 4YZ 0.01072 0.00186 -0.00055 0.00324 -0.00055 61 5 H 1S 0.03850 0.00274 0.00556 0.02944 -0.00002 62 2S 0.04648 0.00110 0.01425 0.04528 -0.00089 63 6 H 1S -0.05143 0.00238 -0.00750 -0.02122 0.00322 64 2S -0.05496 0.00047 -0.00841 -0.03910 0.00475 65 7 C 1S 0.00098 0.00330 0.00030 -0.00404 0.00028 66 2S -0.00737 -0.00826 -0.00323 0.00923 -0.00063 67 2PX -0.00715 0.01415 -0.01320 -0.00075 0.00026 68 2PY 0.00905 0.01743 -0.00080 -0.02613 0.00114 69 2PZ -0.00982 -0.02765 0.00945 0.00060 0.00001 70 3S -0.02211 -0.00935 -0.00882 0.00554 -0.00036 71 3PX -0.00107 0.01307 -0.00604 -0.00965 0.00088 72 3PY 0.00965 -0.00729 0.00352 -0.00053 -0.00054 73 3PZ -0.00936 -0.01638 0.00524 -0.00744 0.00062 74 4XX 0.00027 -0.00108 0.00072 -0.00014 -0.00006 75 4YY 0.00112 0.00042 0.00022 -0.00028 0.00004 76 4ZZ -0.00089 -0.00009 -0.00101 0.00051 0.00004 77 4XY 0.00043 0.00363 0.00123 -0.00344 0.00017 78 4XZ -0.00075 0.00256 -0.00087 -0.00210 0.00011 79 4YZ -0.00281 -0.00451 -0.00179 0.00383 -0.00022 80 8 H 1S 0.01056 0.02227 -0.00116 -0.01500 0.00075 81 2S 0.01273 0.03701 0.00152 -0.03040 0.00213 82 9 C 1S 0.00717 0.00112 -0.00260 0.00669 -0.00119 83 2S -0.00412 0.00112 0.00630 -0.01098 0.00220 84 2PX -0.00960 -0.06680 -0.02036 0.06167 -0.00279 85 2PY 0.00177 -0.01518 -0.00174 0.02892 -0.00257 86 2PZ 0.05187 0.07054 0.03139 -0.06451 0.00456 87 3S 0.02035 0.02120 0.02146 -0.02109 0.00228 88 3PX 0.00296 -0.03635 -0.01166 0.04392 -0.00299 89 3PY 0.00295 -0.02221 -0.00019 0.02391 -0.00194 90 3PZ 0.03068 0.04592 0.01935 -0.03741 0.00215 91 4XX 0.00838 0.00321 0.00323 -0.00528 -0.00011 92 4YY -0.00304 -0.00146 -0.00141 0.00200 -0.00011 93 4ZZ -0.00392 -0.00022 -0.00186 0.00185 0.00018 94 4XY 0.00020 0.00169 -0.00191 -0.00186 -0.00002 95 4XZ -0.00519 -0.00548 -0.00237 0.00373 0.00011 96 4YZ -0.00187 -0.00266 0.00050 -0.00001 -0.00004 97 10 H 1S -0.03262 -0.02260 -0.01164 0.00882 0.00020 98 2S -0.03938 -0.04217 -0.01807 0.03071 -0.00136 99 11 H 1S 0.11353 0.00303 -0.08676 -0.01220 -0.00838 100 2S 0.03022 -0.00730 -0.07560 0.00634 -0.00615 101 12 H 1S 0.00618 0.00751 -0.00884 -0.00741 0.00003 102 2S 0.01622 0.01712 -0.00178 -0.02122 0.00000 103 13 C 1S 0.00125 0.00288 -0.00513 0.00423 -0.00301 104 2S 0.01335 -0.01514 0.01521 -0.01546 0.00485 105 2PX 0.07883 -0.05762 0.01087 -0.05668 -0.00689 106 2PY -0.02981 0.04473 -0.00970 0.02603 -0.00490 107 2PZ 0.08438 -0.04039 0.01903 -0.02847 0.00706 108 3S -0.01831 -0.00020 0.02644 -0.02202 0.00736 109 3PX 0.01307 -0.03328 0.00301 -0.02351 -0.00270 110 3PY 0.00187 0.02699 -0.00011 0.00422 -0.00269 111 3PZ 0.01827 -0.02578 0.00351 -0.00625 0.00352 112 4XX 0.00597 0.00533 0.00288 -0.00521 0.00069 113 4YY -0.00175 -0.00023 -0.00372 0.00150 -0.00037 114 4ZZ -0.00251 -0.00431 -0.00064 0.00519 -0.00047 115 4XY -0.00432 0.00260 0.00260 0.00307 0.00041 116 4XZ 0.00706 -0.00300 0.00082 -0.00033 -0.00046 117 4YZ -0.00449 0.00274 0.00152 0.00026 -0.00011 118 14 H 1S -0.04269 -0.00428 -0.00250 0.01822 -0.00255 119 2S -0.04927 -0.02136 -0.00950 0.04033 -0.00467 120 15 H 1S -0.00774 0.02682 0.01402 0.00317 0.00908 121 2S 0.00112 0.04482 0.01815 -0.00992 0.00752 122 16 C 1S 0.00067 -0.00076 0.00307 -0.00550 0.00047 123 2S -0.00689 0.00471 -0.00891 0.01079 -0.00101 124 2PX 0.01439 0.01783 0.02387 0.02874 -0.00038 125 2PY 0.02604 -0.01862 0.01199 -0.01722 0.00288 126 2PZ -0.01321 0.00814 0.00985 0.00669 -0.00090 127 3S -0.01254 -0.01987 -0.03098 0.03879 -0.00246 128 3PX 0.01098 0.01338 0.01266 0.01659 0.00013 129 3PY 0.01853 -0.00366 0.01606 -0.01301 0.00216 130 3PZ -0.00908 0.00399 0.00082 0.00638 -0.00046 131 4XX -0.00103 -0.00343 -0.00004 0.00097 -0.00006 132 4YY 0.00050 0.00164 0.00048 -0.00048 0.00012 133 4ZZ 0.00065 0.00144 -0.00039 -0.00163 0.00012 134 4XY -0.00103 0.00231 -0.00007 0.00235 0.00016 135 4XZ -0.00037 0.00103 0.00076 0.00093 -0.00002 136 4YZ -0.00232 0.00202 -0.00063 0.00068 -0.00025 137 17 H 1S 0.01521 -0.00227 -0.00400 -0.00942 0.00158 138 2S 0.01535 0.00676 -0.00031 -0.02041 0.00255 139 18 H 1S -0.00843 -0.02237 -0.01111 -0.01171 -0.00044 140 2S -0.00439 -0.02868 -0.00358 -0.01177 -0.00081 141 19 O 1S 0.00668 -0.00086 0.00316 0.00068 -0.00009 142 2S -0.01638 0.00403 -0.00710 -0.00509 0.00031 143 2PX 0.01209 -0.01228 0.01429 0.00718 -0.00067 144 2PY 0.01213 -0.00638 -0.00171 0.00689 -0.00026 145 2PZ -0.00817 0.00384 -0.01309 0.01264 -0.00002 146 3S -0.01711 0.00193 -0.00794 0.00883 -0.00036 147 3PX 0.00388 -0.01132 0.00918 0.00292 -0.00025 148 3PY 0.00927 -0.00301 -0.00092 0.00235 -0.00006 149 3PZ -0.00686 0.00574 -0.01146 0.00748 0.00007 150 4XX -0.00102 -0.00048 -0.00015 -0.00004 0.00006 151 4YY -0.00025 0.00062 0.00008 -0.00132 0.00002 152 4ZZ 0.00128 0.00159 0.00068 -0.00120 0.00004 153 4XY -0.00057 -0.00002 -0.00045 0.00031 -0.00001 154 4XZ -0.00010 0.00076 -0.00008 -0.00043 0.00000 155 4YZ 0.00013 -0.00066 0.00020 0.00039 -0.00005 156 20 O 1S -0.00107 0.00056 -0.00515 -0.00590 -0.00014 157 2S 0.00912 -0.00307 0.01312 0.01138 0.00042 158 2PX 0.07266 0.05129 0.03427 -0.04483 -0.00490 159 2PY 0.03664 -0.01299 -0.00796 -0.02238 -0.00060 160 2PZ -0.12236 -0.04053 -0.05978 0.05637 0.00346 161 3S -0.01442 -0.01288 0.01034 0.02354 0.00010 162 3PX 0.06261 0.04288 0.02957 -0.03652 -0.00300 163 3PY 0.02156 -0.01035 -0.00639 -0.01457 -0.00033 164 3PZ -0.08927 -0.03617 -0.04461 0.04906 0.00237 165 4XX -0.00039 0.00204 0.00030 -0.00149 0.00029 166 4YY 0.00297 -0.00123 -0.00072 -0.00117 -0.00013 167 4ZZ 0.00103 -0.00104 0.00026 0.00072 -0.00015 168 4XY 0.00252 0.00224 0.00114 -0.00149 -0.00021 169 4XZ 0.00002 -0.00175 0.00020 0.00079 -0.00005 170 4YZ -0.00450 -0.00101 -0.00181 0.00153 0.00018 171 21 C 1S -0.00419 -0.00009 -0.00054 0.00091 0.00019 172 2S 0.00365 -0.00108 -0.00173 -0.00438 -0.00027 173 2PX -0.01183 0.00107 0.00003 0.01205 0.00070 174 2PY -0.00686 -0.00034 0.00553 0.00634 0.00041 175 2PZ 0.00594 -0.00528 0.00623 0.00582 -0.00038 176 3S 0.00440 0.00163 -0.00136 -0.00769 -0.00040 177 3PX 0.00239 0.00022 0.00342 0.00317 -0.00035 178 3PY 0.00407 -0.00577 0.00180 0.00554 -0.00022 179 3PZ -0.01251 -0.01009 -0.00615 0.01236 -0.00006 180 4XX -0.00389 -0.00120 -0.00208 0.00178 0.00025 181 4YY -0.00108 0.00037 -0.00031 0.00057 -0.00005 182 4ZZ 0.00517 0.00101 0.00271 -0.00227 -0.00018 183 4XY -0.00118 -0.00217 -0.00108 0.00121 0.00006 184 4XZ 0.00127 -0.00027 0.00014 -0.00085 -0.00007 185 4YZ 0.00447 0.00182 0.00117 -0.00203 -0.00014 186 22 H 1S -0.01720 -0.00327 -0.00794 0.01004 0.00089 187 2S -0.02995 -0.00806 -0.01448 0.01801 0.00148 188 23 H 1S 0.01932 0.00150 0.01077 -0.00686 -0.00065 189 2S 0.03526 0.01102 0.02149 -0.01683 -0.00053 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00075 0.00133 43 4XY -0.00021 0.00018 0.00048 44 4XZ -0.00035 -0.00008 0.00000 0.00093 45 4YZ 0.00018 0.00004 0.00023 -0.00006 0.00070 46 4 C 1S 0.00155 -0.00420 -0.00156 -0.00213 -0.00421 47 2S -0.00326 0.00722 0.00308 0.00392 0.00841 48 2PX 0.00029 -0.00639 0.00407 0.01035 -0.00519 49 2PY 0.01207 -0.00851 0.00039 -0.00293 0.00337 50 2PZ 0.00177 0.00443 -0.00527 -0.00377 -0.00905 51 3S -0.00533 0.00809 0.00240 0.00251 0.00507 52 3PX 0.00010 -0.00511 0.00298 0.00777 -0.00133 53 3PY 0.00298 -0.00382 -0.00025 -0.00015 -0.00007 54 3PZ 0.00079 0.00264 -0.00203 -0.00296 -0.00156 55 4XX -0.00007 -0.00011 -0.00022 -0.00008 -0.00039 56 4YY 0.00092 -0.00041 -0.00008 -0.00025 0.00012 57 4ZZ -0.00064 0.00009 0.00007 0.00026 -0.00036 58 4XY 0.00014 -0.00024 0.00000 0.00021 0.00020 59 4XZ -0.00047 0.00039 -0.00021 0.00031 -0.00003 60 4YZ 0.00035 -0.00029 -0.00002 -0.00030 0.00041 61 5 H 1S -0.00252 0.00058 -0.00017 -0.00004 -0.00108 62 2S -0.00366 0.00156 0.00008 0.00012 -0.00044 63 6 H 1S -0.00541 0.00600 -0.00051 0.00386 -0.00430 64 2S -0.00514 0.00363 -0.00146 0.00294 -0.00652 65 7 C 1S -0.00028 -0.00013 -0.00035 0.00057 0.00037 66 2S 0.00069 0.00050 0.00033 -0.00100 -0.00050 67 2PX 0.00033 -0.00271 -0.00141 0.00596 0.00158 68 2PY -0.00144 0.00129 -0.00105 -0.00141 0.00048 69 2PZ -0.00043 0.00302 0.00091 -0.00630 -0.00136 70 3S 0.00237 0.00044 0.00033 -0.00273 -0.00138 71 3PX 0.00035 -0.00259 -0.00053 0.00453 0.00045 72 3PY -0.00129 0.00181 -0.00017 -0.00163 0.00028 73 3PZ -0.00039 0.00207 0.00059 -0.00438 -0.00126 74 4XX -0.00006 0.00011 -0.00006 -0.00016 -0.00001 75 4YY 0.00000 -0.00004 0.00004 -0.00005 -0.00004 76 4ZZ 0.00000 -0.00007 -0.00007 0.00027 0.00010 77 4XY -0.00013 0.00007 0.00010 -0.00028 -0.00013 78 4XZ -0.00006 0.00004 -0.00009 -0.00002 0.00001 79 4YZ 0.00008 0.00005 -0.00013 0.00017 0.00013 80 8 H 1S -0.00033 -0.00040 -0.00020 0.00072 0.00014 81 2S -0.00059 -0.00141 0.00003 0.00160 -0.00009 82 9 C 1S 0.00031 -0.00079 -0.00025 0.00155 0.00052 83 2S -0.00170 0.00089 0.00108 -0.00395 -0.00126 84 2PX 0.00228 -0.00196 -0.00260 0.00701 0.00284 85 2PY 0.00277 -0.00190 0.00083 0.00397 -0.00032 86 2PZ -0.00087 -0.00147 0.00275 -0.00337 -0.00283 87 3S -0.00371 0.00150 0.00194 -0.00522 -0.00089 88 3PX 0.00215 -0.00160 -0.00122 0.00477 0.00263 89 3PY -0.00008 0.00042 0.00012 0.00252 0.00075 90 3PZ -0.00093 -0.00008 0.00190 -0.00339 -0.00109 91 4XX -0.00002 -0.00015 -0.00005 0.00026 -0.00014 92 4YY 0.00018 0.00004 -0.00003 -0.00012 0.00001 93 4ZZ -0.00005 0.00002 0.00000 0.00011 0.00014 94 4XY 0.00010 -0.00014 -0.00002 0.00016 0.00001 95 4XZ -0.00004 0.00022 -0.00016 -0.00023 0.00006 96 4YZ -0.00019 0.00036 0.00002 -0.00047 -0.00006 97 10 H 1S -0.00171 0.00265 -0.00062 -0.00335 0.00055 98 2S -0.00082 0.00290 -0.00087 -0.00164 0.00155 99 11 H 1S 0.01634 -0.00970 -0.00295 -0.00195 0.00193 100 2S 0.01547 -0.00749 -0.00222 -0.00327 0.00199 101 12 H 1S 0.00078 -0.00025 -0.00060 -0.00018 0.00046 102 2S 0.00151 -0.00121 -0.00074 -0.00014 0.00050 103 13 C 1S 0.00152 -0.00045 0.00269 -0.00424 0.00254 104 2S -0.00336 -0.00022 -0.00520 0.00790 -0.00489 105 2PX -0.00296 0.00145 -0.00478 0.00515 -0.00639 106 2PY 0.00942 -0.00199 -0.00389 -0.00538 -0.00200 107 2PZ -0.00237 -0.01052 -0.00544 0.00062 -0.00306 108 3S -0.00711 0.00066 -0.00478 0.01018 -0.00600 109 3PX -0.00232 0.00185 -0.00237 0.00209 -0.00362 110 3PY 0.00354 -0.00038 -0.00166 -0.00316 -0.00065 111 3PZ -0.00166 -0.00397 -0.00262 -0.00004 -0.00135 112 4XX -0.00031 -0.00048 0.00024 0.00000 -0.00003 113 4YY 0.00085 -0.00031 -0.00021 -0.00028 -0.00005 114 4ZZ -0.00037 0.00078 0.00019 0.00015 0.00036 115 4XY -0.00026 0.00010 0.00020 -0.00005 0.00015 116 4XZ -0.00015 -0.00002 -0.00020 0.00022 -0.00004 117 4YZ -0.00014 0.00047 0.00025 0.00008 0.00003 118 14 H 1S -0.00269 0.00791 0.00211 0.00375 0.00098 119 2S -0.00208 0.00849 0.00253 0.00083 0.00283 120 15 H 1S -0.00247 -0.00321 0.00111 0.00094 0.00127 121 2S -0.00183 -0.00276 0.00255 -0.00191 0.00141 122 16 C 1S -0.00143 0.00053 0.00093 -0.00006 0.00064 123 2S 0.00323 -0.00124 -0.00173 0.00013 -0.00122 124 2PX 0.00080 -0.00175 -0.00065 0.00150 -0.00066 125 2PY -0.00804 0.00210 0.00627 0.00189 0.00405 126 2PZ 0.00077 -0.00044 -0.00062 0.00117 -0.00038 127 3S 0.00585 -0.00262 -0.00247 0.00095 -0.00080 128 3PX -0.00013 -0.00058 -0.00023 0.00058 -0.00034 129 3PY -0.00551 0.00110 0.00285 0.00257 0.00139 130 3PZ 0.00039 0.00006 -0.00044 0.00070 0.00006 131 4XX -0.00011 0.00016 0.00021 -0.00011 0.00009 132 4YY 0.00008 -0.00010 -0.00028 0.00025 -0.00020 133 4ZZ -0.00024 0.00004 0.00016 -0.00001 0.00013 134 4XY 0.00017 -0.00014 0.00009 -0.00011 0.00019 135 4XZ 0.00004 -0.00008 -0.00002 0.00009 0.00000 136 4YZ 0.00010 0.00028 0.00011 0.00003 0.00008 137 17 H 1S -0.00148 -0.00042 0.00087 -0.00005 0.00047 138 2S -0.00246 -0.00047 0.00078 -0.00028 0.00048 139 18 H 1S -0.00103 0.00158 0.00091 -0.00023 0.00040 140 2S -0.00204 0.00284 0.00120 -0.00119 0.00008 141 19 O 1S -0.00007 -0.00017 0.00011 0.00009 -0.00002 142 2S 0.00009 0.00040 -0.00025 -0.00036 -0.00004 143 2PX -0.00003 0.00016 0.00121 -0.00187 -0.00076 144 2PY 0.00071 -0.00072 0.00066 0.00078 -0.00013 145 2PZ 0.00107 -0.00087 -0.00055 0.00320 0.00079 146 3S -0.00018 0.00073 -0.00031 -0.00038 0.00033 147 3PX -0.00004 0.00040 0.00090 -0.00188 -0.00074 148 3PY 0.00073 -0.00085 0.00058 0.00088 -0.00014 149 3PZ 0.00081 -0.00100 -0.00051 0.00313 0.00068 150 4XX 0.00000 0.00007 0.00002 -0.00015 -0.00002 151 4YY -0.00001 0.00004 -0.00003 -0.00009 -0.00002 152 4ZZ 0.00001 -0.00011 0.00003 0.00015 0.00001 153 4XY 0.00003 -0.00002 -0.00002 0.00009 0.00003 154 4XZ -0.00001 0.00001 -0.00003 -0.00002 0.00000 155 4YZ 0.00000 -0.00002 0.00001 0.00000 -0.00001 156 20 O 1S 0.00030 0.00013 0.00009 -0.00014 -0.00009 157 2S -0.00063 -0.00025 -0.00031 0.00020 0.00021 158 2PX 0.00105 -0.00019 0.00141 0.00081 -0.00046 159 2PY 0.00025 0.00007 0.00008 -0.00002 -0.00036 160 2PZ 0.00006 0.00117 -0.00060 -0.00137 0.00047 161 3S -0.00065 0.00050 -0.00094 0.00106 -0.00041 162 3PX 0.00057 -0.00051 0.00124 0.00014 -0.00028 163 3PY 0.00010 0.00027 -0.00015 -0.00035 -0.00038 164 3PZ 0.00022 0.00048 -0.00066 -0.00036 0.00077 165 4XX -0.00011 -0.00001 0.00009 -0.00026 -0.00004 166 4YY 0.00008 -0.00001 -0.00002 -0.00006 0.00002 167 4ZZ 0.00000 -0.00001 -0.00003 0.00009 0.00010 168 4XY 0.00003 0.00002 0.00002 -0.00002 0.00003 169 4XZ -0.00005 0.00008 -0.00007 -0.00009 0.00001 170 4YZ -0.00005 0.00011 -0.00001 -0.00018 0.00001 171 21 C 1S 0.00011 -0.00013 -0.00001 0.00031 -0.00002 172 2S -0.00014 0.00063 -0.00017 -0.00102 0.00002 173 2PX -0.00013 -0.00055 0.00015 0.00053 0.00008 174 2PY -0.00016 -0.00011 -0.00030 0.00031 0.00010 175 2PZ 0.00021 0.00008 -0.00034 -0.00018 0.00021 176 3S 0.00008 0.00088 -0.00014 -0.00215 0.00004 177 3PX -0.00019 0.00033 0.00001 -0.00071 0.00001 178 3PY 0.00015 -0.00015 -0.00014 0.00032 0.00012 179 3PZ 0.00018 0.00031 -0.00058 -0.00027 0.00048 180 4XX -0.00003 -0.00006 -0.00003 0.00014 0.00005 181 4YY 0.00003 0.00001 0.00004 0.00002 0.00000 182 4ZZ -0.00001 0.00000 0.00003 -0.00007 -0.00003 183 4XY -0.00002 0.00004 0.00001 -0.00008 -0.00002 184 4XZ 0.00001 0.00002 -0.00003 -0.00004 -0.00001 185 4YZ 0.00005 -0.00007 0.00003 0.00014 0.00000 186 22 H 1S -0.00014 -0.00027 -0.00012 0.00054 0.00019 187 2S 0.00005 -0.00087 -0.00027 0.00200 0.00042 188 23 H 1S -0.00001 0.00019 0.00000 -0.00050 -0.00011 189 2S -0.00024 -0.00052 0.00061 0.00063 -0.00069 46 47 48 49 50 46 4 C 1S 2.05295 47 2S -0.06159 0.32502 48 2PX 0.00049 -0.00182 0.36340 49 2PY 0.00058 0.00024 0.00151 0.41334 50 2PZ -0.00129 -0.00659 0.02987 -0.00093 0.39763 51 3S -0.16162 0.24439 0.00224 0.01209 0.04595 52 3PX -0.00325 0.00818 0.22328 0.00820 -0.04473 53 3PY 0.00170 -0.01285 0.02256 0.13592 0.00025 54 3PZ -0.00709 0.02650 -0.04742 -0.01026 0.12397 55 4XX -0.01249 -0.01250 -0.00081 -0.00324 0.00347 56 4YY -0.01692 -0.00306 -0.00075 0.01254 0.00403 57 4ZZ -0.01742 -0.00227 0.00579 -0.01285 -0.00211 58 4XY 0.00128 -0.00234 -0.00055 0.00143 -0.00882 59 4XZ -0.00374 0.00798 -0.00169 -0.00794 0.00536 60 4YZ 0.00184 -0.00294 -0.00999 0.00054 -0.01344 61 5 H 1S 0.01244 -0.02531 -0.00576 -0.04281 -0.02159 62 2S 0.01478 -0.02491 -0.02256 -0.08391 -0.04710 63 6 H 1S -0.06072 0.11399 0.11470 -0.13273 0.19841 64 2S -0.01370 0.02632 0.10654 -0.11774 0.18450 65 7 C 1S -0.00108 0.00300 0.01072 0.00246 -0.00777 66 2S 0.00162 -0.00287 -0.02645 -0.00473 0.01446 67 2PX -0.00376 0.00775 0.07707 0.01633 -0.04684 68 2PY -0.00055 0.00090 -0.00725 -0.00549 -0.00142 69 2PZ 0.00435 -0.00756 -0.08482 -0.01601 0.04881 70 3S 0.00591 -0.02381 -0.03584 -0.00770 0.05509 71 3PX -0.00210 0.00064 0.07320 0.02079 -0.03160 72 3PY -0.00130 0.00889 -0.03413 -0.00981 -0.00178 73 3PZ 0.00272 -0.00976 -0.05438 -0.00599 0.04587 74 4XX 0.00004 0.00004 -0.00224 -0.00073 0.00086 75 4YY -0.00011 0.00012 -0.00038 0.00063 0.00070 76 4ZZ -0.00034 0.00064 0.00370 0.00032 -0.00267 77 4XY 0.00023 -0.00065 -0.00020 -0.00009 0.00080 78 4XZ -0.00011 -0.00006 -0.00009 0.00044 0.00056 79 4YZ -0.00014 0.00084 -0.00035 -0.00013 -0.00087 80 8 H 1S -0.00059 -0.00037 0.01575 0.00209 -0.00771 81 2S -0.00095 -0.00234 0.04510 0.01333 -0.01192 82 9 C 1S -0.00166 0.00116 0.00416 0.00083 -0.00392 83 2S 0.00180 -0.00602 -0.01241 0.00014 0.01720 84 2PX -0.00484 0.01380 0.01313 0.00386 -0.02142 85 2PY -0.00044 0.00088 0.00840 0.00409 -0.00208 86 2PZ 0.00667 -0.02032 0.00037 0.00084 0.02030 87 3S 0.00493 0.00653 -0.02666 -0.01262 -0.00771 88 3PX -0.00487 0.01779 0.01825 0.00411 -0.04003 89 3PY -0.00262 0.01393 -0.00437 -0.00273 -0.02383 90 3PZ 0.00710 -0.00704 -0.01506 -0.00150 0.00367 91 4XX 0.00003 -0.00027 0.00261 0.00023 0.00025 92 4YY -0.00020 -0.00036 -0.00225 0.00039 0.00211 93 4ZZ -0.00108 0.00087 0.00294 -0.00001 -0.00330 94 4XY -0.00006 -0.00018 0.00513 0.00105 -0.00184 95 4XZ 0.00025 -0.00052 -0.00626 -0.00017 0.00395 96 4YZ -0.00004 0.00038 -0.00560 -0.00101 0.00269 97 10 H 1S -0.00134 0.00451 -0.02319 -0.00432 0.00548 98 2S -0.00290 0.01156 -0.03415 -0.00322 -0.00536 99 11 H 1S 0.01176 -0.02412 0.00317 0.03567 0.02587 100 2S 0.01270 -0.02431 -0.00517 0.07156 0.04316 101 12 H 1S -0.00846 0.01861 -0.00227 0.03517 -0.00160 102 2S -0.01192 0.02565 0.00235 0.06906 -0.01111 103 13 C 1S -0.00305 0.00575 -0.00983 -0.00204 -0.00884 104 2S 0.00636 -0.01554 0.02420 0.00661 0.02326 105 2PX 0.00777 -0.02085 -0.00551 0.00340 0.04206 106 2PY -0.00155 0.00401 -0.00749 0.00339 -0.00449 107 2PZ 0.01196 -0.03063 0.02623 0.01198 0.03200 108 3S 0.00750 -0.01400 0.07514 -0.00793 0.02502 109 3PX 0.00543 -0.01340 -0.00472 -0.01096 0.04156 110 3PY -0.00353 0.00823 -0.02127 0.00359 -0.01208 111 3PZ 0.00712 -0.01494 0.00468 0.00311 0.02260 112 4XX 0.00035 -0.00105 0.00702 0.00037 -0.00253 113 4YY 0.00060 -0.00149 0.00106 0.00165 0.00323 114 4ZZ -0.00191 0.00375 -0.00888 -0.00371 -0.00403 115 4XY -0.00038 0.00100 0.00092 -0.00163 -0.00299 116 4XZ -0.00061 0.00129 -0.00323 -0.00166 -0.00343 117 4YZ -0.00035 0.00111 0.00104 -0.00042 -0.00227 118 14 H 1S -0.00783 0.01868 -0.02625 -0.01469 -0.01848 119 2S -0.01119 0.02695 -0.07034 -0.02200 -0.02826 120 15 H 1S 0.00181 -0.00306 0.03517 0.00231 -0.01178 121 2S 0.00194 -0.00334 0.02810 -0.00221 -0.00874 122 16 C 1S -0.00255 0.00488 -0.00700 0.00338 -0.00234 123 2S 0.00450 -0.00821 0.01809 -0.00651 0.00174 124 2PX 0.00593 -0.00885 0.02340 -0.01767 -0.00415 125 2PY -0.00382 0.00885 0.00965 -0.01109 -0.02805 126 2PZ 0.00447 -0.00850 0.02133 -0.01545 -0.00444 127 3S 0.01239 -0.02380 0.03195 -0.02460 0.01170 128 3PX 0.00426 -0.00667 0.00833 -0.02101 -0.00363 129 3PY -0.00323 0.00794 0.02328 -0.00673 -0.02892 130 3PZ 0.00227 -0.00423 0.00674 -0.00989 -0.00119 131 4XX 0.00011 -0.00014 -0.00125 -0.00142 0.00014 132 4YY -0.00015 0.00033 0.00210 0.00189 -0.00001 133 4ZZ -0.00016 0.00008 -0.00035 -0.00085 -0.00041 134 4XY -0.00017 0.00068 0.00066 0.00031 -0.00102 135 4XZ 0.00032 -0.00060 0.00104 -0.00122 -0.00071 136 4YZ -0.00015 0.00067 -0.00010 -0.00100 -0.00102 137 17 H 1S -0.00060 0.00042 0.00061 0.00279 -0.00086 138 2S -0.00113 0.00020 -0.00565 0.00477 0.00527 139 18 H 1S -0.00102 0.00114 -0.00865 -0.00113 0.00058 140 2S -0.00141 0.00202 -0.03321 -0.00638 0.01034 141 19 O 1S 0.00034 -0.00021 0.00091 0.00027 -0.00033 142 2S 0.00025 -0.00066 -0.00068 0.00111 0.00168 143 2PX 0.00112 -0.00232 -0.02197 0.00000 0.01266 144 2PY -0.00055 0.00149 0.00691 0.00366 -0.00151 145 2PZ -0.00240 0.00416 0.03225 0.00286 -0.01571 146 3S -0.00486 0.00594 -0.01291 -0.00739 -0.00360 147 3PX 0.00171 -0.00401 -0.02120 0.00010 0.01616 148 3PY 0.00121 -0.00028 0.01451 0.00542 -0.00370 149 3PZ -0.00279 0.00376 0.03610 0.00411 -0.01663 150 4XX 0.00056 -0.00029 -0.00166 0.00010 0.00124 151 4YY 0.00027 -0.00029 -0.00077 0.00043 0.00086 152 4ZZ 0.00046 -0.00017 0.00328 0.00101 -0.00151 153 4XY -0.00007 0.00010 0.00054 -0.00006 -0.00052 154 4XZ -0.00002 -0.00005 -0.00066 -0.00004 0.00027 155 4YZ 0.00015 0.00002 -0.00029 -0.00002 0.00001 156 20 O 1S -0.00040 0.00200 0.00489 -0.00056 -0.00287 157 2S 0.00128 -0.00313 -0.01314 0.00158 0.00447 158 2PX -0.00145 0.01407 0.02668 -0.00201 -0.01634 159 2PY 0.00064 0.00136 -0.00380 -0.00520 0.00397 160 2PZ -0.00076 -0.01551 -0.01282 0.00611 0.00090 161 3S -0.00104 -0.01029 -0.02307 0.00009 0.02534 162 3PX -0.00039 0.01018 0.01761 -0.00162 -0.01472 163 3PY 0.00000 -0.00126 -0.01021 -0.00464 0.01008 164 3PZ -0.00082 -0.00898 -0.00596 0.00456 -0.00415 165 4XX 0.00012 -0.00036 0.00019 0.00038 0.00001 166 4YY -0.00014 0.00039 -0.00185 -0.00006 0.00012 167 4ZZ -0.00027 0.00128 0.00068 -0.00004 -0.00170 168 4XY -0.00006 0.00070 0.00058 -0.00022 -0.00102 169 4XZ 0.00015 -0.00023 -0.00269 -0.00004 0.00095 170 4YZ 0.00001 -0.00071 -0.00168 0.00013 0.00027 171 21 C 1S -0.00072 0.00109 0.00529 0.00079 -0.00101 172 2S 0.00082 -0.00269 -0.01527 -0.00269 0.00301 173 2PX -0.00078 0.00179 0.00747 0.00258 0.00086 174 2PY 0.00006 -0.00006 -0.00211 0.00005 0.00269 175 2PZ 0.00245 -0.00482 -0.01835 0.00051 0.00019 176 3S 0.00367 -0.00336 -0.02868 0.00113 0.00504 177 3PX -0.00269 0.00128 -0.01957 -0.00339 0.00694 178 3PY 0.00043 -0.00053 -0.00581 -0.00006 -0.00039 179 3PZ 0.00079 -0.00293 -0.02269 0.00256 0.00026 180 4XX -0.00053 0.00014 0.00228 0.00049 -0.00053 181 4YY -0.00012 0.00013 0.00077 0.00021 -0.00049 182 4ZZ 0.00020 0.00017 -0.00155 -0.00044 0.00020 183 4XY -0.00003 -0.00031 -0.00151 -0.00008 0.00085 184 4XZ 0.00029 -0.00019 -0.00151 -0.00022 0.00060 185 4YZ 0.00003 0.00053 0.00179 -0.00002 -0.00096 186 22 H 1S -0.00099 0.00046 0.00893 0.00193 -0.00134 187 2S -0.00075 0.00026 0.03013 0.00613 -0.01030 188 23 H 1S 0.00161 -0.00231 -0.01193 -0.00234 0.00199 189 2S 0.00222 -0.00037 0.02029 -0.00633 0.00004 51 52 53 54 55 51 3S 0.24265 52 3PX -0.00220 0.15161 53 3PY 0.00678 0.01691 0.05598 54 3PZ 0.02021 -0.04902 -0.01028 0.06050 55 4XX -0.00819 -0.00108 -0.00054 0.00025 0.00073 56 4YY -0.00264 -0.00106 0.00293 0.00081 0.00010 57 4ZZ -0.00056 0.00319 -0.00273 -0.00107 0.00023 58 4XY -0.00482 0.00137 -0.00037 -0.00252 0.00014 59 4XZ 0.00661 -0.00143 -0.00264 0.00247 -0.00008 60 4YZ -0.00580 -0.00390 -0.00028 -0.00193 -0.00002 61 5 H 1S -0.06095 0.00057 -0.02087 0.00389 0.00091 62 2S -0.06666 -0.00454 -0.03651 0.00401 0.00158 63 6 H 1S 0.11578 0.04013 -0.03895 0.05657 -0.00180 64 2S 0.05406 0.03439 -0.02731 0.04068 0.00105 65 7 C 1S -0.00067 0.00774 -0.00063 -0.00504 -0.00007 66 2S -0.00073 -0.01824 -0.00175 0.00988 0.00021 67 2PX 0.02260 0.06757 0.02087 -0.04931 0.00010 68 2PY 0.01517 -0.01243 -0.00248 0.00031 -0.00040 69 2PZ -0.02328 -0.07812 -0.02591 0.04845 0.00031 70 3S -0.02227 -0.03458 -0.00908 0.02590 0.00075 71 3PX 0.01465 0.05818 0.01997 -0.03717 0.00007 72 3PY 0.00899 -0.02676 -0.00699 0.01057 -0.00014 73 3PZ -0.01213 -0.05305 -0.01332 0.03468 0.00036 74 4XX -0.00077 -0.00221 -0.00093 0.00121 0.00002 75 4YY 0.00033 -0.00014 0.00067 0.00057 0.00000 76 4ZZ 0.00090 0.00317 0.00010 -0.00225 -0.00002 77 4XY 0.00060 -0.00114 0.00032 0.00014 -0.00009 78 4XZ 0.00226 0.00001 0.00093 -0.00079 -0.00003 79 4YZ -0.00037 0.00041 -0.00087 -0.00062 0.00009 80 8 H 1S 0.01333 0.01326 0.00866 -0.00929 -0.00039 81 2S 0.01740 0.03324 0.01743 -0.01865 -0.00061 82 9 C 1S 0.00366 0.00601 0.00447 -0.00516 -0.00066 83 2S -0.00312 -0.01415 -0.00324 0.01224 0.00061 84 2PX -0.01193 0.02799 -0.00273 -0.01200 0.00165 85 2PY -0.00999 0.01607 0.00838 -0.00315 -0.00002 86 2PZ -0.00181 -0.01597 0.01339 0.01784 -0.00129 87 3S 0.00826 -0.02426 -0.00303 0.01343 -0.00039 88 3PX -0.00967 0.02836 -0.00390 -0.01601 0.00034 89 3PY 0.00629 0.00537 -0.00100 -0.00733 -0.00002 90 3PZ 0.00083 -0.01969 0.00404 0.01212 -0.00117 91 4XX -0.00235 0.00087 0.00058 0.00140 -0.00008 92 4YY -0.00038 -0.00145 -0.00027 0.00071 0.00003 93 4ZZ 0.00304 0.00288 0.00024 -0.00318 0.00001 94 4XY 0.00173 0.00372 0.00116 -0.00274 -0.00002 95 4XZ 0.00070 -0.00417 -0.00096 0.00185 0.00020 96 4YZ -0.00044 -0.00506 -0.00192 0.00278 0.00003 97 10 H 1S 0.00827 -0.01879 -0.01311 0.00262 0.00069 98 2S 0.00975 -0.02114 -0.01617 -0.00040 0.00069 99 11 H 1S -0.05312 -0.00106 0.00118 0.01395 -0.00060 100 2S -0.04921 -0.00730 0.00799 0.01956 -0.00026 101 12 H 1S 0.05301 0.00003 0.03214 0.00200 -0.00044 102 2S 0.05812 0.00482 0.04573 -0.00258 -0.00116 103 13 C 1S 0.00499 -0.00819 -0.00493 -0.00282 -0.00098 104 2S -0.01001 0.01796 0.00984 0.00390 0.00167 105 2PX 0.01021 -0.01467 0.01903 -0.00186 0.00170 106 2PY -0.01178 -0.00637 0.00542 0.00911 -0.00109 107 2PZ -0.03452 0.02452 0.03374 0.01132 0.00327 108 3S 0.01482 0.05347 0.01985 -0.01201 0.00211 109 3PX 0.00860 -0.01249 0.00466 0.00426 0.00127 110 3PY 0.00718 -0.01461 0.00666 0.00408 -0.00098 111 3PZ -0.00788 0.00631 0.01510 0.00469 0.00182 112 4XX -0.00105 0.00469 0.00163 -0.00118 -0.00005 113 4YY -0.00246 0.00025 0.00014 0.00103 0.00005 114 4ZZ 0.00364 -0.00503 -0.00307 -0.00061 -0.00008 115 4XY -0.00146 0.00170 -0.00118 -0.00004 -0.00004 116 4XZ 0.00119 -0.00145 0.00019 -0.00109 -0.00001 117 4YZ 0.00088 0.00045 -0.00139 -0.00100 -0.00012 118 14 H 1S 0.02427 -0.01828 -0.02400 -0.00801 -0.00105 119 2S 0.02859 -0.04463 -0.03128 -0.00484 -0.00112 120 15 H 1S -0.01730 0.03148 0.00175 0.00129 0.00027 121 2S -0.01790 0.02120 -0.00003 0.00603 -0.00046 122 16 C 1S 0.01249 -0.00587 0.00317 -0.00123 -0.00038 123 2S -0.02236 0.01417 -0.00523 0.00109 0.00064 124 2PX -0.06962 0.03362 -0.01419 0.01597 0.00049 125 2PY 0.01786 0.01180 -0.00790 -0.01685 0.00010 126 2PZ -0.03537 0.01574 -0.02165 -0.00133 0.00080 127 3S -0.05646 0.02649 -0.02062 0.00194 0.00192 128 3PX -0.03816 0.01493 -0.01105 0.00910 0.00037 129 3PY 0.01494 0.02085 0.00083 -0.01718 0.00003 130 3PZ -0.01631 0.00659 -0.01150 -0.00083 0.00042 131 4XX -0.00087 -0.00170 -0.00214 0.00058 0.00006 132 4YY 0.00088 0.00173 0.00176 -0.00001 0.00000 133 4ZZ 0.00216 0.00007 0.00069 -0.00135 -0.00008 134 4XY -0.00155 0.00141 -0.00023 0.00084 -0.00004 135 4XZ -0.00247 0.00137 -0.00079 -0.00025 -0.00001 136 4YZ 0.00070 -0.00015 -0.00128 -0.00051 -0.00007 137 17 H 1S 0.01454 0.00266 0.01181 -0.00441 -0.00018 138 2S 0.02244 -0.00200 0.01608 -0.00484 -0.00044 139 18 H 1S 0.02436 -0.01614 -0.00459 -0.00855 0.00034 140 2S 0.02283 -0.03608 -0.00885 0.00293 0.00026 141 19 O 1S -0.00425 0.00108 -0.00031 0.00231 0.00013 142 2S 0.01275 -0.00207 0.00219 -0.00610 -0.00050 143 2PX -0.00871 -0.01949 -0.00155 0.01631 -0.00013 144 2PY -0.00448 0.00549 0.00350 0.00192 -0.00004 145 2PZ -0.00473 0.03474 -0.00099 -0.01225 -0.00022 146 3S 0.01457 -0.00492 -0.00039 -0.00582 -0.00068 147 3PX -0.00548 -0.02063 -0.00184 0.01439 0.00007 148 3PY -0.00485 0.01013 0.00349 -0.00115 -0.00005 149 3PZ 0.00074 0.03508 0.00227 -0.01579 -0.00019 150 4XX -0.00024 -0.00164 -0.00051 0.00096 -0.00001 151 4YY 0.00045 -0.00083 0.00010 0.00028 0.00000 152 4ZZ -0.00025 0.00234 0.00086 -0.00118 -0.00001 153 4XY -0.00012 0.00066 -0.00007 -0.00049 0.00002 154 4XZ 0.00068 -0.00037 0.00040 -0.00014 -0.00001 155 4YZ 0.00011 -0.00029 0.00014 -0.00003 0.00001 156 20 O 1S 0.00489 0.00065 -0.00019 -0.00270 -0.00013 157 2S -0.01363 -0.00344 -0.00081 0.00772 0.00054 158 2PX -0.02695 0.01022 -0.00303 0.01109 -0.00269 159 2PY 0.00630 -0.01011 -0.00193 0.00944 0.00040 160 2PZ 0.05884 0.00542 0.01073 -0.04169 0.00201 161 3S -0.01447 -0.00855 -0.00022 0.00974 0.00095 162 3PX -0.02285 0.00578 -0.00219 0.01066 -0.00203 163 3PY 0.00362 -0.01271 -0.00190 0.00950 0.00038 164 3PZ 0.03953 0.00878 0.00650 -0.03161 0.00158 165 4XX 0.00096 -0.00025 0.00032 -0.00011 -0.00003 166 4YY 0.00037 -0.00165 -0.00017 0.00097 0.00001 167 4ZZ -0.00041 0.00065 -0.00041 -0.00027 -0.00001 168 4XY -0.00094 0.00017 -0.00034 0.00028 -0.00013 169 4XZ -0.00099 -0.00182 -0.00047 0.00109 0.00007 170 4YZ 0.00221 -0.00089 0.00028 -0.00113 0.00008 171 21 C 1S 0.00277 0.00433 -0.00070 -0.00204 -0.00038 172 2S 0.00071 -0.01184 -0.00022 0.00370 0.00033 173 2PX -0.00111 0.00796 0.00117 -0.00207 -0.00051 174 2PY -0.00608 0.00036 -0.00191 0.00277 -0.00012 175 2PZ -0.01424 -0.01197 0.00312 0.00434 0.00119 176 3S 0.00048 -0.02301 -0.00015 0.00798 0.00015 177 3PX -0.00187 -0.01384 -0.00186 0.00744 -0.00028 178 3PY -0.00593 -0.00267 -0.00149 0.00332 0.00009 179 3PZ 0.00157 -0.01130 0.00231 -0.00137 0.00068 180 4XX 0.00201 0.00222 0.00028 -0.00179 0.00003 181 4YY 0.00062 0.00089 0.00002 -0.00067 -0.00006 182 4ZZ -0.00253 -0.00198 -0.00022 0.00197 0.00000 183 4XY 0.00127 -0.00106 0.00020 0.00001 0.00009 184 4XZ -0.00015 -0.00128 -0.00017 0.00073 0.00001 185 4YZ -0.00150 0.00111 -0.00004 0.00054 -0.00006 186 22 H 1S 0.00664 0.00961 0.00132 -0.00672 -0.00012 187 2S 0.01055 0.02844 0.00406 -0.01850 0.00017 188 23 H 1S -0.01360 -0.01159 0.00063 0.00847 0.00064 189 2S -0.02222 0.00692 -0.00107 0.00878 0.00021 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00051 0.00107 58 4XY 0.00010 -0.00022 0.00080 59 4XZ -0.00031 0.00016 -0.00004 0.00070 60 4YZ 0.00004 -0.00009 0.00037 -0.00036 0.00133 61 5 H 1S 0.00186 0.00082 0.00441 0.00000 0.00763 62 2S -0.00141 0.00207 0.00466 0.00042 0.00811 63 6 H 1S -0.00370 0.00495 -0.00646 0.00807 -0.01184 64 2S -0.00320 0.00544 -0.00613 0.00591 -0.01138 65 7 C 1S -0.00009 0.00010 0.00001 0.00010 0.00009 66 2S 0.00011 -0.00029 -0.00018 -0.00010 0.00039 67 2PX 0.00019 -0.00115 0.00039 0.00098 0.00013 68 2PY -0.00065 0.00164 -0.00093 -0.00008 0.00005 69 2PZ -0.00022 0.00114 0.00042 -0.00096 -0.00009 70 3S 0.00167 -0.00072 -0.00095 -0.00082 -0.00124 71 3PX 0.00038 -0.00053 0.00035 0.00030 -0.00114 72 3PY -0.00091 0.00069 0.00045 0.00034 0.00104 73 3PZ 0.00019 0.00076 -0.00053 -0.00073 -0.00091 74 4XX 0.00001 0.00007 0.00013 0.00005 -0.00002 75 4YY -0.00002 0.00000 -0.00010 -0.00004 0.00007 76 4ZZ 0.00001 -0.00008 0.00011 0.00007 -0.00007 77 4XY -0.00010 0.00027 -0.00032 -0.00015 0.00003 78 4XZ -0.00008 0.00007 -0.00032 -0.00004 0.00014 79 4YZ 0.00011 -0.00029 0.00035 0.00021 -0.00004 80 8 H 1S -0.00036 0.00072 -0.00146 -0.00027 0.00024 81 2S -0.00045 0.00125 -0.00248 -0.00080 -0.00035 82 9 C 1S -0.00014 -0.00095 0.00079 0.00040 -0.00017 83 2S -0.00023 0.00085 -0.00130 -0.00101 0.00015 84 2PX 0.00236 -0.00518 0.00519 0.00317 -0.00097 85 2PY 0.00063 -0.00172 0.00095 0.00036 0.00002 86 2PZ -0.00246 0.00541 -0.00557 -0.00468 0.00106 87 3S -0.00240 0.00309 -0.00198 -0.00130 0.00222 88 3PX 0.00145 -0.00328 0.00443 0.00201 0.00020 89 3PY -0.00041 -0.00110 0.00221 0.00109 0.00055 90 3PZ -0.00168 0.00336 -0.00331 -0.00287 0.00174 91 4XX -0.00002 0.00039 -0.00020 -0.00002 -0.00005 92 4YY 0.00011 -0.00018 0.00003 0.00003 0.00002 93 4ZZ -0.00006 -0.00014 0.00015 0.00001 -0.00002 94 4XY 0.00005 0.00003 -0.00004 -0.00002 0.00003 95 4XZ 0.00009 -0.00035 0.00013 0.00009 -0.00003 96 4YZ 0.00001 0.00005 0.00006 0.00006 -0.00005 97 10 H 1S 0.00042 -0.00093 0.00115 0.00101 -0.00019 98 2S 0.00074 -0.00247 0.00310 0.00160 0.00007 99 11 H 1S 0.00793 -0.00349 0.00137 -0.00270 0.00523 100 2S 0.00859 -0.00615 0.00141 -0.00334 0.00306 101 12 H 1S -0.00130 -0.00064 0.00023 -0.00039 0.00182 102 2S -0.00118 -0.00078 -0.00037 -0.00097 0.00228 103 13 C 1S 0.00075 -0.00098 -0.00016 -0.00102 0.00090 104 2S -0.00154 0.00151 0.00019 0.00218 -0.00192 105 2PX -0.00304 0.00434 0.00107 0.00557 -0.00336 106 2PY 0.00117 -0.00113 -0.00139 -0.00178 0.00224 107 2PZ -0.00264 0.00325 0.00069 0.00449 -0.00242 108 3S -0.00428 0.00294 -0.00065 0.00315 -0.00360 109 3PX -0.00170 0.00205 0.00010 0.00319 -0.00271 110 3PY -0.00023 0.00019 -0.00123 -0.00096 0.00219 111 3PZ -0.00134 0.00089 0.00027 0.00235 -0.00141 112 4XX -0.00020 0.00045 -0.00022 -0.00018 -0.00001 113 4YY 0.00035 -0.00027 0.00008 -0.00009 0.00004 114 4ZZ -0.00006 -0.00024 0.00024 0.00016 0.00019 115 4XY -0.00010 -0.00004 -0.00007 -0.00014 0.00004 116 4XZ -0.00022 0.00019 0.00017 0.00031 0.00009 117 4YZ -0.00005 -0.00001 -0.00005 -0.00016 0.00002 118 14 H 1S 0.00028 -0.00148 0.00073 -0.00072 0.00061 119 2S 0.00047 -0.00273 0.00153 -0.00032 0.00189 120 15 H 1S -0.00012 0.00012 -0.00102 -0.00165 0.00018 121 2S -0.00014 0.00121 -0.00241 -0.00262 0.00062 122 16 C 1S -0.00018 0.00013 -0.00024 -0.00007 -0.00013 123 2S 0.00035 -0.00028 0.00063 0.00011 0.00062 124 2PX -0.00026 0.00024 -0.00068 -0.00010 0.00126 125 2PY -0.00182 0.00127 0.00109 0.00049 -0.00002 126 2PZ -0.00075 0.00006 0.00084 0.00046 0.00076 127 3S 0.00215 -0.00218 0.00313 0.00074 0.00090 128 3PX -0.00049 0.00051 -0.00052 -0.00014 0.00146 129 3PY -0.00219 0.00157 0.00088 0.00068 0.00001 130 3PZ -0.00025 -0.00027 0.00013 0.00023 0.00076 131 4XX 0.00001 -0.00004 0.00036 0.00004 -0.00012 132 4YY -0.00009 0.00002 -0.00003 0.00000 0.00009 133 4ZZ 0.00003 0.00008 -0.00036 -0.00002 -0.00009 134 4XY 0.00007 -0.00015 -0.00005 -0.00017 0.00022 135 4XZ 0.00005 0.00000 -0.00013 0.00000 -0.00008 136 4YZ 0.00002 -0.00008 -0.00005 -0.00012 0.00017 137 17 H 1S 0.00010 0.00058 -0.00104 0.00002 -0.00066 138 2S -0.00012 0.00103 -0.00296 -0.00001 -0.00108 139 18 H 1S -0.00027 0.00003 0.00188 0.00066 -0.00074 140 2S -0.00052 0.00047 0.00176 0.00072 -0.00086 141 19 O 1S 0.00004 -0.00003 0.00032 -0.00006 -0.00017 142 2S -0.00016 0.00009 -0.00082 0.00002 0.00023 143 2PX 0.00062 0.00003 0.00151 -0.00016 -0.00106 144 2PY 0.00048 -0.00048 0.00011 0.00004 0.00002 145 2PZ -0.00039 -0.00145 -0.00079 0.00029 0.00063 146 3S -0.00061 -0.00024 -0.00105 0.00055 0.00136 147 3PX 0.00052 0.00008 0.00101 -0.00023 -0.00104 148 3PY 0.00050 -0.00032 0.00031 -0.00013 -0.00028 149 3PZ -0.00024 -0.00109 -0.00054 0.00033 0.00033 150 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 151 4YY 0.00000 0.00004 -0.00007 -0.00005 -0.00002 152 4ZZ 0.00003 0.00004 -0.00001 -0.00003 -0.00005 153 4XY -0.00002 -0.00003 -0.00002 0.00000 0.00006 154 4XZ -0.00002 0.00002 -0.00011 0.00000 0.00004 155 4YZ 0.00004 0.00000 0.00010 0.00003 -0.00002 156 20 O 1S 0.00023 0.00055 -0.00003 -0.00001 0.00002 157 2S -0.00026 -0.00102 0.00016 -0.00007 0.00012 158 2PX 0.00051 0.00373 -0.00199 0.00001 0.00046 159 2PY 0.00072 0.00118 -0.00006 -0.00039 -0.00013 160 2PZ -0.00105 -0.00490 0.00230 -0.00007 -0.00004 161 3S -0.00009 -0.00206 -0.00025 0.00072 -0.00075 162 3PX 0.00013 0.00316 -0.00175 -0.00043 0.00077 163 3PY 0.00055 0.00072 -0.00042 -0.00019 -0.00010 164 3PZ -0.00049 -0.00412 0.00240 0.00029 -0.00005 165 4XX -0.00010 0.00012 -0.00014 -0.00015 0.00005 166 4YY 0.00006 0.00005 0.00002 -0.00002 0.00006 167 4ZZ 0.00004 -0.00003 0.00017 0.00011 -0.00002 168 4XY 0.00002 0.00013 -0.00006 0.00002 0.00005 169 4XZ 0.00004 -0.00007 0.00003 0.00006 0.00001 170 4YZ -0.00008 -0.00014 0.00004 -0.00004 0.00002 171 21 C 1S -0.00006 -0.00010 0.00008 0.00019 -0.00006 172 2S -0.00015 0.00010 -0.00037 -0.00028 0.00022 173 2PX 0.00003 -0.00043 0.00010 0.00026 -0.00010 174 2PY -0.00019 -0.00025 0.00010 0.00022 -0.00022 175 2PZ -0.00013 -0.00055 -0.00020 0.00000 0.00046 176 3S -0.00003 0.00026 -0.00081 -0.00058 0.00051 177 3PX 0.00006 0.00010 -0.00066 0.00011 0.00032 178 3PY 0.00013 -0.00030 0.00045 0.00012 0.00010 179 3PZ -0.00010 -0.00122 -0.00029 0.00011 0.00055 180 4XX -0.00003 -0.00015 0.00008 0.00000 -0.00003 181 4YY -0.00001 -0.00005 0.00001 0.00001 -0.00001 182 4ZZ 0.00005 0.00020 -0.00005 -0.00001 0.00000 183 4XY 0.00001 -0.00010 0.00011 0.00000 -0.00005 184 4XZ 0.00002 0.00004 -0.00004 -0.00001 0.00002 185 4YZ 0.00003 0.00014 -0.00012 -0.00002 0.00005 186 22 H 1S -0.00009 -0.00067 0.00028 0.00013 -0.00012 187 2S -0.00015 -0.00148 0.00111 0.00034 -0.00040 188 23 H 1S -0.00002 0.00050 -0.00026 -0.00018 0.00016 189 2S 0.00001 0.00172 0.00035 -0.00007 -0.00057 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.17544 0.16460 63 6 H 1S -0.02196 -0.02565 0.21712 64 2S -0.02565 -0.03262 0.17545 0.16461 65 7 C 1S -0.00038 -0.00041 -0.00010 -0.00075 2.05293 66 2S 0.00273 0.00290 -0.00094 -0.00067 -0.06290 67 2PX -0.00741 -0.01786 -0.00314 0.00172 0.01238 68 2PY 0.00176 0.00236 0.00186 0.00232 0.00423 69 2PZ 0.00678 0.01623 0.00130 -0.00219 0.01362 70 3S -0.00432 -0.00757 0.00962 0.01500 -0.17955 71 3PX -0.01343 -0.02285 0.00076 0.00661 0.02125 72 3PY 0.00854 0.01388 -0.00455 -0.00922 0.00797 73 3PZ -0.00302 0.00056 0.00620 0.00598 -0.00010 74 4XX 0.00119 0.00110 0.00000 0.00009 -0.01258 75 4YY -0.00013 -0.00007 0.00002 -0.00015 -0.01770 76 4ZZ -0.00057 -0.00047 -0.00006 -0.00026 -0.01407 77 4XY -0.00009 -0.00038 0.00050 0.00126 0.00104 78 4XZ -0.00030 -0.00057 0.00020 0.00045 -0.00350 79 4YZ -0.00024 0.00025 -0.00051 -0.00108 0.00392 80 8 H 1S -0.00196 -0.00481 0.00152 0.00325 -0.06744 81 2S -0.01021 -0.01640 0.00529 0.00971 -0.01789 82 9 C 1S -0.00010 -0.00075 -0.00038 -0.00041 0.01906 83 2S -0.00095 -0.00068 0.00273 0.00290 -0.04081 84 2PX -0.00314 0.00173 -0.00742 -0.01788 0.00924 85 2PY -0.00186 -0.00232 -0.00176 -0.00235 -0.08070 86 2PZ 0.00130 -0.00221 0.00680 0.01629 -0.00792 87 3S 0.00961 0.01498 -0.00432 -0.00755 0.00600 88 3PX 0.00077 0.00663 -0.01345 -0.02288 0.00182 89 3PY 0.00454 0.00922 -0.00854 -0.01388 -0.00011 90 3PZ 0.00622 0.00598 -0.00300 0.00060 -0.00301 91 4XX 0.00000 0.00009 0.00119 0.00110 0.00329 92 4YY 0.00002 -0.00015 -0.00013 -0.00007 -0.00641 93 4ZZ -0.00006 -0.00026 -0.00057 -0.00047 0.00325 94 4XY -0.00050 -0.00126 0.00009 0.00038 0.00022 95 4XZ 0.00020 0.00045 -0.00030 -0.00057 0.00109 96 4YZ 0.00051 0.00108 0.00024 -0.00025 0.00101 97 10 H 1S 0.00152 0.00325 -0.00196 -0.00482 0.01630 98 2S 0.00529 0.00971 -0.01021 -0.01643 0.01925 99 11 H 1S -0.00982 -0.01846 -0.02239 -0.02605 -0.00218 100 2S -0.01990 -0.02674 -0.02783 -0.03238 -0.00386 101 12 H 1S -0.02240 -0.02605 -0.00981 -0.01846 0.00461 102 2S -0.02783 -0.03238 -0.01989 -0.02673 0.00460 103 13 C 1S -0.00066 0.00020 -0.00688 -0.00893 -0.00146 104 2S 0.00088 -0.00142 0.01532 0.02092 0.00288 105 2PX 0.00228 -0.00432 0.02586 0.04975 0.00344 106 2PY 0.00122 0.00129 -0.01079 -0.01658 0.00187 107 2PZ 0.00113 -0.00463 0.02147 0.04419 0.00258 108 3S 0.00360 -0.00099 0.03824 0.04551 0.00535 109 3PX 0.00132 -0.00278 0.02539 0.03708 0.00028 110 3PY -0.00027 -0.00076 -0.01218 -0.01471 0.00111 111 3PZ 0.00002 -0.00365 0.01191 0.02296 0.00191 112 4XX -0.00007 -0.00046 0.00078 0.00153 -0.00015 113 4YY -0.00009 -0.00040 0.00002 -0.00021 -0.00001 114 4ZZ 0.00074 0.00169 -0.00214 -0.00335 -0.00027 115 4XY 0.00095 0.00211 -0.00057 -0.00143 0.00000 116 4XZ 0.00032 0.00053 -0.00086 -0.00015 0.00024 117 4YZ 0.00057 0.00147 -0.00057 -0.00137 -0.00004 118 14 H 1S 0.00329 0.00942 -0.00943 -0.02113 -0.00116 119 2S 0.00728 0.01688 -0.02253 -0.03592 -0.00294 120 15 H 1S -0.00043 0.00115 0.00058 -0.00368 -0.00012 121 2S 0.00038 0.00179 0.00187 -0.00146 -0.00080 122 16 C 1S -0.00688 -0.00894 -0.00066 0.00020 -0.00282 123 2S 0.01533 0.02093 0.00088 -0.00144 0.00429 124 2PX 0.02584 0.04972 0.00228 -0.00432 0.00907 125 2PY 0.01079 0.01658 -0.00122 -0.00127 0.00138 126 2PZ 0.02149 0.04423 0.00113 -0.00464 -0.00461 127 3S 0.03828 0.04556 0.00360 -0.00101 0.01482 128 3PX 0.02539 0.03707 0.00133 -0.00277 0.00893 129 3PY 0.01219 0.01472 0.00027 0.00077 0.00356 130 3PZ 0.01193 0.02300 0.00005 -0.00364 -0.00379 131 4XX 0.00078 0.00152 -0.00007 -0.00046 -0.00134 132 4YY 0.00002 -0.00021 -0.00009 -0.00041 0.00011 133 4ZZ -0.00214 -0.00335 0.00074 0.00170 0.00044 134 4XY 0.00057 0.00143 -0.00095 -0.00211 0.00041 135 4XZ -0.00085 -0.00014 0.00032 0.00053 0.00073 136 4YZ 0.00056 0.00137 -0.00056 -0.00146 -0.00007 137 17 H 1S -0.00943 -0.02113 0.00329 0.00942 0.00561 138 2S -0.02253 -0.03593 0.00729 0.01689 0.00226 139 18 H 1S 0.00057 -0.00371 -0.00043 0.00117 -0.00663 140 2S 0.00185 -0.00151 0.00040 0.00184 -0.00856 141 19 O 1S 0.00100 -0.00012 -0.00029 -0.00071 0.00456 142 2S -0.00348 -0.00177 0.00087 0.00249 -0.00848 143 2PX 0.00792 0.00150 -0.00077 0.00151 0.05723 144 2PY -0.00322 0.00433 0.00021 -0.00289 0.02707 145 2PZ -0.01464 0.00109 0.00066 -0.00919 0.03018 146 3S 0.00281 0.00881 -0.00105 -0.00193 0.01614 147 3PX 0.00388 -0.00125 0.00077 0.00369 0.02631 148 3PY -0.00348 0.00082 0.00021 -0.00168 0.02047 149 3PZ -0.01203 -0.00264 0.00132 -0.00508 0.01370 150 4XX -0.00013 0.00015 -0.00002 -0.00014 -0.00411 151 4YY -0.00035 -0.00091 0.00003 0.00026 -0.00144 152 4ZZ -0.00020 -0.00062 -0.00007 0.00029 -0.00050 153 4XY -0.00006 0.00020 -0.00013 -0.00024 -0.00463 154 4XZ -0.00037 -0.00043 0.00003 0.00029 -0.00463 155 4YZ 0.00071 -0.00005 -0.00011 0.00011 -0.00250 156 20 O 1S -0.00029 -0.00071 0.00099 -0.00012 -0.00129 157 2S 0.00087 0.00249 -0.00348 -0.00177 0.00615 158 2PX -0.00077 0.00150 0.00792 0.00152 -0.00824 159 2PY -0.00021 0.00291 0.00321 -0.00433 0.02280 160 2PZ 0.00065 -0.00917 -0.01464 0.00105 -0.00059 161 3S -0.00106 -0.00194 0.00281 0.00881 -0.00637 162 3PX 0.00077 0.00369 0.00388 -0.00123 -0.00566 163 3PY -0.00022 0.00168 0.00348 -0.00081 0.01371 164 3PZ 0.00131 -0.00507 -0.01203 -0.00267 0.00025 165 4XX -0.00002 -0.00014 -0.00013 0.00015 0.00048 166 4YY 0.00003 0.00026 -0.00035 -0.00091 0.00139 167 4ZZ -0.00007 0.00029 -0.00020 -0.00062 0.00109 168 4XY 0.00013 0.00024 0.00006 -0.00020 0.00089 169 4XZ 0.00003 0.00029 -0.00037 -0.00043 -0.00004 170 4YZ 0.00011 -0.00011 -0.00071 0.00005 0.00074 171 21 C 1S 0.00109 -0.00020 0.00110 -0.00020 -0.00280 172 2S -0.00249 -0.00066 -0.00250 -0.00066 0.00540 173 2PX 0.00172 0.00001 0.00173 0.00001 -0.01126 174 2PY -0.00091 -0.00045 0.00092 0.00045 0.00125 175 2PZ -0.00614 0.00085 -0.00616 0.00085 -0.00851 176 3S -0.00642 -0.00421 -0.00646 -0.00423 0.00875 177 3PX -0.00007 -0.00029 -0.00007 -0.00029 -0.00884 178 3PY 0.00238 0.00364 -0.00237 -0.00363 0.00102 179 3PZ -0.00787 -0.00395 -0.00789 -0.00397 -0.00683 180 4XX 0.00009 -0.00015 0.00010 -0.00015 -0.00146 181 4YY -0.00008 -0.00012 -0.00008 -0.00012 0.00204 182 4ZZ 0.00009 0.00024 0.00008 0.00024 -0.00085 183 4XY 0.00018 -0.00011 -0.00018 0.00011 0.00086 184 4XZ -0.00010 -0.00016 -0.00010 -0.00016 0.00004 185 4YZ -0.00030 0.00036 0.00030 -0.00036 0.00005 186 22 H 1S 0.00055 -0.00087 0.00055 -0.00088 -0.00470 187 2S -0.00008 -0.00138 -0.00006 -0.00138 -0.00407 188 23 H 1S -0.00145 0.00244 -0.00146 0.00246 -0.00289 189 2S 0.00836 0.00937 0.00837 0.00941 -0.00162 66 67 68 69 70 66 2S 0.33277 67 2PX -0.01754 0.34114 68 2PY -0.01230 -0.03568 0.42505 69 2PZ -0.02547 -0.01993 -0.02818 0.38252 70 3S 0.27790 -0.09328 0.01093 -0.01278 0.31741 71 3PX -0.04161 0.15702 -0.03009 -0.07675 -0.06764 72 3PY -0.00539 -0.04405 0.11399 0.02349 -0.01006 73 3PZ -0.01561 -0.07155 0.01126 0.17690 0.01526 74 4XX -0.01105 0.01124 0.00834 0.01266 -0.00922 75 4YY 0.00064 -0.00662 -0.01081 -0.00664 0.00104 76 4ZZ -0.00733 -0.00188 0.01044 -0.00398 -0.00576 77 4XY -0.00201 0.00500 0.00151 0.01121 -0.00381 78 4XZ 0.00832 0.01126 0.00893 0.00316 0.00259 79 4YZ -0.00805 0.01149 -0.00860 0.00858 -0.01208 80 8 H 1S 0.13365 -0.07792 0.17637 -0.18057 0.13351 81 2S 0.04136 -0.03814 0.14032 -0.16174 0.04162 82 9 C 1S -0.04081 0.00926 0.08071 -0.00785 0.00601 83 2S 0.07664 -0.01779 -0.16697 0.01251 0.02457 84 2PX -0.01776 0.12909 -0.00693 -0.09005 -0.04092 85 2PY 0.16696 0.00681 -0.31475 -0.03320 0.14153 86 2PZ 0.01267 -0.09008 0.03293 0.13316 0.06003 87 3S 0.02458 -0.04098 -0.14153 0.05995 -0.04585 88 3PX -0.00020 0.08109 -0.00500 -0.05311 -0.01911 89 3PY 0.01854 0.01239 -0.09248 -0.01522 -0.00966 90 3PZ 0.01274 -0.05611 0.03579 0.09228 0.03186 91 4XX -0.00781 -0.00200 0.01367 0.00098 -0.00489 92 4YY 0.01141 0.00099 -0.00782 0.00091 0.01061 93 4ZZ -0.00754 0.00293 0.00958 -0.00498 -0.00772 94 4XY -0.00064 0.01146 -0.00391 -0.00385 -0.00661 95 4XZ -0.00248 -0.00059 0.00379 0.00047 -0.00299 96 4YZ -0.00201 -0.00374 0.00000 0.01406 -0.00432 97 10 H 1S -0.03525 0.00841 0.04328 0.00098 -0.06632 98 2S -0.03698 0.01891 0.06455 0.01500 -0.05823 99 11 H 1S 0.00384 0.00335 -0.01100 -0.00448 0.02329 100 2S 0.00689 -0.00209 -0.02255 0.00457 0.03272 101 12 H 1S -0.00900 0.01795 -0.01647 -0.00627 -0.02904 102 2S -0.00762 0.02733 -0.02412 -0.01806 -0.03499 103 13 C 1S 0.00215 -0.00951 0.00004 0.00801 0.00835 104 2S -0.00502 0.01923 -0.00010 -0.01748 -0.01222 105 2PX -0.00571 0.02348 0.00267 -0.01990 -0.02107 106 2PY -0.00241 0.00792 0.00008 -0.00645 -0.00868 107 2PZ -0.00296 0.01052 -0.00059 -0.01226 -0.01816 108 3S -0.00576 0.07123 -0.00956 -0.05794 -0.02962 109 3PX 0.00009 0.00996 0.00052 -0.00391 -0.00380 110 3PY -0.00046 0.00240 0.00516 0.00430 -0.00863 111 3PZ -0.00201 0.01340 0.00237 -0.01363 -0.01113 112 4XX 0.00014 -0.00215 0.00130 0.00081 0.00004 113 4YY -0.00002 0.00135 -0.00089 -0.00064 0.00022 114 4ZZ 0.00057 0.00003 -0.00030 0.00026 0.00039 115 4XY -0.00018 -0.00014 -0.00033 0.00055 -0.00079 116 4XZ -0.00035 0.00177 0.00015 -0.00112 -0.00156 117 4YZ 0.00007 -0.00057 0.00098 0.00037 0.00092 118 14 H 1S 0.00136 -0.00122 0.00116 0.00332 0.00828 119 2S 0.00496 -0.01095 0.00425 0.01178 0.01211 120 15 H 1S -0.00036 -0.00831 0.00071 0.00547 0.00217 121 2S 0.00036 -0.02879 0.00600 0.02657 0.00804 122 16 C 1S 0.00530 -0.00767 0.00346 0.00189 0.00796 123 2S -0.00872 0.02177 -0.00702 -0.00372 -0.01998 124 2PX -0.01964 0.02854 -0.01208 -0.01224 -0.04019 125 2PY -0.00339 0.00154 -0.00467 0.00527 -0.00865 126 2PZ 0.00880 -0.00614 0.00910 -0.00880 0.02999 127 3S -0.02928 0.02926 -0.02636 -0.02019 -0.03593 128 3PX -0.01558 0.00537 -0.00807 -0.01456 -0.02398 129 3PY -0.00582 0.02111 -0.00948 -0.00533 -0.01969 130 3PZ 0.00553 -0.00131 0.01047 -0.01495 0.01138 131 4XX 0.00210 -0.00799 0.00210 0.00620 0.00527 132 4YY -0.00032 0.00331 -0.00077 -0.00229 -0.00183 133 4ZZ -0.00091 0.00472 -0.00113 -0.00328 -0.00263 134 4XY -0.00076 0.00078 -0.00055 -0.00024 -0.00148 135 4XZ -0.00166 0.00243 -0.00078 -0.00104 -0.00187 136 4YZ 0.00038 0.00058 -0.00038 -0.00108 0.00097 137 17 H 1S -0.01074 0.02108 -0.00838 -0.00767 -0.03140 138 2S -0.00496 0.01985 0.00005 -0.02343 -0.02353 139 18 H 1S 0.01282 -0.02882 0.01030 0.01918 0.03018 140 2S 0.01773 -0.06542 0.01896 0.04299 0.04599 141 19 O 1S -0.00656 -0.02956 -0.00745 -0.01989 0.03773 142 2S 0.00975 0.06723 0.02756 0.04700 -0.09441 143 2PX -0.12526 -0.19765 -0.10860 -0.17313 -0.04540 144 2PY -0.05483 -0.10383 -0.03223 -0.06312 -0.07610 145 2PZ -0.05565 -0.16624 -0.05812 -0.05826 -0.06979 146 3S -0.02382 0.05825 -0.03696 0.03633 -0.14984 147 3PX -0.06396 -0.11813 -0.05894 -0.08395 -0.01000 148 3PY -0.04183 -0.07236 -0.02641 -0.04917 -0.05564 149 3PZ -0.02391 -0.07684 -0.03417 -0.04766 -0.04446 150 4XX 0.00658 -0.00400 0.00788 0.00717 0.00724 151 4YY 0.00142 0.00469 0.00068 0.00339 0.00313 152 4ZZ -0.00031 0.00069 0.00442 -0.00856 0.00194 153 4XY 0.00918 0.01025 -0.00305 0.00954 0.00533 154 4XZ 0.00755 0.00456 0.00331 -0.00247 0.00496 155 4YZ 0.00452 0.00984 -0.00319 0.00085 0.00403 156 20 O 1S 0.00454 0.00808 -0.00181 0.00528 -0.02385 157 2S -0.01450 -0.02110 0.01650 -0.00809 0.04849 158 2PX 0.01877 -0.04394 -0.03802 0.02779 0.02669 159 2PY -0.05430 -0.02895 0.05638 -0.00887 -0.13065 160 2PZ 0.00306 0.03380 -0.04373 -0.05357 -0.00374 161 3S -0.00023 -0.04438 -0.02533 -0.04289 0.09189 162 3PX 0.01352 -0.03742 -0.02235 0.03336 0.01921 163 3PY -0.03636 -0.02569 0.04030 -0.00692 -0.08468 164 3PZ 0.00013 0.03647 -0.03507 -0.05141 -0.00864 165 4XX -0.00032 -0.00183 0.00343 0.00421 0.00007 166 4YY -0.00221 -0.00110 0.00260 0.00180 -0.00720 167 4ZZ -0.00131 0.00246 0.00260 -0.00101 -0.00216 168 4XY -0.00186 -0.00228 0.00561 0.00040 0.00026 169 4XZ 0.00018 0.00060 -0.00110 0.00044 -0.00010 170 4YZ -0.00175 -0.00163 0.00373 -0.00009 -0.00036 171 21 C 1S 0.00521 0.00902 -0.00941 0.00238 0.00617 172 2S -0.01467 -0.02253 0.02969 -0.00499 -0.00902 173 2PX 0.02881 0.02612 -0.01728 0.02082 0.04398 174 2PY -0.00308 -0.04070 -0.01885 -0.03273 0.02060 175 2PZ 0.02033 0.02475 -0.01726 0.00549 0.03757 176 3S -0.00961 -0.04211 0.04819 -0.00156 0.00757 177 3PX 0.01563 0.00580 -0.01456 0.02154 0.02343 178 3PY -0.00329 -0.03892 -0.00022 -0.02527 0.00818 179 3PZ 0.01412 0.01842 -0.01566 0.00148 0.01148 180 4XX 0.00360 0.00788 0.00167 0.00539 0.00042 181 4YY -0.00454 -0.00922 -0.00476 -0.00653 -0.00439 182 4ZZ 0.00141 0.00420 0.00198 0.00278 0.00313 183 4XY -0.00200 -0.00095 0.00090 -0.00317 -0.00073 184 4XZ 0.00017 0.00308 -0.00001 0.00223 -0.00206 185 4YZ 0.00002 -0.00286 0.00220 0.00165 -0.00096 186 22 H 1S 0.01249 0.02115 0.00566 0.01095 0.01149 187 2S 0.01245 0.04378 -0.00611 -0.00413 -0.00136 188 23 H 1S 0.00535 0.00923 0.00498 0.00847 0.01995 189 2S 0.00090 0.01376 -0.00199 0.00895 0.01801 71 72 73 74 75 71 3PX 0.09926 72 3PY -0.02680 0.05253 73 3PZ -0.05847 0.02394 0.10071 74 4XX 0.00276 0.00199 0.00431 0.00279 75 4YY -0.00037 -0.00113 -0.00160 -0.00096 0.00119 76 4ZZ -0.00050 0.00154 -0.00197 -0.00042 -0.00014 77 4XY 0.00055 0.00185 0.00405 0.00081 -0.00014 78 4XZ 0.00147 0.00078 -0.00122 0.00014 -0.00063 79 4YZ 0.00454 -0.00125 0.00071 0.00048 -0.00009 80 8 H 1S -0.02564 0.03568 -0.06278 -0.00943 0.00045 81 2S 0.00208 0.02044 -0.06026 -0.00737 0.00036 82 9 C 1S 0.00182 0.00012 -0.00299 0.00329 -0.00641 83 2S -0.00019 -0.01856 0.01268 -0.00781 0.01141 84 2PX 0.08110 -0.01245 -0.05607 -0.00201 0.00100 85 2PY 0.00501 -0.09249 -0.03585 -0.01367 0.00782 86 2PZ -0.05315 0.01516 0.09223 0.00097 0.00093 87 3S -0.01911 0.00966 0.03186 -0.00488 0.01060 88 3PX 0.04218 -0.01205 -0.04334 -0.00069 -0.00162 89 3PY 0.01205 -0.01467 -0.01645 -0.00402 0.00310 90 3PZ -0.04338 0.01647 0.05671 0.00242 -0.00113 91 4XX -0.00069 0.00402 0.00242 0.00059 -0.00025 92 4YY -0.00162 -0.00310 -0.00114 -0.00025 -0.00004 93 4ZZ 0.00302 0.00162 -0.00285 0.00017 -0.00032 94 4XY 0.00625 -0.00141 -0.00413 0.00019 -0.00013 95 4XZ 0.00036 0.00216 0.00161 -0.00001 0.00021 96 4YZ -0.00432 0.00326 0.00707 0.00058 -0.00017 97 10 H 1S 0.00323 0.02773 0.00000 0.00324 0.00005 98 2S 0.00223 0.02804 0.00224 0.00471 -0.00317 99 11 H 1S 0.00205 -0.01138 -0.00385 -0.00033 0.00016 100 2S -0.00229 -0.01531 0.00127 0.00011 -0.00005 101 12 H 1S 0.01764 0.00558 -0.00599 -0.00001 0.00151 102 2S 0.02258 0.00385 -0.01394 -0.00159 0.00242 103 13 C 1S -0.00684 0.00003 0.00723 -0.00010 0.00000 104 2S 0.01836 -0.00215 -0.01044 0.00008 0.00020 105 2PX 0.02169 0.00438 -0.01417 0.00053 -0.00044 106 2PY 0.00266 0.00232 -0.01070 0.00021 0.00038 107 2PZ 0.01075 -0.00641 -0.00843 -0.00045 0.00045 108 3S 0.04830 -0.01516 -0.04240 -0.00159 -0.00019 109 3PX 0.00684 0.00112 -0.00413 0.00056 -0.00071 110 3PY -0.00202 0.00691 -0.00096 0.00036 0.00028 111 3PZ 0.00969 -0.00378 -0.00875 -0.00028 0.00005 112 4XX -0.00079 -0.00005 0.00097 -0.00007 0.00008 113 4YY 0.00064 -0.00068 -0.00082 0.00003 -0.00002 114 4ZZ -0.00054 0.00089 0.00009 -0.00001 -0.00004 115 4XY -0.00058 -0.00063 -0.00012 0.00012 -0.00003 116 4XZ 0.00110 0.00031 -0.00111 0.00002 -0.00004 117 4YZ -0.00035 0.00092 0.00029 0.00003 -0.00003 118 14 H 1S -0.00183 0.00613 0.00324 0.00039 -0.00047 119 2S -0.01151 0.01206 0.00808 0.00064 -0.00062 120 15 H 1S -0.00535 -0.00647 0.00554 -0.00016 0.00037 121 2S -0.02056 -0.00281 0.01912 0.00090 0.00022 122 16 C 1S -0.00606 0.00510 0.00171 -0.00112 0.00020 123 2S 0.00665 -0.00813 -0.01193 0.00193 -0.00096 124 2PX 0.00954 -0.02404 -0.02452 0.00477 -0.00147 125 2PY -0.00323 -0.00417 0.00398 0.00028 -0.00045 126 2PZ -0.00128 0.01471 -0.00551 -0.00072 -0.00008 127 3S 0.01618 -0.01482 -0.02300 0.00007 -0.00009 128 3PX 0.00211 -0.01033 -0.01402 0.00132 0.00013 129 3PY 0.01007 -0.00402 -0.00757 -0.00019 -0.00015 130 3PZ -0.00054 0.00728 -0.00850 -0.00203 0.00025 131 4XX -0.00449 0.00260 0.00461 0.00011 -0.00009 132 4YY 0.00226 -0.00015 -0.00180 -0.00009 0.00008 133 4ZZ 0.00249 -0.00242 -0.00213 -0.00014 0.00002 134 4XY 0.00010 -0.00074 -0.00069 0.00014 0.00000 135 4XZ 0.00151 -0.00139 -0.00121 0.00015 -0.00006 136 4YZ 0.00039 0.00053 -0.00069 -0.00011 0.00005 137 17 H 1S 0.00868 -0.01768 -0.00739 0.00062 -0.00027 138 2S 0.01016 -0.01765 -0.01197 -0.00146 0.00033 139 18 H 1S -0.01473 0.01887 0.01984 -0.00147 0.00013 140 2S -0.03529 0.02788 0.03930 -0.00035 0.00015 141 19 O 1S 0.00343 -0.01121 0.01009 -0.00436 0.00165 142 2S -0.01228 0.02297 -0.02343 0.01093 -0.00373 143 2PX -0.03574 -0.01922 -0.03989 0.00560 0.00748 144 2PY 0.00346 0.05267 -0.00713 -0.01353 0.01636 145 2PZ -0.07746 -0.02166 -0.02658 -0.03017 0.00676 146 3S -0.01350 0.01537 -0.03899 0.00898 -0.00007 147 3PX -0.02201 -0.00569 -0.01126 0.00600 0.00426 148 3PY 0.00331 0.03276 -0.00734 -0.00913 0.01091 149 3PZ -0.03511 -0.01625 -0.02791 -0.02101 0.00440 150 4XX -0.00372 0.00308 0.00427 -0.00034 -0.00010 151 4YY -0.00004 -0.00292 0.00117 0.00077 -0.00086 152 4ZZ 0.00278 0.00059 -0.00304 -0.00006 0.00013 153 4XY 0.00164 -0.00190 0.00202 -0.00025 -0.00031 154 4XZ 0.00095 0.00050 -0.00221 0.00021 -0.00013 155 4YZ 0.00479 -0.00125 -0.00036 0.00101 -0.00016 156 20 O 1S 0.00216 0.00898 -0.00232 0.00007 -0.00111 157 2S -0.00466 -0.01491 0.00974 0.00015 0.00170 158 2PX -0.04459 -0.00744 0.00524 0.00250 -0.00339 159 2PY 0.01565 0.07119 0.02549 -0.00132 0.00517 160 2PZ 0.03685 -0.03160 -0.04260 -0.00205 -0.00175 161 3S -0.01379 -0.04137 -0.00882 -0.00295 0.00285 162 3PX -0.03752 -0.00243 0.01196 0.00159 -0.00176 163 3PY 0.00727 0.04880 0.01788 -0.00135 0.00394 164 3PZ 0.03394 -0.02524 -0.03890 -0.00189 -0.00074 165 4XX -0.00093 0.00159 0.00276 -0.00004 0.00013 166 4YY -0.00001 0.00370 0.00215 0.00015 0.00004 167 4ZZ 0.00108 0.00114 -0.00116 0.00026 -0.00013 168 4XY -0.00241 0.00102 -0.00007 0.00037 -0.00043 169 4XZ 0.00045 0.00055 0.00065 -0.00004 0.00025 170 4YZ -0.00043 0.00044 -0.00008 0.00011 -0.00024 171 21 C 1S 0.00602 -0.00629 0.00012 -0.00032 0.00082 172 2S -0.01122 0.01391 0.00468 0.00101 -0.00209 173 2PX 0.01724 0.00106 0.00867 -0.00419 0.00342 174 2PY -0.03481 -0.03130 -0.02149 -0.00030 -0.00261 175 2PZ 0.01851 0.00235 -0.00070 -0.00233 0.00272 176 3S -0.01705 0.02189 0.01468 -0.00034 -0.00150 177 3PX -0.00030 0.00127 0.01086 0.00022 0.00138 178 3PY -0.01618 -0.00244 -0.00596 -0.00235 0.00092 179 3PZ 0.00866 -0.00385 -0.00494 -0.00322 0.00139 180 4XX 0.00289 -0.00021 0.00131 -0.00059 -0.00008 181 4YY -0.00399 -0.00207 -0.00334 -0.00021 0.00014 182 4ZZ 0.00186 0.00166 0.00197 0.00099 -0.00010 183 4XY 0.00349 0.00248 0.00092 0.00005 0.00051 184 4XZ 0.00017 -0.00032 0.00070 0.00062 -0.00029 185 4YZ -0.00044 0.00270 0.00220 -0.00094 0.00046 186 22 H 1S 0.01121 0.00268 0.00344 -0.00349 0.00060 187 2S 0.02451 -0.00763 -0.01211 -0.00589 0.00093 188 23 H 1S 0.00694 0.00933 0.00675 0.00218 0.00015 189 2S 0.01035 0.00664 0.00670 0.00551 0.00001 76 77 78 79 80 76 4ZZ 0.00148 77 4XY -0.00047 0.00154 78 4XZ 0.00038 0.00033 0.00159 79 4YZ 0.00011 0.00059 0.00003 0.00176 80 8 H 1S 0.00455 -0.00711 0.00421 -0.01374 0.21633 81 2S 0.00607 -0.00608 0.00364 -0.01067 0.15744 82 9 C 1S 0.00325 -0.00022 0.00109 -0.00102 0.01630 83 2S -0.00754 0.00065 -0.00248 0.00203 -0.03525 84 2PX 0.00293 -0.01146 -0.00060 0.00374 0.00840 85 2PY -0.00958 -0.00390 -0.00379 0.00003 -0.04327 86 2PZ -0.00500 0.00385 0.00047 -0.01406 0.00094 87 3S -0.00772 0.00661 -0.00298 0.00434 -0.06632 88 3PX 0.00303 -0.00625 0.00036 0.00432 0.00324 89 3PY -0.00162 -0.00141 -0.00216 0.00327 -0.02772 90 3PZ -0.00286 0.00413 0.00161 -0.00708 0.00000 91 4XX 0.00017 -0.00019 -0.00001 -0.00058 0.00324 92 4YY -0.00032 0.00013 0.00021 0.00017 0.00006 93 4ZZ 0.00076 0.00001 0.00019 0.00013 0.00232 94 4XY -0.00001 0.00023 0.00044 0.00050 -0.00236 95 4XZ 0.00019 -0.00044 0.00001 -0.00002 0.00087 96 4YZ -0.00013 0.00050 0.00003 0.00065 -0.00685 97 10 H 1S 0.00233 0.00237 0.00088 0.00684 -0.00957 98 2S 0.00400 0.00047 0.00150 0.00677 -0.00982 99 11 H 1S -0.00012 -0.00120 -0.00046 0.00072 -0.00262 100 2S -0.00055 -0.00164 -0.00139 0.00148 -0.01115 101 12 H 1S -0.00082 -0.00164 -0.00037 0.00203 -0.01031 102 2S -0.00073 -0.00011 0.00076 0.00161 -0.00799 103 13 C 1S -0.00047 0.00011 -0.00025 -0.00021 -0.00067 104 2S 0.00086 -0.00063 0.00036 0.00043 0.00220 105 2PX 0.00099 -0.00102 0.00023 0.00102 0.00080 106 2PY -0.00006 0.00043 0.00046 0.00042 -0.00163 107 2PZ 0.00082 0.00013 0.00011 0.00011 0.00355 108 3S 0.00258 -0.00072 0.00285 0.00142 0.00828 109 3PX 0.00045 -0.00025 0.00033 0.00083 -0.00193 110 3PY -0.00045 0.00112 0.00107 -0.00020 -0.00037 111 3PZ 0.00081 -0.00014 0.00056 0.00043 0.00388 112 4XX -0.00008 0.00034 0.00009 -0.00039 0.00136 113 4YY 0.00002 -0.00013 -0.00005 0.00016 -0.00062 114 4ZZ 0.00004 -0.00023 -0.00006 0.00020 -0.00044 115 4XY -0.00005 0.00006 -0.00001 -0.00001 -0.00035 116 4XZ 0.00008 -0.00009 0.00001 0.00009 -0.00006 117 4YZ -0.00002 0.00005 0.00000 -0.00009 0.00025 118 14 H 1S 0.00004 -0.00090 -0.00026 0.00061 -0.00245 119 2S -0.00006 -0.00122 -0.00054 0.00115 -0.00399 120 15 H 1S -0.00039 0.00126 0.00027 -0.00132 0.00312 121 2S -0.00168 0.00296 0.00027 -0.00265 0.00107 122 16 C 1S -0.00020 0.00013 -0.00002 -0.00081 0.00473 123 2S -0.00010 -0.00022 0.00014 0.00141 -0.01027 124 2PX -0.00069 -0.00048 -0.00043 0.00193 -0.01447 125 2PY -0.00045 0.00023 0.00014 -0.00024 -0.00276 126 2PZ 0.00035 -0.00059 -0.00087 -0.00061 0.00625 127 3S 0.00187 -0.00202 -0.00168 0.00454 -0.02360 128 3PX -0.00029 -0.00017 -0.00055 0.00043 -0.00427 129 3PY 0.00027 0.00059 0.00079 0.00078 -0.00587 130 3PZ 0.00152 -0.00083 0.00064 -0.00013 0.01186 131 4XX -0.00007 -0.00009 -0.00039 -0.00010 -0.00021 132 4YY 0.00007 -0.00004 0.00014 0.00009 0.00007 133 4ZZ 0.00009 0.00011 0.00034 0.00001 0.00055 134 4XY -0.00006 -0.00003 -0.00001 0.00008 -0.00055 135 4XZ 0.00003 0.00000 -0.00002 0.00013 -0.00099 136 4YZ 0.00000 -0.00003 0.00004 0.00001 0.00022 137 17 H 1S 0.00005 0.00054 0.00136 0.00052 -0.00289 138 2S 0.00086 0.00068 0.00275 -0.00084 0.01299 139 18 H 1S 0.00003 -0.00014 -0.00094 -0.00095 0.00413 140 2S -0.00124 0.00024 -0.00234 -0.00230 0.00469 141 19 O 1S 0.00024 -0.00514 -0.00435 -0.00352 0.01381 142 2S -0.00008 0.01185 0.01008 0.00774 -0.02885 143 2PX -0.00925 -0.00782 -0.02253 -0.01169 0.01240 144 2PY -0.00241 0.01150 -0.01250 0.00871 -0.01633 145 2PZ 0.02321 -0.01348 0.00378 0.00181 0.04485 146 3S -0.00056 0.01637 0.00820 0.01328 -0.06873 147 3PX -0.00817 -0.00260 -0.01441 -0.00718 0.00100 148 3PY -0.00133 0.00652 -0.00879 0.00522 -0.00950 149 3PZ 0.01601 -0.00814 0.00436 0.00275 0.03318 150 4XX 0.00021 0.00022 0.00032 -0.00006 0.00317 151 4YY 0.00009 -0.00087 0.00061 -0.00071 0.00071 152 4ZZ -0.00010 -0.00010 -0.00032 -0.00031 0.00465 153 4XY 0.00011 0.00019 0.00098 0.00048 -0.00297 154 4XZ -0.00025 0.00023 0.00046 -0.00017 0.00406 155 4YZ -0.00104 0.00036 -0.00015 0.00006 -0.00290 156 20 O 1S -0.00031 0.00022 0.00016 0.00026 -0.00265 157 2S 0.00077 -0.00028 -0.00044 -0.00053 0.00783 158 2PX -0.00249 0.00686 -0.00001 0.00517 -0.02603 159 2PY 0.00015 -0.00421 -0.00111 -0.00299 0.02163 160 2PZ 0.00387 0.00376 0.00223 0.00258 -0.00715 161 3S 0.00111 -0.00040 -0.00183 -0.00035 0.01278 162 3PX -0.00200 0.00463 0.00014 0.00255 -0.01793 163 3PY 0.00012 -0.00255 -0.00088 -0.00213 0.01683 164 3PZ 0.00316 0.00118 0.00126 0.00244 -0.00375 165 4XX -0.00003 0.00036 0.00005 -0.00015 -0.00001 166 4YY 0.00000 -0.00042 0.00011 -0.00028 0.00069 167 4ZZ 0.00003 0.00010 -0.00011 0.00038 -0.00050 168 4XY 0.00018 0.00034 0.00009 0.00021 0.00081 169 4XZ -0.00013 -0.00002 -0.00009 0.00022 -0.00096 170 4YZ 0.00030 0.00028 0.00013 -0.00003 0.00078 171 21 C 1S -0.00093 0.00159 -0.00004 0.00151 -0.00723 172 2S 0.00192 -0.00368 0.00077 -0.00355 0.01939 173 2PX -0.00299 0.00479 -0.00315 0.00422 -0.02076 174 2PY 0.00348 -0.00903 0.00029 -0.00627 0.02875 175 2PZ -0.00311 0.00487 -0.00270 0.00266 -0.01796 176 3S 0.00126 -0.00332 -0.00081 -0.00459 0.02892 177 3PX -0.00313 0.00287 -0.00134 0.00122 -0.01522 178 3PY 0.00143 -0.00428 -0.00160 -0.00304 0.02203 179 3PZ 0.00066 0.00142 0.00099 0.00192 -0.00650 180 4XX 0.00052 -0.00017 0.00070 0.00026 -0.00053 181 4YY 0.00041 -0.00003 -0.00016 0.00007 0.00076 182 4ZZ -0.00098 0.00033 -0.00039 -0.00017 -0.00173 183 4XY -0.00054 0.00035 -0.00068 -0.00001 -0.00022 184 4XZ -0.00015 -0.00024 0.00037 -0.00021 -0.00060 185 4YZ 0.00030 0.00017 0.00005 0.00036 0.00069 186 22 H 1S 0.00141 -0.00014 0.00067 0.00148 -0.00065 187 2S 0.00390 -0.00059 0.00223 0.00346 -0.00187 188 23 H 1S -0.00331 0.00176 -0.00214 -0.00066 -0.00698 189 2S -0.00595 0.00294 -0.00406 -0.00033 -0.01670 81 82 83 84 85 81 2S 0.13907 82 9 C 1S 0.01925 2.05293 83 2S -0.03698 -0.06289 0.33276 84 2PX 0.01887 0.01238 -0.01752 0.34118 85 2PY -0.06453 -0.00424 0.01234 0.03574 0.42498 86 2PZ 0.01497 0.01362 -0.02548 -0.01987 0.02821 87 3S -0.05822 -0.17955 0.27787 -0.09327 -0.01090 88 3PX 0.00222 0.02123 -0.04157 0.15703 0.03007 89 3PY -0.02804 -0.00799 0.00544 0.04404 0.11394 90 3PZ 0.00225 -0.00011 -0.01561 -0.07156 -0.01130 91 4XX 0.00471 -0.01258 -0.01104 0.01124 -0.00836 92 4YY -0.00316 -0.01769 0.00063 -0.00660 0.01083 93 4ZZ 0.00400 -0.01408 -0.00733 -0.00190 -0.01043 94 4XY -0.00047 -0.00104 0.00202 -0.00502 0.00153 95 4XZ 0.00150 -0.00351 0.00833 0.01124 -0.00894 96 4YZ -0.00678 -0.00392 0.00805 -0.01150 -0.00856 97 10 H 1S -0.00983 -0.06744 0.13366 -0.07813 -0.17623 98 2S -0.01313 -0.01790 0.04137 -0.03829 -0.14023 99 11 H 1S -0.00567 0.00460 -0.00899 0.01794 0.01644 100 2S -0.01705 0.00460 -0.00762 0.02734 0.02411 101 12 H 1S -0.00560 -0.00219 0.00384 0.00337 0.01102 102 2S 0.00026 -0.00386 0.00689 -0.00210 0.02256 103 13 C 1S -0.00224 -0.00282 0.00530 -0.00767 -0.00347 104 2S 0.00625 0.00429 -0.00871 0.02177 0.00704 105 2PX 0.00143 0.00906 -0.01961 0.02853 0.01209 106 2PY -0.00417 -0.00138 0.00338 -0.00154 -0.00467 107 2PZ 0.01262 -0.00461 0.00878 -0.00616 -0.00910 108 3S 0.02065 0.01478 -0.02923 0.02928 0.02634 109 3PX -0.00357 0.00889 -0.01554 0.00537 0.00804 110 3PY -0.00126 -0.00358 0.00583 -0.02111 -0.00952 111 3PZ 0.00845 -0.00379 0.00552 -0.00127 -0.01044 112 4XX 0.00241 -0.00133 0.00210 -0.00798 -0.00209 113 4YY -0.00079 0.00011 -0.00033 0.00332 0.00078 114 4ZZ -0.00158 0.00044 -0.00090 0.00471 0.00113 115 4XY 0.00002 -0.00041 0.00076 -0.00078 -0.00055 116 4XZ -0.00013 0.00074 -0.00167 0.00245 0.00079 117 4YZ -0.00043 0.00007 -0.00038 -0.00058 -0.00037 118 14 H 1S -0.00974 0.00560 -0.01071 0.02105 0.00838 119 2S -0.01734 0.00224 -0.00492 0.01979 -0.00004 120 15 H 1S 0.01019 -0.00662 0.01281 -0.02882 -0.01031 121 2S 0.00775 -0.00856 0.01772 -0.06544 -0.01900 122 16 C 1S 0.00064 -0.00147 0.00216 -0.00952 -0.00004 123 2S -0.00562 0.00288 -0.00503 0.01927 0.00009 124 2PX -0.00183 0.00345 -0.00574 0.02348 -0.00269 125 2PY 0.00414 -0.00187 0.00242 -0.00795 0.00003 126 2PZ -0.01443 0.00258 -0.00293 0.01053 0.00059 127 3S -0.01606 0.00540 -0.00581 0.07124 0.00960 128 3PX 0.00304 0.00030 0.00005 0.00989 -0.00050 129 3PY 0.00171 -0.00112 0.00048 -0.00242 0.00509 130 3PZ 0.00294 0.00190 -0.00198 0.01336 -0.00239 131 4XX -0.00284 -0.00015 0.00014 -0.00216 -0.00130 132 4YY 0.00052 -0.00001 -0.00002 0.00136 0.00090 133 4ZZ 0.00288 -0.00027 0.00057 0.00004 0.00029 134 4XY -0.00005 0.00001 0.00017 0.00015 -0.00033 135 4XZ -0.00005 0.00024 -0.00035 0.00178 -0.00015 136 4YZ -0.00052 0.00004 -0.00007 0.00057 0.00098 137 17 H 1S 0.01709 -0.00115 0.00134 -0.00120 -0.00117 138 2S 0.03374 -0.00294 0.00495 -0.01095 -0.00427 139 18 H 1S -0.01029 -0.00013 -0.00033 -0.00834 -0.00071 140 2S -0.01671 -0.00080 0.00037 -0.02885 -0.00598 141 19 O 1S 0.01475 -0.00129 0.00454 0.00807 0.00180 142 2S -0.02982 0.00616 -0.01450 -0.02110 -0.01648 143 2PX 0.01394 -0.00824 0.01879 -0.04389 0.03806 144 2PY -0.02133 -0.02279 0.05430 0.02895 0.05630 145 2PZ 0.07874 -0.00061 0.00312 0.03380 0.04378 146 3S -0.05964 -0.00638 -0.00023 -0.04437 0.02535 147 3PX -0.00491 -0.00565 0.01352 -0.03738 0.02239 148 3PY -0.01042 -0.01371 0.03636 0.02568 0.04024 149 3PZ 0.05540 0.00023 0.00018 0.03648 0.03511 150 4XX 0.00069 0.00048 -0.00032 -0.00183 -0.00342 151 4YY 0.00184 0.00140 -0.00221 -0.00111 -0.00261 152 4ZZ 0.00372 0.00109 -0.00131 0.00247 -0.00260 153 4XY -0.00316 -0.00089 0.00186 0.00229 0.00561 154 4XZ 0.00183 -0.00005 0.00018 0.00060 0.00110 155 4YZ -0.00412 -0.00074 0.00175 0.00163 0.00373 156 20 O 1S -0.00168 0.00456 -0.00657 -0.02957 0.00748 157 2S 0.00593 -0.00849 0.00977 0.06723 -0.02763 158 2PX -0.04525 0.05723 -0.12526 -0.19759 0.10881 159 2PY 0.04581 -0.02712 0.05493 0.10403 -0.03242 160 2PZ -0.00168 0.03016 -0.05560 -0.16612 0.05822 161 3S 0.00236 0.01615 -0.02382 0.05827 0.03694 162 3PX -0.02950 0.02631 -0.06396 -0.11810 0.05903 163 3PY 0.03205 -0.02050 0.04188 0.07246 -0.02652 164 3PZ 0.00113 0.01368 -0.02386 -0.07675 0.03422 165 4XX 0.00043 -0.00410 0.00657 -0.00401 -0.00789 166 4YY 0.00214 -0.00145 0.00144 0.00471 -0.00068 167 4ZZ -0.00118 -0.00049 -0.00032 0.00067 -0.00442 168 4XY -0.00029 0.00464 -0.00919 -0.01025 -0.00303 169 4XZ -0.00121 -0.00462 0.00754 0.00455 -0.00332 170 4YZ 0.00077 0.00250 -0.00452 -0.00984 -0.00318 171 21 C 1S -0.00748 -0.00280 0.00522 0.00903 0.00940 172 2S 0.02079 0.00541 -0.01468 -0.02254 -0.02967 173 2PX -0.03117 -0.01126 0.02881 0.02615 0.01724 174 2PY 0.03027 -0.00124 0.00306 0.04065 -0.01892 175 2PZ -0.03159 -0.00851 0.02033 0.02481 0.01723 176 3S 0.02491 0.00876 -0.00962 -0.04212 -0.04817 177 3PX -0.02171 -0.00884 0.01563 0.00583 0.01454 178 3PY 0.01995 -0.00102 0.00328 0.03890 -0.00028 179 3PZ -0.00842 -0.00683 0.01412 0.01847 0.01565 180 4XX 0.00085 -0.00146 0.00360 0.00788 -0.00167 181 4YY 0.00136 0.00204 -0.00454 -0.00922 0.00476 182 4ZZ -0.00332 -0.00085 0.00141 0.00420 -0.00198 183 4XY -0.00055 -0.00085 0.00200 0.00095 0.00090 184 4XZ 0.00027 0.00004 0.00017 0.00308 0.00001 185 4YZ 0.00090 -0.00005 -0.00003 0.00284 0.00220 186 22 H 1S 0.00024 -0.00470 0.01249 0.02115 -0.00568 187 2S 0.00474 -0.00408 0.01246 0.04377 0.00609 188 23 H 1S -0.01629 -0.00289 0.00535 0.00924 -0.00499 189 2S -0.02749 -0.00162 0.00090 0.01376 0.00198 86 87 88 89 90 86 2PZ 0.38257 87 3S -0.01272 0.31737 88 3PX -0.07676 -0.06763 0.09925 89 3PY -0.02347 0.01009 0.02678 0.05250 90 3PZ 0.17698 0.01531 -0.05851 -0.02395 0.10080 91 4XX 0.01264 -0.00920 0.00275 -0.00199 0.00430 92 4YY -0.00662 0.00102 -0.00036 0.00113 -0.00160 93 4ZZ -0.00398 -0.00575 -0.00050 -0.00154 -0.00197 94 4XY -0.01123 0.00382 -0.00055 0.00185 -0.00405 95 4XZ 0.00313 0.00261 0.00146 -0.00078 -0.00122 96 4YZ -0.00859 0.01208 -0.00454 -0.00124 -0.00071 97 10 H 1S -0.18062 0.13351 -0.02567 -0.03563 -0.06277 98 2S -0.16179 0.04162 0.00207 -0.02041 -0.06026 99 11 H 1S -0.00628 -0.02899 0.01764 -0.00558 -0.00599 100 2S -0.01811 -0.03498 0.02259 -0.00385 -0.01399 101 12 H 1S -0.00448 0.02333 0.00207 0.01140 -0.00384 102 2S 0.00461 0.03275 -0.00230 0.01531 0.00131 103 13 C 1S 0.00189 0.00796 -0.00607 -0.00509 0.00170 104 2S -0.00371 -0.01997 0.00666 0.00814 -0.01191 105 2PX -0.01223 -0.04009 0.00957 0.02403 -0.02446 106 2PY -0.00529 0.00870 0.00321 -0.00413 -0.00400 107 2PZ -0.00878 0.02998 -0.00133 -0.01474 -0.00553 108 3S -0.02023 -0.03592 0.01620 0.01481 -0.02301 109 3PX -0.01458 -0.02392 0.00212 0.01032 -0.01400 110 3PY 0.00534 0.01973 -0.01009 -0.00401 0.00759 111 3PZ -0.01492 0.01134 -0.00053 -0.00729 -0.00851 112 4XX 0.00620 0.00526 -0.00450 -0.00260 0.00461 113 4YY -0.00229 -0.00183 0.00226 0.00016 -0.00180 114 4ZZ -0.00328 -0.00262 0.00249 0.00241 -0.00212 115 4XY 0.00024 0.00147 -0.00010 -0.00074 0.00069 116 4XZ -0.00104 -0.00188 0.00152 0.00140 -0.00122 117 4YZ 0.00108 -0.00097 -0.00039 0.00053 0.00069 118 14 H 1S -0.00764 -0.03136 0.00871 0.01767 -0.00733 119 2S -0.02334 -0.02348 0.01017 0.01763 -0.01188 120 15 H 1S 0.01918 0.03014 -0.01476 -0.01889 0.01981 121 2S 0.04303 0.04597 -0.03535 -0.02792 0.03930 122 16 C 1S 0.00802 0.00838 -0.00686 -0.00004 0.00724 123 2S -0.01751 -0.01226 0.01838 0.00216 -0.01047 124 2PX -0.01990 -0.02108 0.02169 -0.00436 -0.01415 125 2PY 0.00647 0.00865 -0.00265 0.00225 0.01074 126 2PZ -0.01230 -0.01815 0.01078 0.00637 -0.00847 127 3S -0.05799 -0.02967 0.04833 0.01518 -0.04245 128 3PX -0.00388 -0.00379 0.00682 -0.00111 -0.00410 129 3PY -0.00426 0.00863 0.00202 0.00686 0.00099 130 3PZ -0.01363 -0.01112 0.00968 0.00375 -0.00876 131 4XX 0.00081 0.00005 -0.00080 0.00005 0.00097 132 4YY -0.00064 0.00021 0.00064 0.00069 -0.00082 133 4ZZ 0.00025 0.00039 -0.00053 -0.00089 0.00009 134 4XY -0.00055 0.00078 0.00059 -0.00063 0.00012 135 4XZ -0.00112 -0.00157 0.00110 -0.00030 -0.00111 136 4YZ -0.00037 -0.00091 0.00035 0.00092 -0.00029 137 17 H 1S 0.00333 0.00823 -0.00183 -0.00613 0.00325 138 2S 0.01179 0.01209 -0.01153 -0.01207 0.00809 139 18 H 1S 0.00548 0.00220 -0.00535 0.00644 0.00555 140 2S 0.02659 0.00809 -0.02058 0.00277 0.01914 141 19 O 1S 0.00528 -0.02384 0.00216 -0.00897 -0.00232 142 2S -0.00811 0.04847 -0.00466 0.01490 0.00973 143 2PX 0.02783 0.02671 -0.04462 0.00748 0.00522 144 2PY 0.00895 0.13059 -0.01569 0.07115 -0.02544 145 2PZ -0.05351 -0.00363 0.03685 0.03165 -0.04259 146 3S -0.04286 0.09184 -0.01380 0.04135 -0.00883 147 3PX 0.03337 0.01922 -0.03753 0.00246 0.01194 148 3PY 0.00697 0.08465 -0.00729 0.04877 -0.01785 149 3PZ -0.05136 -0.00857 0.03393 0.02527 -0.03890 150 4XX 0.00421 0.00008 -0.00093 -0.00159 0.00276 151 4YY 0.00180 -0.00719 -0.00001 -0.00370 0.00215 152 4ZZ -0.00101 -0.00216 0.00108 -0.00114 -0.00116 153 4XY -0.00040 -0.00026 0.00241 0.00102 0.00007 154 4XZ 0.00045 -0.00010 0.00045 -0.00055 0.00065 155 4YZ 0.00010 0.00035 0.00043 0.00044 0.00009 156 20 O 1S -0.01988 0.03774 0.00344 0.01121 0.01011 157 2S 0.04697 -0.09441 -0.01231 -0.02297 -0.02346 158 2PX -0.17299 -0.04539 -0.03581 0.01928 -0.03987 159 2PY 0.06321 0.07624 -0.00334 0.05266 0.00725 160 2PZ -0.05812 -0.06982 -0.07738 0.02175 -0.02659 161 3S 0.03631 -0.14986 -0.01353 -0.01536 -0.03905 162 3PX -0.08385 -0.00998 -0.02207 0.00572 -0.01123 163 3PY 0.04921 0.05572 -0.00325 0.03276 0.00742 164 3PZ -0.04757 -0.04448 -0.03505 0.01631 -0.02793 165 4XX 0.00715 0.00724 -0.00372 -0.00308 0.00427 166 4YY 0.00339 0.00314 -0.00003 0.00292 0.00117 167 4ZZ -0.00856 0.00193 0.00277 -0.00059 -0.00304 168 4XY -0.00955 -0.00533 -0.00165 -0.00190 -0.00202 169 4XZ -0.00248 0.00495 0.00095 -0.00050 -0.00222 170 4YZ -0.00084 -0.00404 -0.00480 -0.00125 0.00037 171 21 C 1S 0.00238 0.00618 0.00602 0.00629 0.00013 172 2S -0.00501 -0.00902 -0.01121 -0.01390 0.00468 173 2PX 0.02084 0.04395 0.01724 -0.00111 0.00865 174 2PY 0.03271 -0.02063 0.03476 -0.03133 0.02147 175 2PZ 0.00550 0.03755 0.01852 -0.00239 -0.00071 176 3S -0.00160 0.00757 -0.01702 -0.02187 0.01469 177 3PX 0.02155 0.02342 -0.00030 -0.00127 0.01086 178 3PY 0.02527 -0.00818 0.01616 -0.00247 0.00597 179 3PZ 0.00149 0.01146 0.00869 0.00385 -0.00494 180 4XX 0.00539 0.00042 0.00289 0.00021 0.00131 181 4YY -0.00652 -0.00440 -0.00399 0.00207 -0.00334 182 4ZZ 0.00278 0.00314 0.00186 -0.00166 0.00197 183 4XY 0.00317 0.00073 -0.00349 0.00248 -0.00092 184 4XZ 0.00223 -0.00205 0.00017 0.00032 0.00070 185 4YZ -0.00166 0.00096 0.00043 0.00271 -0.00220 186 22 H 1S 0.01095 0.01148 0.01122 -0.00270 0.00344 187 2S -0.00412 -0.00137 0.02452 0.00760 -0.01212 188 23 H 1S 0.00845 0.01995 0.00692 -0.00933 0.00674 189 2S 0.00895 0.01803 0.01031 -0.00666 0.00669 91 92 93 94 95 91 4XX 0.00279 92 4YY -0.00096 0.00119 93 4ZZ -0.00042 -0.00014 0.00147 94 4XY -0.00081 0.00014 0.00047 0.00154 95 4XZ 0.00014 -0.00062 0.00038 -0.00033 0.00159 96 4YZ -0.00048 0.00009 -0.00011 0.00059 -0.00003 97 10 H 1S -0.00942 0.00043 0.00455 0.00712 0.00423 98 2S -0.00735 0.00034 0.00607 0.00610 0.00366 99 11 H 1S -0.00001 0.00151 -0.00082 0.00164 -0.00037 100 2S -0.00159 0.00242 -0.00073 0.00011 0.00076 101 12 H 1S -0.00033 0.00016 -0.00012 0.00120 -0.00046 102 2S 0.00011 -0.00004 -0.00055 0.00164 -0.00139 103 13 C 1S -0.00112 0.00019 -0.00020 -0.00013 -0.00002 104 2S 0.00193 -0.00095 -0.00010 0.00022 0.00014 105 2PX 0.00476 -0.00146 -0.00069 0.00049 -0.00044 106 2PY -0.00028 0.00045 0.00045 0.00023 -0.00014 107 2PZ -0.00072 -0.00008 0.00035 0.00059 -0.00087 108 3S 0.00006 -0.00008 0.00187 0.00202 -0.00168 109 3PX 0.00132 0.00013 -0.00029 0.00018 -0.00055 110 3PY 0.00019 0.00014 -0.00027 0.00059 -0.00078 111 3PZ -0.00203 0.00025 0.00152 0.00083 0.00065 112 4XX 0.00011 -0.00009 -0.00007 0.00009 -0.00039 113 4YY -0.00009 0.00008 0.00007 0.00004 0.00014 114 4ZZ -0.00014 0.00002 0.00009 -0.00011 0.00034 115 4XY -0.00014 0.00000 0.00006 -0.00003 0.00001 116 4XZ 0.00015 -0.00006 0.00003 0.00000 -0.00002 117 4YZ 0.00011 -0.00005 0.00000 -0.00003 -0.00004 118 14 H 1S 0.00062 -0.00027 0.00005 -0.00054 0.00135 119 2S -0.00146 0.00033 0.00086 -0.00068 0.00275 120 15 H 1S -0.00147 0.00012 0.00004 0.00014 -0.00094 121 2S -0.00035 0.00015 -0.00124 -0.00024 -0.00234 122 16 C 1S -0.00011 0.00000 -0.00047 -0.00011 -0.00025 123 2S 0.00008 0.00020 0.00086 0.00063 0.00036 124 2PX 0.00054 -0.00044 0.00098 0.00101 0.00023 125 2PY -0.00022 -0.00038 0.00007 0.00043 -0.00046 126 2PZ -0.00045 0.00045 0.00082 -0.00013 0.00011 127 3S -0.00159 -0.00019 0.00257 0.00072 0.00284 128 3PX 0.00057 -0.00071 0.00045 0.00024 0.00032 129 3PY -0.00036 -0.00028 0.00045 0.00113 -0.00107 130 3PZ -0.00028 0.00005 0.00081 0.00014 0.00056 131 4XX -0.00007 0.00008 -0.00008 -0.00034 0.00009 132 4YY 0.00003 -0.00002 0.00002 0.00013 -0.00005 133 4ZZ -0.00001 -0.00004 0.00005 0.00023 -0.00006 134 4XY -0.00012 0.00003 0.00005 0.00006 0.00001 135 4XZ 0.00002 -0.00004 0.00008 0.00009 0.00001 136 4YZ -0.00003 0.00003 0.00002 0.00005 0.00000 137 17 H 1S 0.00039 -0.00047 0.00004 0.00090 -0.00026 138 2S 0.00064 -0.00063 -0.00006 0.00122 -0.00054 139 18 H 1S -0.00016 0.00037 -0.00038 -0.00126 0.00027 140 2S 0.00090 0.00022 -0.00168 -0.00296 0.00026 141 19 O 1S 0.00007 -0.00111 -0.00031 -0.00022 0.00016 142 2S 0.00015 0.00170 0.00077 0.00028 -0.00043 143 2PX 0.00250 -0.00338 -0.00249 -0.00686 -0.00002 144 2PY 0.00132 -0.00516 -0.00016 -0.00421 0.00110 145 2PZ -0.00205 -0.00174 0.00387 -0.00376 0.00223 146 3S -0.00295 0.00284 0.00111 0.00040 -0.00182 147 3PX 0.00159 -0.00176 -0.00200 -0.00464 0.00013 148 3PY 0.00135 -0.00394 -0.00012 -0.00255 0.00088 149 3PZ -0.00189 -0.00074 0.00315 -0.00118 0.00126 150 4XX -0.00004 0.00013 -0.00003 -0.00036 0.00005 151 4YY 0.00015 0.00004 0.00000 0.00042 0.00011 152 4ZZ 0.00026 -0.00013 0.00002 -0.00010 -0.00011 153 4XY -0.00037 0.00042 -0.00018 0.00035 -0.00008 154 4XZ -0.00004 0.00025 -0.00013 0.00002 -0.00009 155 4YZ -0.00011 0.00024 -0.00030 0.00028 -0.00013 156 20 O 1S -0.00436 0.00165 0.00024 0.00515 -0.00434 157 2S 0.01092 -0.00371 -0.00009 -0.01186 0.01007 158 2PX 0.00561 0.00745 -0.00923 0.00785 -0.02252 159 2PY 0.01356 -0.01639 0.00241 0.01146 0.01252 160 2PZ -0.03014 0.00675 0.02321 0.01351 0.00381 161 3S 0.00896 -0.00004 -0.00058 -0.01639 0.00818 162 3PX 0.00601 0.00424 -0.00816 0.00262 -0.01441 163 3PY 0.00915 -0.01092 0.00132 0.00649 0.00880 164 3PZ -0.02099 0.00439 0.01601 0.00815 0.00438 165 4XX -0.00034 -0.00010 0.00021 -0.00022 0.00032 166 4YY 0.00077 -0.00086 0.00009 0.00087 0.00061 167 4ZZ -0.00006 0.00013 -0.00010 0.00010 -0.00032 168 4XY 0.00025 0.00031 -0.00011 0.00019 -0.00098 169 4XZ 0.00021 -0.00013 -0.00025 -0.00023 0.00046 170 4YZ -0.00100 0.00016 0.00104 0.00036 0.00015 171 21 C 1S -0.00032 0.00082 -0.00093 -0.00159 -0.00004 172 2S 0.00102 -0.00209 0.00193 0.00367 0.00077 173 2PX -0.00420 0.00343 -0.00300 -0.00479 -0.00316 174 2PY 0.00030 0.00262 -0.00348 -0.00902 -0.00029 175 2PZ -0.00233 0.00273 -0.00312 -0.00487 -0.00271 176 3S -0.00034 -0.00151 0.00127 0.00332 -0.00080 177 3PX 0.00021 0.00139 -0.00313 -0.00287 -0.00135 178 3PY 0.00235 -0.00091 -0.00144 -0.00429 0.00159 179 3PZ -0.00322 0.00139 0.00065 -0.00142 0.00099 180 4XX -0.00059 -0.00008 0.00052 0.00017 0.00070 181 4YY -0.00021 0.00014 0.00041 0.00003 -0.00016 182 4ZZ 0.00099 -0.00010 -0.00098 -0.00033 -0.00039 183 4XY -0.00005 -0.00051 0.00054 0.00035 0.00068 184 4XZ 0.00062 -0.00029 -0.00015 0.00024 0.00037 185 4YZ 0.00094 -0.00046 -0.00030 0.00017 -0.00005 186 22 H 1S -0.00349 0.00060 0.00141 0.00014 0.00067 187 2S -0.00589 0.00093 0.00389 0.00059 0.00223 188 23 H 1S 0.00218 0.00015 -0.00331 -0.00176 -0.00214 189 2S 0.00550 0.00001 -0.00594 -0.00293 -0.00407 96 97 98 99 100 96 4YZ 0.00176 97 10 H 1S 0.01373 0.21633 98 2S 0.01066 0.15744 0.13905 99 11 H 1S -0.00202 -0.01030 -0.00559 0.21686 100 2S -0.00161 -0.00798 0.00026 0.17349 0.16205 101 12 H 1S -0.00071 -0.00262 -0.00566 0.00169 -0.00081 102 2S -0.00148 -0.01115 -0.01704 -0.00081 -0.00314 103 13 C 1S 0.00081 0.00472 0.00063 0.01151 0.01433 104 2S -0.00141 -0.01028 -0.00561 -0.02257 -0.02535 105 2PX -0.00193 -0.01447 -0.00183 -0.02742 -0.05566 106 2PY -0.00024 0.00276 -0.00414 0.03143 0.05921 107 2PZ 0.00061 0.00623 -0.01448 -0.01829 -0.03452 108 3S -0.00454 -0.02353 -0.01597 -0.06953 -0.06722 109 3PX -0.00043 -0.00423 0.00307 -0.02407 -0.03289 110 3PY 0.00078 0.00590 -0.00167 0.00881 0.01660 111 3PZ 0.00013 0.01181 0.00289 -0.01573 -0.01995 112 4XX 0.00010 -0.00021 -0.00285 -0.00125 -0.00309 113 4YY -0.00009 0.00006 0.00053 0.00663 0.00729 114 4ZZ -0.00001 0.00055 0.00287 -0.00218 -0.00200 115 4XY 0.00008 0.00055 0.00005 -0.00399 -0.00168 116 4XZ -0.00013 -0.00099 -0.00004 -0.00081 -0.00266 117 4YZ 0.00001 -0.00022 0.00053 -0.00280 -0.00136 118 14 H 1S -0.00052 -0.00288 0.01710 -0.01342 -0.00890 119 2S 0.00084 0.01296 0.03369 -0.01174 -0.00384 120 15 H 1S 0.00095 0.00413 -0.01031 -0.00883 -0.00447 121 2S 0.00230 0.00470 -0.01674 -0.00639 -0.00405 122 16 C 1S 0.00021 -0.00066 -0.00224 -0.00751 -0.00960 123 2S -0.00044 0.00220 0.00627 0.01490 0.01944 124 2PX -0.00102 0.00079 0.00145 0.00382 0.01757 125 2PY 0.00042 0.00165 0.00416 -0.03613 -0.05991 126 2PZ -0.00011 0.00357 0.01260 0.00233 0.01234 127 3S -0.00142 0.00823 0.02063 0.04960 0.05420 128 3PX -0.00083 -0.00196 -0.00359 0.00015 0.00508 129 3PY -0.00020 0.00040 0.00127 -0.03676 -0.04907 130 3PZ -0.00043 0.00390 0.00844 0.00313 0.00673 131 4XX 0.00039 0.00136 0.00240 -0.00025 0.00000 132 4YY -0.00016 -0.00062 -0.00078 -0.00015 0.00024 133 4ZZ -0.00020 -0.00044 -0.00158 -0.00080 -0.00220 134 4XY -0.00001 0.00035 -0.00002 0.00174 0.00268 135 4XZ -0.00009 -0.00006 -0.00012 0.00023 0.00082 136 4YZ -0.00009 -0.00025 0.00043 0.00101 0.00139 137 17 H 1S -0.00062 -0.00247 -0.00973 -0.00676 -0.01826 138 2S -0.00116 -0.00400 -0.01734 -0.01309 -0.02666 139 18 H 1S 0.00132 0.00313 0.01016 -0.00592 -0.01374 140 2S 0.00265 0.00106 0.00768 -0.01305 -0.01921 141 19 O 1S -0.00027 -0.00265 -0.00168 0.00048 0.00100 142 2S 0.00053 0.00783 0.00592 -0.00140 -0.00281 143 2PX -0.00517 -0.02605 -0.04531 0.00153 0.01115 144 2PY -0.00299 -0.02162 -0.04584 0.00489 0.00104 145 2PZ -0.00259 -0.00719 -0.00173 0.00587 0.00048 146 3S 0.00035 0.01279 0.00236 -0.00320 -0.00367 147 3PX -0.00255 -0.01795 -0.02955 0.00076 0.00835 148 3PY -0.00214 -0.01683 -0.03207 0.00495 0.00212 149 3PZ -0.00245 -0.00378 0.00109 0.00479 -0.00029 150 4XX 0.00015 -0.00001 0.00043 -0.00019 0.00000 151 4YY 0.00028 0.00070 0.00214 -0.00005 -0.00007 152 4ZZ -0.00038 -0.00050 -0.00118 0.00001 -0.00017 153 4XY 0.00021 -0.00081 0.00029 0.00016 0.00006 154 4XZ -0.00022 -0.00096 -0.00121 -0.00006 -0.00017 155 4YZ -0.00003 -0.00078 -0.00077 0.00012 0.00046 156 20 O 1S 0.00352 0.01381 0.01476 0.00149 -0.00443 157 2S -0.00774 -0.02885 -0.02983 -0.00292 0.00952 158 2PX 0.01172 0.01242 0.01397 0.00809 -0.00300 159 2PY 0.00868 0.01630 0.02130 0.00419 -0.01903 160 2PZ -0.00182 0.04484 0.07871 -0.00407 0.00749 161 3S -0.01328 -0.06874 -0.05968 -0.00644 0.01512 162 3PX 0.00720 0.00102 -0.00489 0.00603 -0.00296 163 3PY 0.00521 0.00948 0.01041 0.00281 -0.01220 164 3PZ -0.00276 0.03316 0.05537 -0.00083 0.00936 165 4XX 0.00006 0.00318 0.00069 -0.00067 -0.00086 166 4YY 0.00071 0.00071 0.00183 0.00099 -0.00059 167 4ZZ 0.00032 0.00465 0.00372 0.00020 0.00019 168 4XY 0.00048 0.00297 0.00316 0.00043 0.00007 169 4XZ 0.00017 0.00407 0.00183 -0.00029 0.00010 170 4YZ 0.00006 0.00290 0.00411 -0.00070 -0.00024 171 21 C 1S -0.00151 -0.00723 -0.00748 -0.00015 0.00090 172 2S 0.00354 0.01939 0.02080 -0.00015 -0.00368 173 2PX -0.00421 -0.02077 -0.03121 -0.00141 0.00456 174 2PY -0.00626 -0.02874 -0.03024 -0.00182 0.00569 175 2PZ -0.00266 -0.01798 -0.03162 0.00151 0.00600 176 3S 0.00459 0.02894 0.02494 0.00088 -0.00301 177 3PX -0.00122 -0.01522 -0.02171 -0.00032 0.00192 178 3PY -0.00304 -0.02202 -0.01993 0.00126 0.00295 179 3PZ -0.00193 -0.00652 -0.00843 0.00043 0.00367 180 4XX -0.00026 -0.00053 0.00085 -0.00039 -0.00030 181 4YY -0.00007 0.00076 0.00136 0.00007 0.00037 182 4ZZ 0.00018 -0.00173 -0.00332 0.00020 -0.00002 183 4XY -0.00001 0.00022 0.00055 -0.00008 -0.00004 184 4XZ 0.00021 -0.00060 0.00027 0.00024 -0.00013 185 4YZ 0.00036 -0.00069 -0.00090 0.00044 -0.00071 186 22 H 1S -0.00148 -0.00065 0.00023 -0.00156 0.00010 187 2S -0.00347 -0.00189 0.00472 -0.00164 0.00146 188 23 H 1S 0.00066 -0.00697 -0.01628 0.00088 0.00089 189 2S 0.00034 -0.01670 -0.02750 -0.00006 -0.00077 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.17350 0.16206 103 13 C 1S -0.00751 -0.00960 2.05115 104 2S 0.01490 0.01944 -0.05361 0.30652 105 2PX 0.00383 0.01759 0.00133 -0.00036 0.39665 106 2PY 0.03613 0.05991 0.00128 0.00120 0.00230 107 2PZ 0.00229 0.01226 0.00062 0.00119 -0.00648 108 3S 0.04961 0.05419 -0.19023 0.28650 0.03195 109 3PX 0.00018 0.00512 -0.00148 -0.00353 0.18779 110 3PY 0.03677 0.04907 -0.00041 -0.00369 0.00914 111 3PZ 0.00308 0.00666 0.00095 -0.00435 0.00083 112 4XX -0.00025 0.00001 -0.01674 -0.00253 -0.00966 113 4YY -0.00015 0.00024 -0.01539 -0.00534 0.00102 114 4ZZ -0.00080 -0.00220 -0.01741 -0.00107 0.00425 115 4XY -0.00173 -0.00267 -0.00109 0.00207 -0.01296 116 4XZ 0.00023 0.00082 0.00077 -0.00193 0.01519 117 4YZ -0.00101 -0.00140 -0.00087 0.00158 0.00097 118 14 H 1S -0.00679 -0.01829 -0.05206 0.10035 0.02425 119 2S -0.01314 -0.02670 -0.00590 0.02011 0.02770 120 15 H 1S -0.00590 -0.01370 -0.05153 0.10009 -0.23308 121 2S -0.01300 -0.01913 -0.00653 0.02098 -0.21093 122 16 C 1S 0.01151 0.01434 0.01053 -0.02062 -0.00378 123 2S -0.02257 -0.02536 -0.02062 0.03299 0.00837 124 2PX -0.02739 -0.05561 -0.00374 0.00829 0.00602 125 2PY -0.03144 -0.05922 0.06330 -0.13055 -0.00153 126 2PZ -0.01831 -0.03457 -0.00221 0.00461 0.00588 127 3S -0.06953 -0.06725 0.00746 0.01144 0.00869 128 3PX -0.02404 -0.03286 -0.00181 0.00683 -0.00930 129 3PY -0.00881 -0.01661 0.01266 -0.03969 0.01802 130 3PZ -0.01576 -0.02000 -0.00171 0.00503 -0.00161 131 4XX -0.00126 -0.00309 0.00223 -0.00518 -0.00023 132 4YY 0.00663 0.00729 -0.00706 0.01217 -0.00035 133 4ZZ -0.00218 -0.00200 0.00202 -0.00493 -0.00073 134 4XY 0.00399 0.00168 -0.00025 0.00024 -0.01113 135 4XZ -0.00081 -0.00266 -0.00007 0.00026 -0.00050 136 4YZ 0.00280 0.00135 -0.00014 0.00011 0.00061 137 17 H 1S -0.01338 -0.00886 0.00778 -0.01968 -0.00479 138 2S -0.01169 -0.00377 0.00888 -0.01988 -0.01573 139 18 H 1S -0.00888 -0.00451 0.00853 -0.02103 0.02096 140 2S -0.00645 -0.00409 0.01135 -0.02444 0.02962 141 19 O 1S 0.00148 -0.00442 0.00001 0.00064 0.00034 142 2S -0.00291 0.00951 0.00015 -0.00147 -0.00140 143 2PX 0.00807 -0.00299 0.00445 -0.00825 -0.00958 144 2PY -0.00418 0.01898 0.00088 0.00103 -0.00093 145 2PZ -0.00406 0.00746 -0.00385 0.00808 0.00854 146 3S -0.00640 0.01510 -0.00038 -0.00486 -0.00350 147 3PX 0.00601 -0.00295 0.00404 -0.00660 -0.00788 148 3PY -0.00280 0.01216 0.00054 0.00140 -0.00138 149 3PZ -0.00081 0.00934 -0.00406 0.00893 0.00971 150 4XX -0.00067 -0.00086 0.00023 -0.00036 -0.00052 151 4YY 0.00099 -0.00059 0.00009 0.00001 -0.00017 152 4ZZ 0.00020 0.00019 -0.00005 0.00035 0.00016 153 4XY -0.00043 -0.00007 -0.00014 0.00018 0.00023 154 4XZ -0.00029 0.00010 -0.00001 -0.00003 0.00002 155 4YZ 0.00070 0.00024 0.00000 -0.00002 0.00014 156 20 O 1S 0.00048 0.00100 0.00064 -0.00193 -0.00414 157 2S -0.00141 -0.00282 -0.00176 0.00366 0.00772 158 2PX 0.00154 0.01117 0.00403 -0.01288 -0.01996 159 2PY -0.00490 -0.00108 0.00155 0.00304 -0.00017 160 2PZ 0.00587 0.00046 -0.00060 -0.00015 0.00693 161 3S -0.00322 -0.00368 -0.00203 0.01350 0.03283 162 3PX 0.00077 0.00837 0.00294 -0.01177 -0.02029 163 3PY -0.00496 -0.00215 0.00148 0.00235 0.00209 164 3PZ 0.00480 -0.00030 -0.00117 0.00058 0.00405 165 4XX -0.00019 0.00000 0.00011 -0.00083 -0.00174 166 4YY -0.00005 -0.00007 -0.00011 -0.00040 -0.00053 167 4ZZ 0.00001 -0.00017 -0.00029 -0.00036 -0.00021 168 4XY -0.00016 -0.00006 0.00011 -0.00077 -0.00099 169 4XZ -0.00006 -0.00017 0.00009 0.00010 0.00046 170 4YZ -0.00012 -0.00046 0.00007 -0.00040 -0.00031 171 21 C 1S -0.00014 0.00090 -0.00050 0.00072 0.00123 172 2S -0.00016 -0.00368 0.00125 -0.00252 -0.00340 173 2PX -0.00140 0.00456 -0.00154 0.00266 0.00327 174 2PY 0.00181 -0.00569 -0.00171 0.00228 0.00571 175 2PZ 0.00151 0.00599 -0.00016 0.00005 0.00195 176 3S 0.00086 -0.00302 0.00261 -0.00513 -0.00897 177 3PX -0.00032 0.00193 0.00080 -0.00209 -0.00119 178 3PY -0.00126 -0.00296 -0.00059 0.00136 0.00487 179 3PZ 0.00044 0.00366 -0.00060 0.00082 0.00362 180 4XX -0.00039 -0.00030 -0.00037 0.00088 0.00103 181 4YY 0.00007 0.00037 0.00012 -0.00037 -0.00039 182 4ZZ 0.00020 -0.00002 0.00018 -0.00042 -0.00069 183 4XY 0.00008 0.00004 0.00010 0.00010 0.00034 184 4XZ 0.00024 -0.00013 0.00004 0.00002 0.00008 185 4YZ -0.00044 0.00071 0.00000 0.00018 -0.00017 186 22 H 1S -0.00156 0.00010 -0.00161 0.00346 0.00432 187 2S -0.00163 0.00145 -0.00380 0.00821 0.01104 188 23 H 1S 0.00088 0.00090 0.00091 -0.00183 -0.00231 189 2S -0.00006 -0.00075 0.00033 -0.00042 -0.00177 106 107 108 109 110 106 2PY 0.38323 107 2PZ 0.00317 0.39950 108 3S 0.00216 0.02231 0.32369 109 3PX 0.00202 -0.00485 0.01637 0.09297 110 3PY 0.17345 -0.00028 0.00062 0.00428 0.08647 111 3PZ 0.00158 0.17746 0.01082 0.00153 -0.00039 112 4XX -0.00853 0.01361 -0.00065 -0.00503 -0.00320 113 4YY 0.01551 0.00042 -0.00522 0.00065 0.00595 114 4ZZ -0.01055 -0.01667 -0.00056 0.00220 -0.00453 115 4XY -0.00022 0.00087 0.00178 -0.00629 -0.00085 116 4XZ 0.00018 0.00311 -0.00069 0.00695 0.00062 117 4YZ -0.00026 -0.01426 0.00149 0.00056 -0.00016 118 14 H 1S -0.08989 -0.25002 0.08370 0.01200 -0.04112 119 2S -0.07915 -0.23136 0.00274 0.01544 -0.03530 120 15 H 1S -0.08001 0.09918 0.08407 -0.11312 -0.04152 121 2S -0.06606 0.08898 0.00466 -0.10195 -0.03096 122 16 C 1S -0.06331 -0.00213 0.00746 -0.00181 -0.01266 123 2S 0.13055 0.00443 0.01143 0.00686 0.03969 124 2PX 0.00138 0.00589 0.00866 -0.00927 -0.01809 125 2PY -0.31634 0.00030 -0.12495 0.00025 -0.14595 126 2PZ 0.00010 0.00474 0.00622 0.00193 -0.00865 127 3S 0.12500 0.00614 -0.01702 0.00593 0.02502 128 3PX -0.00031 0.00201 0.00592 -0.01047 -0.00890 129 3PY -0.14597 0.00882 -0.02502 0.00888 -0.06562 130 3PZ -0.00352 -0.00562 0.00729 -0.00137 -0.00593 131 4XX -0.00784 -0.00089 -0.00731 0.00033 -0.00388 132 4YY 0.00836 0.00004 0.01378 -0.00054 0.00456 133 4ZZ -0.00793 0.00005 -0.00396 -0.00035 -0.00349 134 4XY -0.00020 0.00059 0.00016 -0.00577 -0.00040 135 4XZ -0.00091 -0.00007 0.00043 -0.00070 -0.00122 136 4YZ -0.00024 -0.01138 0.00055 0.00027 0.00011 137 17 H 1S -0.02938 0.02210 -0.02392 -0.00124 -0.01644 138 2S -0.05575 0.03792 -0.01483 -0.00735 -0.02243 139 18 H 1S -0.02621 -0.01108 -0.03284 0.01850 -0.01113 140 2S -0.05050 -0.02449 -0.04053 0.02193 -0.01664 141 19 O 1S -0.00026 -0.00049 -0.00424 -0.00122 -0.00172 142 2S 0.00007 0.00058 0.01042 0.00321 0.00462 143 2PX -0.00576 -0.00505 -0.04161 -0.00475 -0.00575 144 2PY -0.00276 -0.00171 -0.01337 -0.00932 -0.00789 145 2PZ 0.00255 0.00621 0.03617 0.00173 -0.00518 146 3S 0.00363 0.00459 0.01262 0.00275 0.00552 147 3PX -0.00663 -0.00575 -0.03328 -0.00324 -0.00439 148 3PY -0.00180 -0.00082 -0.00882 -0.00712 -0.00599 149 3PZ 0.00195 0.00538 0.03584 0.00270 -0.00394 150 4XX -0.00043 -0.00041 -0.00100 -0.00015 -0.00019 151 4YY 0.00004 -0.00027 0.00006 0.00019 0.00057 152 4ZZ -0.00031 -0.00001 0.00059 -0.00019 -0.00031 153 4XY 0.00004 0.00009 0.00158 0.00023 0.00009 154 4XZ 0.00011 -0.00004 0.00062 0.00010 0.00026 155 4YZ 0.00004 -0.00014 -0.00032 0.00014 0.00003 156 20 O 1S 0.00136 0.00133 -0.00160 -0.00119 0.00393 157 2S -0.00301 -0.00112 -0.00384 -0.00056 -0.00852 158 2PX 0.00289 0.00121 -0.02143 -0.00147 0.01608 159 2PY 0.00235 -0.00320 -0.04257 -0.01661 0.00368 160 2PZ 0.00118 0.00936 0.04316 0.01326 -0.00754 161 3S -0.00842 -0.01485 0.01904 0.01655 -0.01506 162 3PX 0.00156 0.00386 -0.02122 -0.00605 0.01185 163 3PY 0.00060 -0.00347 -0.02862 -0.00979 0.00188 164 3PZ 0.00124 0.00926 0.03302 0.00804 -0.00798 165 4XX 0.00010 0.00099 -0.00092 -0.00107 0.00032 166 4YY 0.00023 0.00054 -0.00336 -0.00111 0.00052 167 4ZZ -0.00013 0.00100 -0.00052 0.00004 -0.00003 168 4XY 0.00042 0.00011 -0.00079 0.00006 0.00080 169 4XZ -0.00006 -0.00004 -0.00109 0.00000 -0.00009 170 4YZ -0.00002 0.00041 0.00068 0.00032 -0.00005 171 21 C 1S -0.00126 0.00031 0.00436 0.00141 -0.00143 172 2S 0.00219 -0.00057 -0.01041 -0.00227 0.00415 173 2PX -0.00234 -0.00015 0.01859 0.00182 -0.00676 174 2PY -0.00213 -0.00242 0.01405 0.00666 -0.00264 175 2PZ -0.00044 -0.00434 -0.00167 0.00138 0.00023 176 3S 0.00823 -0.00379 -0.01777 -0.00458 0.00903 177 3PX -0.00162 -0.00483 -0.00294 -0.00020 -0.00048 178 3PY -0.00139 -0.00302 -0.00094 0.00136 -0.00281 179 3PZ 0.00064 -0.00275 0.00635 0.00205 -0.00048 180 4XX -0.00025 0.00042 0.00336 0.00019 -0.00089 181 4YY -0.00001 0.00033 0.00023 0.00023 -0.00007 182 4ZZ -0.00003 -0.00072 -0.00327 -0.00056 0.00064 183 4XY -0.00018 -0.00018 -0.00169 -0.00040 -0.00054 184 4XZ 0.00025 -0.00028 -0.00121 -0.00014 0.00047 185 4YZ 0.00019 -0.00010 -0.00112 -0.00082 0.00025 186 22 H 1S -0.00059 0.00197 0.01716 0.00141 -0.00454 187 2S -0.00185 0.00603 0.03355 0.00442 -0.00889 188 23 H 1S 0.00000 -0.00341 -0.01360 -0.00163 0.00300 189 2S -0.00444 0.00078 -0.01446 -0.00159 -0.00017 111 112 113 114 115 111 3PZ 0.08270 112 4XX 0.00537 0.00153 113 4YY 0.00044 -0.00038 0.00127 114 4ZZ -0.00689 -0.00058 -0.00033 0.00155 115 4XY 0.00023 0.00035 -0.00020 -0.00014 0.00088 116 4XZ 0.00154 -0.00030 0.00004 0.00018 -0.00052 117 4YZ -0.00662 -0.00044 -0.00014 0.00057 0.00002 118 14 H 1S -0.11149 -0.00846 -0.00537 0.01399 -0.00039 119 2S -0.09958 -0.00909 -0.00362 0.01433 -0.00121 120 15 H 1S 0.03877 0.01136 -0.00572 -0.00521 0.00926 121 2S 0.03314 0.01195 -0.00454 -0.00594 0.00841 122 16 C 1S -0.00169 0.00223 -0.00706 0.00202 0.00024 123 2S 0.00497 -0.00519 0.01217 -0.00493 -0.00023 124 2PX -0.00155 -0.00022 -0.00037 -0.00072 0.01113 125 2PY 0.00371 0.00784 -0.00836 0.00793 -0.00021 126 2PZ -0.00565 -0.00090 0.00008 0.00002 -0.00059 127 3S 0.00727 -0.00731 0.01379 -0.00396 -0.00015 128 3PX -0.00132 0.00034 -0.00055 -0.00035 0.00577 129 3PY 0.00601 0.00388 -0.00456 0.00349 -0.00041 130 3PZ -0.00517 -0.00074 -0.00019 0.00061 -0.00005 131 4XX -0.00074 0.00007 -0.00013 0.00032 -0.00030 132 4YY -0.00021 -0.00014 -0.00008 -0.00021 0.00009 133 4ZZ 0.00063 0.00032 -0.00021 0.00015 0.00014 134 4XY 0.00005 0.00029 -0.00009 -0.00014 0.00070 135 4XZ -0.00024 0.00001 -0.00009 0.00002 0.00045 136 4YZ -0.00525 -0.00040 -0.00006 0.00049 -0.00010 137 17 H 1S 0.01656 0.00176 0.00197 -0.00105 0.00106 138 2S 0.02275 0.00411 -0.00146 -0.00101 0.00161 139 18 H 1S -0.00305 -0.00127 0.00263 0.00139 -0.00739 140 2S -0.01156 -0.00072 -0.00057 0.00307 -0.00693 141 19 O 1S -0.00038 -0.00011 0.00001 0.00008 -0.00018 142 2S 0.00061 0.00040 -0.00012 -0.00030 0.00041 143 2PX -0.00656 0.00058 -0.00045 -0.00016 -0.00040 144 2PY -0.00617 0.00000 0.00020 0.00044 -0.00005 145 2PZ 0.00344 -0.00092 0.00032 0.00053 -0.00015 146 3S 0.00333 0.00014 0.00006 -0.00010 0.00126 147 3PX -0.00570 0.00048 -0.00042 -0.00001 -0.00041 148 3PY -0.00457 0.00011 0.00023 0.00010 -0.00009 149 3PZ 0.00403 -0.00081 0.00033 0.00037 -0.00027 150 4XX -0.00023 0.00003 -0.00003 0.00003 -0.00002 151 4YY 0.00005 0.00004 -0.00003 -0.00004 -0.00001 152 4ZZ -0.00016 0.00007 -0.00003 -0.00006 -0.00002 153 4XY 0.00012 -0.00005 0.00003 0.00003 0.00003 154 4XZ 0.00008 0.00002 -0.00001 -0.00001 0.00002 155 4YZ 0.00001 -0.00005 0.00004 0.00002 0.00000 156 20 O 1S 0.00017 0.00050 -0.00002 -0.00035 0.00018 157 2S -0.00040 -0.00096 0.00017 0.00085 -0.00032 158 2PX -0.02103 0.00466 -0.00196 -0.00403 0.00041 159 2PY -0.00733 0.00042 0.00047 0.00049 0.00003 160 2PZ 0.03870 -0.00284 0.00139 0.00259 -0.00015 161 3S -0.00407 -0.00305 0.00001 0.00216 -0.00120 162 3PX -0.01551 0.00405 -0.00153 -0.00324 0.00049 163 3PY -0.00515 0.00008 0.00027 0.00050 -0.00005 164 3PZ 0.02939 -0.00276 0.00145 0.00224 -0.00003 165 4XX 0.00081 0.00026 -0.00006 -0.00013 0.00006 166 4YY -0.00018 0.00005 0.00004 0.00001 0.00000 167 4ZZ 0.00022 -0.00003 0.00002 0.00000 0.00000 168 4XY -0.00057 0.00018 -0.00007 -0.00016 0.00002 169 4XZ -0.00006 -0.00012 0.00002 0.00009 -0.00001 170 4YZ 0.00144 -0.00002 0.00000 0.00006 0.00001 171 21 C 1S 0.00029 -0.00013 -0.00003 0.00000 0.00003 172 2S -0.00005 0.00034 -0.00014 -0.00003 -0.00002 173 2PX 0.00227 -0.00069 0.00023 0.00040 -0.00002 174 2PY -0.00127 -0.00076 -0.00011 0.00028 -0.00032 175 2PZ -0.00601 -0.00068 -0.00005 0.00037 -0.00006 176 3S -0.00193 0.00058 -0.00022 -0.00026 -0.00003 177 3PX -0.00333 -0.00017 -0.00021 0.00035 0.00000 178 3PY -0.00266 -0.00069 0.00012 0.00055 -0.00032 179 3PZ 0.00139 -0.00120 0.00021 0.00100 -0.00006 180 4XX 0.00137 -0.00018 0.00010 0.00015 0.00000 181 4YY 0.00035 0.00006 -0.00003 -0.00004 0.00000 182 4ZZ -0.00178 0.00012 -0.00006 -0.00010 0.00000 183 4XY 0.00047 -0.00009 0.00005 0.00012 -0.00003 184 4XZ -0.00038 -0.00001 0.00001 0.00000 0.00000 185 4YZ -0.00108 0.00013 -0.00003 -0.00008 0.00001 186 22 H 1S 0.00619 -0.00076 0.00041 0.00056 -0.00003 187 2S 0.01147 -0.00152 0.00085 0.00091 -0.00005 188 23 H 1S -0.00782 0.00035 -0.00029 -0.00032 0.00000 189 2S -0.01052 0.00135 -0.00047 -0.00133 0.00007 116 117 118 119 120 116 4XZ 0.00075 117 4YZ -0.00012 0.00093 118 14 H 1S -0.00147 0.01018 0.21600 119 2S -0.00020 0.00937 0.17996 0.17429 120 15 H 1S -0.00903 -0.00338 -0.02492 -0.05566 0.21404 121 2S -0.00808 -0.00347 -0.05040 -0.06340 0.17437 122 16 C 1S -0.00007 0.00015 0.00779 0.00888 0.00852 123 2S 0.00026 -0.00013 -0.01967 -0.01988 -0.02103 124 2PX -0.00052 -0.00061 -0.00476 -0.01564 0.02097 125 2PY 0.00091 -0.00021 0.02941 0.05580 0.02619 126 2PZ -0.00006 0.01138 0.02206 0.03783 -0.01113 127 3S 0.00043 -0.00058 -0.02399 -0.01491 -0.03282 128 3PX -0.00071 -0.00027 -0.00126 -0.00735 0.01855 129 3PY 0.00122 0.00012 0.01644 0.02245 0.01113 130 3PZ -0.00024 0.00525 0.01651 0.02267 -0.00304 131 4XX 0.00001 0.00040 0.00176 0.00410 -0.00127 132 4YY -0.00009 0.00007 0.00199 -0.00144 0.00262 133 4ZZ 0.00002 -0.00049 -0.00107 -0.00103 0.00141 134 4XY -0.00045 -0.00010 -0.00105 -0.00160 0.00739 135 4XZ -0.00004 0.00008 0.00033 -0.00008 0.00124 136 4YZ -0.00008 0.00081 0.00799 0.00790 -0.00336 137 17 H 1S 0.00031 -0.00799 -0.02861 -0.03352 0.01650 138 2S -0.00010 -0.00790 -0.03352 -0.04024 0.03368 139 18 H 1S 0.00126 0.00335 0.01644 0.03357 -0.03163 140 2S 0.00135 0.00364 0.02906 0.04531 -0.03404 141 19 O 1S -0.00001 0.00005 0.00075 0.00086 -0.00077 142 2S -0.00003 0.00003 -0.00153 -0.00203 0.00248 143 2PX -0.00074 0.00015 0.00109 0.00527 0.00215 144 2PY -0.00021 -0.00010 0.00119 -0.00150 -0.00012 145 2PZ 0.00043 -0.00048 -0.00062 -0.00529 -0.00373 146 3S 0.00011 -0.00072 -0.00568 -0.00446 0.00387 147 3PX -0.00065 0.00030 0.00258 0.00619 0.00164 148 3PY -0.00022 -0.00002 0.00037 -0.00246 0.00063 149 3PZ 0.00050 -0.00030 0.00012 -0.00475 -0.00386 150 4XX -0.00003 0.00004 0.00032 0.00059 0.00007 151 4YY -0.00002 0.00005 0.00012 0.00022 0.00014 152 4ZZ 0.00000 0.00005 0.00004 -0.00048 0.00022 153 4XY 0.00003 -0.00001 0.00003 -0.00012 -0.00010 154 4XZ 0.00001 0.00001 -0.00008 -0.00015 0.00006 155 4YZ 0.00002 -0.00001 0.00010 0.00020 -0.00022 156 20 O 1S -0.00016 0.00006 -0.00243 -0.00140 0.00273 157 2S 0.00024 -0.00018 0.00415 0.00217 -0.00508 158 2PX -0.00147 0.00062 -0.01491 -0.02739 0.02054 159 2PY -0.00040 0.00048 0.00161 0.00405 -0.00017 160 2PZ 0.00075 -0.00133 0.00400 0.02757 -0.01207 161 3S 0.00099 0.00017 0.01951 0.01449 -0.02106 162 3PX -0.00119 0.00036 -0.01452 -0.02438 0.01921 163 3PY -0.00023 0.00031 0.00238 0.00419 -0.00157 164 3PZ 0.00071 -0.00117 0.00247 0.01997 -0.00951 165 4XX -0.00008 -0.00002 -0.00118 -0.00093 0.00136 166 4YY -0.00002 -0.00002 -0.00056 -0.00010 0.00023 167 4ZZ 0.00003 -0.00004 -0.00054 -0.00031 0.00012 168 4XY -0.00005 0.00002 -0.00069 -0.00094 0.00078 169 4XZ 0.00001 -0.00001 0.00031 0.00061 -0.00048 170 4YZ 0.00000 -0.00003 -0.00005 0.00100 -0.00005 171 21 C 1S 0.00014 -0.00001 0.00031 -0.00050 -0.00031 172 2S -0.00021 0.00010 -0.00085 0.00187 0.00105 173 2PX 0.00037 -0.00021 0.00206 -0.00051 -0.00241 174 2PY 0.00044 0.00010 0.00339 0.00100 -0.00419 175 2PZ 0.00027 0.00000 0.00260 -0.00019 -0.00262 176 3S -0.00046 0.00017 -0.00175 0.00229 0.00205 177 3PX 0.00005 -0.00003 0.00238 0.00192 -0.00078 178 3PY 0.00031 0.00011 0.00355 0.00314 -0.00463 179 3PZ 0.00041 -0.00023 0.00361 0.00556 -0.00497 180 4XX 0.00008 -0.00004 0.00046 0.00071 -0.00070 181 4YY -0.00004 -0.00002 -0.00031 -0.00007 0.00027 182 4ZZ -0.00004 0.00006 -0.00010 -0.00079 0.00052 183 4XY 0.00000 -0.00001 0.00047 0.00118 -0.00055 184 4XZ -0.00001 0.00001 0.00007 0.00011 -0.00009 185 4YZ -0.00004 0.00003 -0.00027 -0.00106 0.00047 186 22 H 1S 0.00036 -0.00021 0.00166 0.00238 -0.00314 187 2S 0.00075 -0.00040 0.00246 0.00284 -0.00620 188 23 H 1S -0.00013 0.00025 -0.00002 -0.00283 0.00147 189 2S -0.00033 0.00046 -0.00307 -0.01091 0.00574 121 122 123 124 125 121 2S 0.16537 122 16 C 1S 0.01136 2.05115 123 2S -0.02446 -0.05361 0.30652 124 2PX 0.02964 0.00133 -0.00037 0.39666 125 2PY 0.05046 -0.00127 -0.00120 -0.00232 0.38322 126 2PZ -0.02462 0.00062 0.00120 -0.00649 -0.00315 127 3S -0.04054 -0.19024 0.28653 0.03195 -0.00220 128 3PX 0.02199 -0.00149 -0.00353 0.18778 -0.00203 129 3PY 0.01663 0.00041 0.00368 -0.00914 0.17347 130 3PZ -0.01158 0.00094 -0.00435 0.00086 -0.00160 131 4XX -0.00072 -0.01674 -0.00252 -0.00970 0.00855 132 4YY -0.00058 -0.01539 -0.00534 0.00100 -0.01551 133 4ZZ 0.00309 -0.01741 -0.00107 0.00431 0.01053 134 4XY 0.00693 0.00110 -0.00207 0.01298 -0.00024 135 4XZ 0.00133 0.00077 -0.00193 0.01515 -0.00019 136 4YZ -0.00364 0.00087 -0.00158 -0.00097 -0.00021 137 17 H 1S 0.02917 -0.05206 0.10034 0.02461 0.08958 138 2S 0.04547 -0.00589 0.02010 0.02803 0.07886 139 18 H 1S -0.03406 -0.05153 0.10010 -0.23316 0.08025 140 2S -0.03094 -0.00653 0.02099 -0.21100 0.06628 141 19 O 1S -0.00185 0.00064 -0.00193 -0.00414 -0.00136 142 2S 0.00570 -0.00176 0.00365 0.00772 0.00301 143 2PX 0.01259 0.00403 -0.01289 -0.01999 -0.00290 144 2PY -0.00374 -0.00155 -0.00305 0.00015 0.00234 145 2PZ -0.02049 -0.00060 -0.00016 0.00690 -0.00119 146 3S 0.00791 -0.00205 0.01350 0.03289 0.00844 147 3PX 0.01029 0.00295 -0.01178 -0.02033 -0.00158 148 3PY -0.00250 -0.00147 -0.00235 -0.00210 0.00060 149 3PZ -0.01889 -0.00117 0.00057 0.00402 -0.00126 150 4XX 0.00020 0.00011 -0.00083 -0.00175 -0.00010 151 4YY 0.00048 -0.00010 -0.00040 -0.00054 -0.00023 152 4ZZ 0.00009 -0.00029 -0.00036 -0.00021 0.00013 153 4XY -0.00051 -0.00011 0.00077 0.00099 0.00041 154 4XZ 0.00021 0.00009 0.00010 0.00046 0.00006 155 4YZ -0.00011 -0.00007 0.00040 0.00031 -0.00002 156 20 O 1S 0.00418 0.00002 0.00064 0.00034 0.00026 157 2S -0.00823 0.00015 -0.00146 -0.00140 -0.00007 158 2PX 0.05011 0.00446 -0.00830 -0.00959 0.00577 159 2PY -0.00077 -0.00088 -0.00101 0.00093 -0.00276 160 2PZ -0.03543 -0.00385 0.00809 0.00852 -0.00256 161 3S -0.02806 -0.00038 -0.00484 -0.00351 -0.00367 162 3PX 0.04218 0.00405 -0.00664 -0.00789 0.00665 163 3PY -0.00167 -0.00054 -0.00140 0.00137 -0.00180 164 3PZ -0.03074 -0.00406 0.00894 0.00969 -0.00195 165 4XX 0.00184 0.00023 -0.00036 -0.00052 0.00043 166 4YY 0.00045 0.00008 0.00001 -0.00017 -0.00004 167 4ZZ 0.00006 -0.00005 0.00035 0.00016 0.00031 168 4XY 0.00202 0.00014 -0.00018 -0.00023 0.00004 169 4XZ -0.00064 -0.00001 -0.00003 0.00002 -0.00011 170 4YZ -0.00039 0.00000 0.00002 -0.00014 0.00004 171 21 C 1S -0.00120 -0.00050 0.00072 0.00123 0.00126 172 2S 0.00378 0.00125 -0.00252 -0.00340 -0.00218 173 2PX -0.00918 -0.00154 0.00266 0.00328 0.00234 174 2PY -0.00610 0.00171 -0.00228 -0.00572 -0.00214 175 2PZ -0.00022 -0.00016 0.00005 0.00195 0.00043 176 3S 0.00800 0.00261 -0.00512 -0.00896 -0.00823 177 3PX 0.00138 0.00080 -0.00210 -0.00120 0.00162 178 3PY -0.00671 0.00059 -0.00135 -0.00487 -0.00139 179 3PZ -0.00880 -0.00061 0.00083 0.00361 -0.00065 180 4XX -0.00269 -0.00037 0.00088 0.00103 0.00025 181 4YY 0.00044 0.00012 -0.00037 -0.00039 0.00001 182 4ZZ 0.00215 0.00018 -0.00042 -0.00069 0.00003 183 4XY -0.00105 -0.00010 -0.00010 -0.00034 -0.00019 184 4XZ 0.00028 0.00003 0.00002 0.00008 -0.00025 185 4YZ 0.00082 0.00000 -0.00018 0.00017 0.00019 186 22 H 1S -0.01202 -0.00162 0.00347 0.00433 0.00059 187 2S -0.02293 -0.00380 0.00822 0.01105 0.00185 188 23 H 1S 0.00858 0.00091 -0.00183 -0.00230 0.00000 189 2S 0.01585 0.00033 -0.00043 -0.00176 0.00445 126 127 128 129 130 126 2PZ 0.39948 127 3S 0.02235 0.32377 128 3PX -0.00482 0.01635 0.09296 129 3PY 0.00026 -0.00065 -0.00427 0.08648 130 3PZ 0.17747 0.01083 0.00154 0.00036 0.08271 131 4XX 0.01358 -0.00064 -0.00504 0.00321 0.00535 132 4YY 0.00048 -0.00522 0.00064 -0.00595 0.00046 133 4ZZ -0.01671 -0.00056 0.00223 0.00452 -0.00690 134 4XY -0.00088 -0.00178 0.00630 -0.00086 -0.00023 135 4XZ 0.00319 -0.00069 0.00693 -0.00062 0.00157 136 4YZ 0.01423 -0.00149 -0.00056 -0.00014 0.00660 137 17 H 1S -0.25010 0.08368 0.01216 0.04099 -0.11153 138 2S -0.23143 0.00269 0.01558 0.03519 -0.09961 139 18 H 1S 0.09879 0.08407 -0.11313 0.04162 0.03857 140 2S 0.08865 0.00464 -0.10196 0.03106 0.03298 141 19 O 1S 0.00133 -0.00161 -0.00120 -0.00393 0.00018 142 2S -0.00112 -0.00382 -0.00054 0.00851 -0.00042 143 2PX 0.00121 -0.02136 -0.00141 -0.01612 -0.02098 144 2PY 0.00320 0.04255 0.01662 0.00363 0.00731 145 2PZ 0.00939 0.04309 0.01320 0.00753 0.03873 146 3S -0.01487 0.01909 0.01660 0.01503 -0.00411 147 3PX 0.00387 -0.02117 -0.00602 -0.01187 -0.01548 148 3PY 0.00347 0.02861 0.00980 0.00184 0.00514 149 3PZ 0.00928 0.03296 0.00798 0.00797 0.02940 150 4XX 0.00099 -0.00092 -0.00107 -0.00031 0.00081 151 4YY 0.00054 -0.00337 -0.00111 -0.00052 -0.00018 152 4ZZ 0.00100 -0.00053 0.00004 0.00003 0.00022 153 4XY -0.00011 0.00078 -0.00007 0.00081 0.00057 154 4XZ -0.00005 -0.00109 -0.00001 0.00009 -0.00006 155 4YZ -0.00041 -0.00068 -0.00032 -0.00006 -0.00145 156 20 O 1S -0.00049 -0.00425 -0.00121 0.00173 -0.00038 157 2S 0.00057 0.01043 0.00320 -0.00464 0.00061 158 2PX -0.00505 -0.04159 -0.00463 0.00573 -0.00653 159 2PY 0.00170 0.01328 0.00928 -0.00786 0.00620 160 2PZ 0.00625 0.03619 0.00167 0.00516 0.00344 161 3S 0.00457 0.01265 0.00274 -0.00558 0.00330 162 3PX -0.00574 -0.03327 -0.00315 0.00438 -0.00567 163 3PY 0.00081 0.00875 0.00708 -0.00597 0.00459 164 3PZ 0.00542 0.03586 0.00265 0.00392 0.00403 165 4XX -0.00041 -0.00100 -0.00015 0.00019 -0.00023 166 4YY -0.00027 0.00005 0.00018 -0.00056 0.00006 167 4ZZ -0.00001 0.00059 -0.00019 0.00031 -0.00016 168 4XY -0.00008 -0.00158 -0.00022 0.00009 -0.00011 169 4XZ -0.00004 0.00062 0.00009 -0.00026 0.00008 170 4YZ 0.00014 0.00032 -0.00014 0.00002 -0.00001 171 21 C 1S 0.00031 0.00436 0.00141 0.00142 0.00028 172 2S -0.00056 -0.01042 -0.00229 -0.00413 -0.00004 173 2PX -0.00015 0.01861 0.00183 0.00673 0.00224 174 2PY 0.00242 -0.01405 -0.00667 -0.00264 0.00127 175 2PZ -0.00434 -0.00164 0.00140 -0.00024 -0.00603 176 3S -0.00378 -0.01776 -0.00459 -0.00901 -0.00191 177 3PX -0.00482 -0.00292 -0.00020 0.00047 -0.00334 178 3PY 0.00302 0.00094 -0.00137 -0.00281 0.00266 179 3PZ -0.00273 0.00635 0.00203 0.00047 0.00138 180 4XX 0.00042 0.00336 0.00019 0.00089 0.00137 181 4YY 0.00033 0.00023 0.00023 0.00006 0.00035 182 4ZZ -0.00072 -0.00327 -0.00055 -0.00064 -0.00178 183 4XY 0.00018 0.00169 0.00040 -0.00054 -0.00047 184 4XZ -0.00028 -0.00121 -0.00015 -0.00047 -0.00038 185 4YZ 0.00010 0.00112 0.00082 0.00025 0.00109 186 22 H 1S 0.00197 0.01716 0.00138 0.00453 0.00618 187 2S 0.00602 0.03353 0.00439 0.00889 0.01145 188 23 H 1S -0.00341 -0.01358 -0.00161 -0.00300 -0.00783 189 2S 0.00076 -0.01443 -0.00153 0.00017 -0.01053 131 132 133 134 135 131 4XX 0.00153 132 4YY -0.00038 0.00127 133 4ZZ -0.00058 -0.00033 0.00155 134 4XY -0.00036 0.00020 0.00014 0.00088 135 4XZ -0.00030 0.00004 0.00017 0.00052 0.00075 136 4YZ 0.00044 0.00014 -0.00057 0.00002 0.00012 137 17 H 1S -0.00845 -0.00539 0.01401 0.00041 -0.00151 138 2S -0.00909 -0.00364 0.01436 0.00122 -0.00024 139 18 H 1S 0.01137 -0.00571 -0.00524 -0.00928 -0.00899 140 2S 0.01196 -0.00452 -0.00597 -0.00843 -0.00804 141 19 O 1S 0.00050 -0.00002 -0.00035 -0.00018 -0.00015 142 2S -0.00096 0.00017 0.00085 0.00032 0.00024 143 2PX 0.00466 -0.00196 -0.00404 -0.00041 -0.00146 144 2PY -0.00042 -0.00047 -0.00049 0.00003 0.00040 145 2PZ -0.00284 0.00139 0.00259 0.00015 0.00075 146 3S -0.00305 0.00000 0.00217 0.00120 0.00098 147 3PX 0.00405 -0.00152 -0.00325 -0.00049 -0.00119 148 3PY -0.00008 -0.00027 -0.00050 -0.00005 0.00023 149 3PZ -0.00276 0.00145 0.00224 0.00003 0.00070 150 4XX 0.00026 -0.00006 -0.00013 -0.00006 -0.00008 151 4YY 0.00005 0.00004 0.00001 0.00000 -0.00002 152 4ZZ -0.00003 0.00002 0.00000 -0.00001 0.00003 153 4XY -0.00018 0.00007 0.00016 0.00002 0.00005 154 4XZ -0.00012 0.00002 0.00009 0.00001 0.00001 155 4YZ 0.00002 0.00000 -0.00006 0.00001 0.00000 156 20 O 1S -0.00011 0.00001 0.00008 0.00018 -0.00001 157 2S 0.00039 -0.00012 -0.00030 -0.00041 -0.00003 158 2PX 0.00058 -0.00045 -0.00017 0.00040 -0.00074 159 2PY 0.00000 -0.00020 -0.00044 -0.00005 0.00021 160 2PZ -0.00092 0.00033 0.00053 0.00015 0.00043 161 3S 0.00014 0.00006 -0.00011 -0.00126 0.00011 162 3PX 0.00048 -0.00043 -0.00002 0.00041 -0.00065 163 3PY -0.00010 -0.00023 -0.00010 -0.00009 0.00022 164 3PZ -0.00081 0.00033 0.00037 0.00027 0.00050 165 4XX 0.00003 -0.00003 0.00003 0.00002 -0.00003 166 4YY 0.00004 -0.00003 -0.00004 0.00001 -0.00002 167 4ZZ 0.00007 -0.00003 -0.00006 0.00002 0.00000 168 4XY 0.00005 -0.00003 -0.00003 0.00003 -0.00003 169 4XZ 0.00002 -0.00001 -0.00001 -0.00002 0.00001 170 4YZ 0.00005 -0.00004 -0.00002 0.00000 -0.00002 171 21 C 1S -0.00013 -0.00003 0.00000 -0.00003 0.00014 172 2S 0.00034 -0.00015 -0.00003 0.00002 -0.00021 173 2PX -0.00069 0.00023 0.00040 0.00002 0.00037 174 2PY 0.00076 0.00011 -0.00028 -0.00032 -0.00044 175 2PZ -0.00068 -0.00005 0.00037 0.00006 0.00027 176 3S 0.00058 -0.00022 -0.00026 0.00003 -0.00046 177 3PX -0.00017 -0.00021 0.00035 0.00000 0.00005 178 3PY 0.00069 -0.00012 -0.00055 -0.00032 -0.00031 179 3PZ -0.00120 0.00021 0.00100 0.00006 0.00041 180 4XX -0.00018 0.00010 0.00015 0.00000 0.00008 181 4YY 0.00006 -0.00003 -0.00004 0.00000 -0.00004 182 4ZZ 0.00012 -0.00006 -0.00010 0.00000 -0.00004 183 4XY 0.00009 -0.00005 -0.00012 -0.00003 0.00000 184 4XZ -0.00001 0.00001 0.00000 0.00000 -0.00001 185 4YZ -0.00013 0.00003 0.00009 0.00001 0.00004 186 22 H 1S -0.00076 0.00041 0.00057 0.00003 0.00036 187 2S -0.00152 0.00085 0.00092 0.00005 0.00075 188 23 H 1S 0.00035 -0.00029 -0.00032 0.00000 -0.00013 189 2S 0.00134 -0.00047 -0.00133 -0.00007 -0.00033 136 137 138 139 140 136 4YZ 0.00092 137 17 H 1S -0.01015 0.21600 138 2S -0.00934 0.17998 0.17435 139 18 H 1S 0.00337 -0.02492 -0.05567 0.21404 140 2S 0.00346 -0.05040 -0.06342 0.17436 0.16534 141 19 O 1S -0.00006 -0.00244 -0.00140 0.00273 0.00417 142 2S 0.00018 0.00415 0.00216 -0.00508 -0.00822 143 2PX -0.00062 -0.01494 -0.02744 0.02055 0.05012 144 2PY 0.00048 -0.00162 -0.00405 0.00018 0.00080 145 2PZ 0.00132 0.00400 0.02764 -0.01206 -0.03540 146 3S -0.00017 0.01956 0.01453 -0.02108 -0.02806 147 3PX -0.00035 -0.01456 -0.02444 0.01923 0.04219 148 3PY 0.00031 -0.00239 -0.00419 0.00158 0.00170 149 3PZ 0.00117 0.00247 0.02002 -0.00949 -0.03071 150 4XX 0.00002 -0.00118 -0.00093 0.00136 0.00184 151 4YY 0.00002 -0.00057 -0.00010 0.00023 0.00045 152 4ZZ 0.00004 -0.00054 -0.00031 0.00012 0.00006 153 4XY 0.00002 0.00069 0.00094 -0.00079 -0.00202 154 4XZ 0.00001 0.00032 0.00061 -0.00048 -0.00064 155 4YZ -0.00003 0.00005 -0.00100 0.00005 0.00039 156 20 O 1S -0.00005 0.00075 0.00087 -0.00077 -0.00185 157 2S -0.00003 -0.00153 -0.00204 0.00248 0.00569 158 2PX -0.00015 0.00108 0.00529 0.00217 0.01268 159 2PY -0.00010 -0.00119 0.00153 0.00012 0.00372 160 2PZ 0.00048 -0.00063 -0.00530 -0.00372 -0.02051 161 3S 0.00072 -0.00568 -0.00447 0.00387 0.00790 162 3PX -0.00030 0.00257 0.00620 0.00166 0.01036 163 3PY -0.00002 -0.00037 0.00248 -0.00063 0.00249 164 3PZ 0.00030 0.00010 -0.00476 -0.00385 -0.01890 165 4XX -0.00004 0.00032 0.00059 0.00007 0.00020 166 4YY -0.00005 0.00012 0.00022 0.00014 0.00048 167 4ZZ -0.00005 0.00004 -0.00048 0.00022 0.00009 168 4XY -0.00001 -0.00003 0.00012 0.00010 0.00051 169 4XZ -0.00001 -0.00008 -0.00015 0.00007 0.00021 170 4YZ -0.00001 -0.00011 -0.00020 0.00022 0.00011 171 21 C 1S 0.00001 0.00032 -0.00049 -0.00031 -0.00119 172 2S -0.00010 -0.00085 0.00186 0.00105 0.00377 173 2PX 0.00021 0.00206 -0.00051 -0.00242 -0.00918 174 2PY 0.00010 -0.00340 -0.00101 0.00420 0.00610 175 2PZ 0.00000 0.00259 -0.00022 -0.00261 -0.00020 176 3S -0.00017 -0.00175 0.00227 0.00206 0.00800 177 3PX 0.00003 0.00237 0.00190 -0.00077 0.00139 178 3PY 0.00010 -0.00355 -0.00315 0.00464 0.00671 179 3PZ 0.00023 0.00360 0.00553 -0.00495 -0.00878 180 4XX 0.00004 0.00046 0.00071 -0.00070 -0.00269 181 4YY 0.00002 -0.00031 -0.00007 0.00027 0.00045 182 4ZZ -0.00006 -0.00010 -0.00079 0.00052 0.00215 183 4XY -0.00001 -0.00047 -0.00118 0.00055 0.00105 184 4XZ -0.00001 0.00007 0.00011 -0.00009 0.00028 185 4YZ 0.00003 0.00027 0.00107 -0.00047 -0.00082 186 22 H 1S 0.00021 0.00167 0.00239 -0.00315 -0.01203 187 2S 0.00040 0.00248 0.00287 -0.00622 -0.02295 188 23 H 1S -0.00025 -0.00002 -0.00285 0.00147 0.00859 189 2S -0.00046 -0.00306 -0.01090 0.00573 0.01584 141 142 143 144 145 141 19 O 1S 2.07617 142 2S -0.17852 0.50326 143 2PX -0.01195 0.02525 0.62840 144 2PY -0.03979 0.07416 0.02424 0.65647 145 2PZ -0.00484 0.00412 -0.14123 0.03806 0.73531 146 3S -0.25025 0.60139 0.05335 0.21830 0.05360 147 3PX -0.00832 0.01711 0.38930 0.03314 -0.15998 148 3PY -0.02498 0.04691 0.03302 0.42294 0.03400 149 3PZ -0.00413 0.00397 -0.14645 0.04283 0.48987 150 4XX -0.01542 -0.00224 -0.01333 0.00386 0.00315 151 4YY -0.01261 -0.00825 0.00183 -0.04033 -0.00212 152 4ZZ -0.01308 -0.00726 0.00441 0.00475 -0.00750 153 4XY 0.00149 -0.00330 -0.02684 -0.00749 0.00425 154 4XZ -0.00386 0.00825 -0.00222 -0.00148 -0.00755 155 4YZ 0.00138 -0.00283 0.00383 -0.00271 -0.02911 156 20 O 1S 0.00097 -0.00182 -0.00678 -0.01024 -0.00702 157 2S -0.00182 0.00426 0.01313 0.02662 0.01232 158 2PX -0.00678 0.01312 -0.01235 -0.00269 -0.00606 159 2PY 0.01025 -0.02664 0.00275 0.13340 0.00485 160 2PZ -0.00701 0.01229 -0.00606 -0.00473 0.00049 161 3S -0.01230 0.02538 0.05119 0.05483 0.05304 162 3PX -0.00893 0.01957 -0.00799 -0.00173 0.00424 163 3PY 0.00420 -0.01142 0.00446 0.10354 0.00870 164 3PZ -0.00791 0.01508 -0.00037 -0.00112 0.01011 165 4XX 0.00029 -0.00037 -0.00264 0.00297 -0.00164 166 4YY 0.00035 -0.00114 0.00076 -0.00222 0.00044 167 4ZZ -0.00011 0.00041 -0.00104 0.00167 -0.00342 168 4XY -0.00085 0.00205 -0.00013 -0.00306 -0.00019 169 4XZ 0.00016 -0.00058 -0.00079 0.00312 -0.00099 170 4YZ -0.00062 0.00139 0.00010 -0.00158 0.00051 171 21 C 1S 0.00261 -0.00453 -0.02556 0.05673 -0.02101 172 2S -0.00063 -0.00086 0.05154 -0.12410 0.04269 173 2PX 0.01589 -0.03855 -0.06538 0.15295 -0.05089 174 2PY -0.02587 0.06155 0.13429 -0.21716 0.12546 175 2PZ 0.01293 -0.03123 -0.05308 0.13222 -0.05169 176 3S 0.02978 -0.07506 0.03357 -0.09770 0.01645 177 3PX -0.00352 0.00817 -0.00160 0.05592 -0.05033 178 3PY -0.00249 0.00231 0.05725 -0.02415 0.05840 179 3PZ -0.00285 0.00610 -0.05576 0.04952 0.03514 180 4XX 0.00214 -0.00438 -0.02167 -0.00249 0.00978 181 4YY -0.00587 0.01419 0.01437 0.00314 0.01412 182 4ZZ 0.00222 -0.00428 0.00558 0.00031 -0.02537 183 4XY 0.00402 -0.00963 0.00428 0.02027 -0.01735 184 4XZ -0.00158 0.00402 0.00203 -0.01238 -0.00416 185 4YZ 0.00384 -0.00934 -0.01705 0.01883 0.01103 186 22 H 1S 0.01031 -0.02485 -0.06007 0.01622 0.03282 187 2S 0.00524 -0.01382 -0.10764 0.03908 0.08455 188 23 H 1S 0.00882 -0.02025 0.01766 0.01429 -0.07323 189 2S 0.00380 -0.00803 0.05785 0.03377 -0.14382 146 147 148 149 150 146 3S 0.77283 147 3PX 0.03275 0.25212 148 3PY 0.13840 0.03039 0.27430 149 3PZ 0.04009 -0.13863 0.03243 0.33507 150 4XX -0.00368 -0.00774 0.00194 0.00294 0.00095 151 4YY -0.01808 -0.00009 -0.02560 -0.00291 -0.00023 152 4ZZ -0.00847 0.00339 0.00311 -0.00491 0.00003 153 4XY -0.00512 -0.01636 -0.00556 0.00483 0.00039 154 4XZ 0.00798 -0.00074 -0.00127 -0.00455 0.00008 155 4YZ -0.00457 0.00498 -0.00211 -0.01868 -0.00016 156 20 O 1S -0.01229 -0.00894 -0.00419 -0.00791 0.00029 157 2S 0.02536 0.01958 0.01140 0.01509 -0.00037 158 2PX 0.05113 -0.00798 -0.00441 -0.00037 -0.00263 159 2PY -0.05486 0.00175 0.10354 0.00120 -0.00298 160 2PZ 0.05302 0.00423 -0.00862 0.01010 -0.00165 161 3S 0.07892 0.04291 0.02626 0.04408 -0.00096 162 3PX 0.04285 -0.00553 -0.00283 0.00260 -0.00128 163 3PY -0.02629 0.00286 0.07783 0.00410 -0.00161 164 3PZ 0.04408 0.00259 -0.00405 0.01503 -0.00106 165 4XX -0.00096 -0.00128 0.00160 -0.00106 0.00042 166 4YY -0.00485 0.00003 -0.00026 -0.00040 -0.00027 167 4ZZ 0.00054 -0.00051 0.00097 -0.00228 -0.00003 168 4XY 0.00296 -0.00043 -0.00232 0.00000 0.00005 169 4XZ -0.00047 -0.00025 0.00190 -0.00055 0.00003 170 4YZ 0.00225 0.00057 -0.00135 0.00007 0.00000 171 21 C 1S 0.02251 -0.00744 0.03382 -0.00560 -0.00005 172 2S -0.05386 0.01691 -0.07382 0.01233 -0.00054 173 2PX -0.02856 -0.04132 0.09146 -0.01365 0.00976 174 2PY 0.03424 0.05727 -0.13544 0.06080 -0.00191 175 2PZ -0.02216 -0.01453 0.07912 -0.04173 -0.00019 176 3S -0.13590 0.01000 -0.05883 -0.00449 0.00107 177 3PX 0.01467 0.00240 0.03283 -0.02927 0.00301 178 3PY -0.00496 0.02695 -0.01240 0.03098 -0.00032 179 3PZ 0.01641 -0.03259 0.02877 0.02439 0.00068 180 4XX -0.00738 -0.01471 -0.00189 0.00895 0.00085 181 4YY 0.02248 0.00794 0.00235 0.00884 -0.00061 182 4ZZ -0.00806 0.00615 0.00009 -0.01828 -0.00030 183 4XY -0.00837 0.00547 0.01308 -0.01078 -0.00006 184 4XZ 0.00220 0.00156 -0.00761 -0.00327 -0.00045 185 4YZ -0.00766 -0.01062 0.01210 0.00923 0.00036 186 22 H 1S -0.04233 -0.04933 0.00919 0.03361 0.00641 187 2S -0.01281 -0.07992 0.02315 0.07525 0.00592 188 23 H 1S -0.04230 0.02177 0.00881 -0.06277 -0.00169 189 2S -0.01943 0.05372 0.02172 -0.10767 -0.00269 151 152 153 154 155 151 4YY 0.00288 152 4ZZ -0.00016 0.00071 153 4XY 0.00028 -0.00027 0.00152 154 4XZ -0.00001 0.00008 0.00008 0.00049 155 4YZ 0.00011 0.00022 0.00006 0.00026 0.00141 156 20 O 1S 0.00035 -0.00011 0.00085 0.00016 0.00062 157 2S -0.00113 0.00041 -0.00205 -0.00058 -0.00139 158 2PX 0.00076 -0.00104 0.00013 -0.00079 -0.00009 159 2PY 0.00222 -0.00167 -0.00306 -0.00312 -0.00157 160 2PZ 0.00044 -0.00342 0.00019 -0.00099 -0.00051 161 3S -0.00484 0.00053 -0.00296 -0.00047 -0.00225 162 3PX 0.00004 -0.00050 0.00043 -0.00025 -0.00057 163 3PY 0.00026 -0.00097 -0.00232 -0.00190 -0.00135 164 3PZ -0.00040 -0.00229 0.00000 -0.00055 -0.00007 165 4XX -0.00027 -0.00003 -0.00005 0.00003 0.00000 166 4YY 0.00083 -0.00026 -0.00012 -0.00015 -0.00012 167 4ZZ -0.00026 0.00024 0.00001 0.00007 0.00006 168 4XY 0.00012 -0.00001 -0.00026 0.00003 -0.00013 169 4XZ -0.00015 0.00007 -0.00003 0.00003 0.00002 170 4YZ 0.00012 -0.00006 -0.00013 -0.00002 -0.00028 171 21 C 1S -0.00693 0.00035 0.00330 -0.00131 0.00331 172 2S 0.01272 -0.00089 -0.00620 0.00186 -0.00622 173 2PX -0.01186 0.00029 -0.00237 0.00193 0.00479 174 2PY 0.01030 -0.00133 -0.00329 0.00114 -0.00471 175 2PZ -0.01011 0.00820 0.00383 0.00303 -0.00271 176 3S 0.01017 0.00093 -0.00477 0.00074 -0.00449 177 3PX -0.00408 0.00004 -0.00168 0.00152 0.00256 178 3PY 0.00128 0.00017 -0.00219 -0.00025 -0.00233 179 3PZ -0.00379 0.00155 0.00266 0.00126 -0.00294 180 4XX 0.00011 -0.00047 0.00074 -0.00003 -0.00005 181 4YY -0.00027 -0.00042 -0.00054 -0.00027 -0.00052 182 4ZZ 0.00002 0.00077 -0.00002 0.00034 0.00072 183 4XY -0.00087 0.00036 -0.00039 -0.00016 0.00064 184 4XZ 0.00094 -0.00023 0.00021 -0.00001 0.00023 185 4YZ -0.00088 0.00007 0.00048 -0.00031 -0.00043 186 22 H 1S -0.00047 -0.00220 -0.00197 0.00099 -0.00007 187 2S -0.00329 -0.00256 0.00153 0.00005 -0.00097 188 23 H 1S 0.00011 0.00543 -0.00048 0.00271 -0.00172 189 2S -0.00215 0.00591 -0.00124 0.00230 0.00267 156 157 158 159 160 156 20 O 1S 2.07617 157 2S -0.17852 0.50326 158 2PX -0.01193 0.02522 0.62839 159 2PY 0.03980 -0.07417 -0.02410 0.65655 160 2PZ -0.00481 0.00406 -0.14128 -0.03809 0.73525 161 3S -0.25025 0.60138 0.05332 -0.21840 0.05346 162 3PX -0.00831 0.01710 0.38926 -0.03296 -0.16004 163 3PY 0.02499 -0.04692 -0.03287 0.42303 -0.03400 164 3PZ -0.00411 0.00394 -0.14651 -0.04283 0.48982 165 4XX -0.01542 -0.00223 -0.01332 -0.00386 0.00314 166 4YY -0.01261 -0.00825 0.00183 0.04034 -0.00213 167 4ZZ -0.01308 -0.00726 0.00440 -0.00475 -0.00746 168 4XY -0.00149 0.00329 0.02684 -0.00748 -0.00426 169 4XZ -0.00386 0.00826 -0.00220 0.00148 -0.00754 170 4YZ -0.00138 0.00283 -0.00383 -0.00269 0.02912 171 21 C 1S 0.00261 -0.00453 -0.02558 -0.05670 -0.02105 172 2S -0.00063 -0.00086 0.05159 0.12404 0.04279 173 2PX 0.01590 -0.03857 -0.06549 -0.15296 -0.05106 174 2PY 0.02586 -0.06150 -0.13430 -0.21683 -0.12558 175 2PZ 0.01295 -0.03128 -0.05325 -0.13234 -0.05190 176 3S 0.02978 -0.07505 0.03359 0.09767 0.01653 177 3PX -0.00351 0.00816 -0.00166 -0.05589 -0.05038 178 3PY 0.00250 -0.00232 -0.05722 -0.02401 -0.05843 179 3PZ -0.00285 0.00610 -0.05584 -0.04955 0.03507 180 4XX 0.00214 -0.00437 -0.02167 0.00250 0.00979 181 4YY -0.00586 0.01417 0.01435 -0.00320 0.01412 182 4ZZ 0.00221 -0.00427 0.00560 -0.00026 -0.02538 183 4XY -0.00402 0.00963 -0.00426 0.02025 0.01737 184 4XZ -0.00159 0.00403 0.00204 0.01241 -0.00414 185 4YZ -0.00385 0.00935 0.01707 0.01882 -0.01097 186 22 H 1S 0.01031 -0.02485 -0.06007 -0.01623 0.03280 187 2S 0.00524 -0.01382 -0.10764 -0.03911 0.08450 188 23 H 1S 0.00882 -0.02025 0.01765 -0.01424 -0.07324 189 2S 0.00380 -0.00804 0.05785 -0.03366 -0.14386 161 162 163 164 165 161 3S 0.77285 162 3PX 0.03272 0.25208 163 3PY -0.13847 -0.03024 0.27437 164 3PZ 0.04000 -0.13869 -0.03243 0.33503 165 4XX -0.00368 -0.00773 -0.00194 0.00293 0.00095 166 4YY -0.01809 -0.00009 0.02561 -0.00292 -0.00023 167 4ZZ -0.00846 0.00338 -0.00311 -0.00489 0.00003 168 4XY 0.00511 0.01637 -0.00556 -0.00483 -0.00039 169 4XZ 0.00798 -0.00073 0.00127 -0.00454 0.00008 170 4YZ 0.00456 -0.00498 -0.00210 0.01868 0.00016 171 21 C 1S 0.02251 -0.00745 -0.03381 -0.00563 -0.00005 172 2S -0.05386 0.01694 0.07380 0.01239 -0.00053 173 2PX -0.02856 -0.04139 -0.09148 -0.01375 0.00976 174 2PY -0.03422 -0.05728 -0.13527 -0.06088 0.00190 175 2PZ -0.02218 -0.01462 -0.07919 -0.04184 -0.00019 176 3S -0.13590 0.01002 0.05883 -0.00443 0.00107 177 3PX 0.01467 0.00237 -0.03281 -0.02929 0.00301 178 3PY 0.00493 -0.02693 -0.01232 -0.03100 0.00032 179 3PZ 0.01642 -0.03264 -0.02879 0.02436 0.00068 180 4XX -0.00738 -0.01471 0.00189 0.00895 0.00085 181 4YY 0.02246 0.00792 -0.00238 0.00885 -0.00061 182 4ZZ -0.00805 0.00617 -0.00006 -0.01829 -0.00030 183 4XY 0.00838 -0.00545 0.01306 0.01080 0.00006 184 4XZ 0.00221 0.00156 0.00763 -0.00326 -0.00045 185 4YZ 0.00769 0.01063 0.01210 -0.00919 -0.00036 186 22 H 1S -0.04234 -0.04933 -0.00920 0.03360 0.00642 187 2S -0.01282 -0.07992 -0.02319 0.07522 0.00592 188 23 H 1S -0.04230 0.02176 -0.00876 -0.06277 -0.00170 189 2S -0.01943 0.05372 -0.02164 -0.10770 -0.00269 166 167 168 169 170 166 4YY 0.00288 167 4ZZ -0.00016 0.00071 168 4XY -0.00028 0.00027 0.00152 169 4XZ -0.00001 0.00008 -0.00008 0.00048 170 4YZ -0.00011 -0.00022 0.00005 -0.00026 0.00141 171 21 C 1S -0.00692 0.00035 -0.00330 -0.00132 -0.00332 172 2S 0.01271 -0.00088 0.00620 0.00186 0.00623 173 2PX -0.01186 0.00028 0.00236 0.00193 -0.00481 174 2PY -0.01028 0.00132 -0.00329 -0.00114 -0.00473 175 2PZ -0.01012 0.00821 -0.00384 0.00303 0.00268 176 3S 0.01017 0.00093 0.00478 0.00074 0.00450 177 3PX -0.00407 0.00003 0.00168 0.00153 -0.00257 178 3PY -0.00127 -0.00018 -0.00219 0.00025 -0.00233 179 3PZ -0.00379 0.00156 -0.00267 0.00126 0.00294 180 4XX 0.00011 -0.00047 -0.00074 -0.00003 0.00005 181 4YY -0.00027 -0.00041 0.00054 -0.00027 0.00052 182 4ZZ 0.00002 0.00077 0.00002 0.00034 -0.00072 183 4XY 0.00086 -0.00035 -0.00039 0.00016 0.00064 184 4XZ 0.00094 -0.00023 -0.00021 -0.00001 -0.00023 185 4YZ 0.00088 -0.00007 0.00048 0.00031 -0.00042 186 22 H 1S -0.00047 -0.00220 0.00197 0.00099 0.00007 187 2S -0.00329 -0.00256 -0.00153 0.00005 0.00097 188 23 H 1S 0.00010 0.00543 0.00048 0.00271 0.00172 189 2S -0.00215 0.00591 0.00123 0.00230 -0.00268 171 172 173 174 175 171 21 C 1S 2.05023 172 2S -0.06648 0.34655 173 2PX -0.01631 0.02965 0.41477 174 2PY 0.00001 -0.00001 -0.00001 0.28590 175 2PZ -0.01500 0.02730 -0.04767 -0.00006 0.42967 176 3S -0.15430 0.26711 0.04510 -0.00003 0.04945 177 3PX -0.01015 0.02410 0.14635 -0.00001 -0.00509 178 3PY 0.00001 -0.00001 -0.00001 0.07634 -0.00003 179 3PZ -0.01131 0.02315 -0.00595 -0.00003 0.14560 180 4XX -0.01762 0.00004 0.02004 -0.00001 -0.01310 181 4YY -0.01281 -0.01105 -0.01678 0.00003 -0.01465 182 4ZZ -0.01807 0.00086 -0.00645 -0.00002 0.02471 183 4XY 0.00000 0.00000 0.00000 -0.02129 0.00000 184 4XZ 0.00144 -0.00315 -0.01659 -0.00001 -0.00821 185 4YZ 0.00000 -0.00001 -0.00001 -0.01824 -0.00003 186 22 H 1S -0.06067 0.12620 0.26219 -0.00001 -0.09470 187 2S -0.01209 0.03469 0.21220 0.00000 -0.09293 188 23 H 1S -0.06158 0.12817 -0.05373 -0.00011 0.27247 189 2S -0.01161 0.03517 -0.05660 -0.00009 0.22082 176 177 178 179 180 176 3S 0.24012 177 3PX 0.02219 0.06032 178 3PY -0.00001 -0.00001 0.02915 179 3PZ 0.02105 -0.00047 -0.00001 0.06328 180 4XX 0.00142 0.00471 0.00000 -0.00097 0.00296 181 4YY -0.01308 -0.00613 0.00001 -0.00458 -0.00099 182 4ZZ 0.00438 0.00034 0.00000 0.00449 -0.00153 183 4XY 0.00000 0.00000 -0.00434 0.00000 0.00000 184 4XZ -0.00468 -0.00526 0.00000 -0.00362 -0.00049 185 4YZ -0.00001 0.00000 -0.00323 -0.00001 0.00000 186 22 H 1S 0.10663 0.08851 -0.00001 -0.01257 0.01827 187 2S 0.02615 0.06001 -0.00001 -0.00539 0.01931 188 23 H 1S 0.11824 -0.00190 -0.00004 0.08528 -0.01171 189 2S 0.03948 -0.00147 -0.00002 0.05038 -0.01459 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00132 0.00318 183 4XY 0.00000 0.00000 0.00247 184 4XZ 0.00070 0.00014 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00091 0.00000 0.00240 186 22 H 1S -0.01177 -0.01031 0.00000 -0.00961 0.00000 187 2S -0.00675 -0.01396 0.00000 -0.00799 0.00001 188 23 H 1S -0.01247 0.02016 0.00000 -0.00351 -0.00002 189 2S -0.00840 0.02148 0.00000 -0.00099 -0.00001 186 187 188 189 186 22 H 1S 0.22324 187 2S 0.17382 0.16798 188 23 H 1S -0.04515 -0.08156 0.22307 189 2S -0.08008 -0.10413 0.17403 0.17392 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05295 2 2S -0.01349 0.32502 3 2PX 0.00000 0.00000 0.36339 4 2PY 0.00000 0.00000 0.00000 0.41333 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39764 6 3S -0.02978 0.19850 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12723 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07743 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07063 10 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00217 0.00000 0.00000 0.00000 12 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00058 -0.00017 -0.00061 -0.00214 17 2S -0.00054 0.01165 0.00256 0.00937 0.03103 18 2PX -0.00019 0.00306 0.00941 0.00141 0.01352 19 2PY -0.00063 0.00911 0.00032 -0.00046 0.02416 20 2PZ -0.00203 0.03059 0.01712 0.02536 0.03250 21 3S -0.00062 0.01317 0.00072 0.00611 0.03380 22 3PX -0.00001 0.00051 0.02021 0.00050 0.00594 23 3PY -0.00059 0.00697 -0.00090 -0.00052 0.01045 24 3PZ -0.00147 0.01742 0.00899 0.01135 0.00299 25 4XX 0.00001 -0.00053 0.00006 -0.00018 -0.00082 26 4YY 0.00002 -0.00043 -0.00002 -0.00022 -0.00034 27 4ZZ -0.00013 0.00174 0.00080 0.00178 -0.00095 28 4XY -0.00001 0.00016 0.00019 0.00000 0.00046 29 4XZ -0.00004 0.00036 0.00088 0.00026 0.00041 30 4YZ -0.00012 0.00130 0.00045 -0.00003 0.00165 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00003 -0.00031 -0.00004 33 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 34 2PY 0.00000 -0.00025 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00015 -0.00004 -0.00035 -0.00004 36 3S 0.00005 -0.00119 -0.00027 -0.00173 -0.00161 37 3PX 0.00001 -0.00012 -0.00093 -0.00048 -0.00027 38 3PY 0.00007 -0.00138 -0.00029 0.00050 -0.00025 39 3PZ 0.00006 -0.00129 -0.00060 -0.00215 -0.00014 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00001 -0.00002 -0.00001 43 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 46 4 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 47 2S -0.00047 0.00944 0.00000 0.03986 0.00000 48 2PX 0.00000 0.00000 0.01700 0.00000 0.00000 49 2PY -0.00258 0.03986 0.00000 0.09660 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00487 51 3S -0.00031 0.01124 0.00000 0.03185 0.00000 52 3PX 0.00000 0.00000 0.02857 0.00000 0.00000 53 3PY -0.00164 0.02304 0.00000 0.01794 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01310 55 4XX 0.00000 -0.00038 0.00000 -0.00085 0.00000 56 4YY -0.00025 0.00350 0.00000 0.00213 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00132 0.00000 58 4XY 0.00000 0.00000 0.00210 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 61 5 H 1S -0.00202 0.03149 0.01811 0.02482 0.05556 62 2S -0.00127 0.01258 0.01203 0.01574 0.03693 63 6 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 64 2S 0.00019 -0.00256 -0.00052 -0.00814 -0.00191 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 67 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 70 3S 0.00001 0.00020 -0.00047 0.00000 0.00027 71 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00205 72 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 73 3PZ 0.00007 -0.00059 -0.00077 0.00000 -0.00030 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00007 -0.00008 0.00001 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 87 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 88 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 89 3PY 0.00000 -0.00018 0.00040 0.00006 -0.00004 90 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00002 0.00001 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00051 0.00003 101 12 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 102 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 107 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 108 3S 0.00002 -0.00042 -0.00039 -0.00030 -0.00020 109 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 110 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00087 111 3PZ 0.00001 -0.00017 -0.00020 -0.00030 0.00004 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 124 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 127 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 128 3PX 0.00006 -0.00109 0.00014 0.00003 -0.00344 129 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 130 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00190 131 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00013 0.00022 0.00002 0.00019 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00004 -0.00014 0.00000 -0.00011 147 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 148 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 149 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 163 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 164 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00024 0.00000 -0.00002 177 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 6 7 8 9 10 6 3S 0.24263 7 3PX 0.00000 0.15165 8 3PY 0.00000 0.00000 0.05597 9 3PZ 0.00000 0.00000 0.00000 0.06051 10 4XX -0.00517 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 12 4ZZ -0.00035 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00077 0.00021 -0.00044 -0.00036 0.00001 17 2S 0.00450 -0.00032 0.00422 0.01359 -0.00032 18 2PX 0.00095 0.01836 0.00039 0.00486 0.00005 19 2PY 0.01001 -0.00098 0.00110 0.00775 -0.00016 20 2PZ 0.01355 0.00730 0.01386 0.00066 -0.00054 21 3S -0.01642 -0.00311 0.00208 0.01381 -0.00084 22 3PX 0.00010 0.03463 -0.00070 0.00466 -0.00020 23 3PY 0.00379 -0.00163 0.00153 0.00395 -0.00029 24 3PZ 0.00295 0.00639 0.01037 0.00039 0.00007 25 4XX -0.00034 -0.00035 -0.00047 0.00005 0.00001 26 4YY -0.00140 -0.00001 -0.00040 -0.00031 0.00000 27 4ZZ 0.00251 0.00079 0.00099 -0.00082 -0.00002 28 4XY 0.00005 0.00019 -0.00001 0.00007 0.00000 29 4XZ 0.00010 0.00087 0.00000 0.00004 0.00000 30 4YZ 0.00034 0.00004 0.00000 0.00004 -0.00004 31 3 C 1S -0.00003 0.00000 0.00009 -0.00010 0.00000 32 2S -0.00089 -0.00018 -0.00204 0.00057 0.00000 33 2PX 0.00005 -0.00114 -0.00027 -0.00014 0.00000 34 2PY -0.00509 0.00001 -0.00538 0.00032 0.00000 35 2PZ 0.00134 0.00000 0.00097 0.00043 0.00000 36 3S -0.00104 0.00000 -0.00371 -0.00096 0.00003 37 3PX -0.00067 -0.00432 -0.00149 -0.00068 0.00002 38 3PY -0.00700 -0.00010 -0.00236 0.00047 0.00000 39 3PZ 0.00341 -0.00091 0.00226 -0.00075 -0.00002 40 4XX -0.00009 -0.00001 -0.00019 -0.00003 0.00000 41 4YY 0.00043 -0.00002 0.00069 0.00000 0.00000 42 4ZZ -0.00010 0.00007 -0.00016 -0.00004 0.00000 43 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 44 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 45 4YZ 0.00014 0.00001 0.00018 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00164 0.00000 0.00000 47 2S 0.01123 0.00000 0.02304 0.00000 -0.00038 48 2PX 0.00000 0.02856 0.00000 0.00000 0.00000 49 2PY 0.03185 0.00000 0.01794 0.00000 -0.00085 50 2PZ 0.00000 0.00000 0.00000 0.01310 0.00000 51 3S -0.00469 0.00000 0.01201 0.00000 -0.00089 52 3PX 0.00000 0.05007 0.00000 0.00000 0.00000 53 3PY 0.01201 0.00000 0.00204 0.00000 -0.00071 54 3PZ 0.00000 0.00000 0.00000 0.01631 0.00000 55 4XX -0.00089 0.00000 -0.00071 0.00000 0.00002 56 4YY 0.00372 0.00000 0.00108 0.00000 -0.00006 57 4ZZ -0.00191 0.00000 -0.00198 0.00000 0.00001 58 4XY 0.00000 0.00132 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00045 0.00000 61 5 H 1S 0.04384 0.00878 0.01009 0.02195 -0.00033 62 2S 0.03818 0.00851 0.00799 0.01783 0.00038 63 6 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 64 2S -0.01671 -0.00041 -0.01357 0.00063 0.00011 65 7 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 66 2S -0.00009 -0.00061 0.00000 -0.00104 0.00000 67 2PX 0.00021 -0.00021 0.00000 -0.00061 0.00000 68 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 69 2PZ -0.00007 -0.00082 0.00000 -0.00147 0.00000 70 3S 0.00091 -0.00256 0.00000 -0.00279 -0.00001 71 3PX 0.00102 0.00031 0.00000 -0.00316 -0.00001 72 3PY 0.00000 0.00000 -0.00011 0.00000 0.00000 73 3PZ 0.00016 -0.00388 0.00000 -0.00336 -0.00008 74 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 75 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 76 4ZZ 0.00011 0.00017 0.00000 0.00030 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 80 8 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 81 2S 0.00037 -0.00054 0.00033 0.00004 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 83 2S -0.00001 -0.00032 -0.00004 -0.00034 0.00000 84 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 85 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 86 2PZ -0.00032 -0.00159 -0.00061 -0.00158 0.00000 87 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 88 3PX -0.00086 0.00035 -0.00127 -0.00404 0.00000 89 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 90 3PZ -0.00140 -0.00578 -0.00167 -0.00532 0.00001 91 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 92 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 93 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 97 10 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 98 2S 0.00020 0.00026 0.00032 0.00051 0.00000 99 11 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 100 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 101 12 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 102 2S -0.01258 0.00033 -0.00268 -0.00479 -0.00002 103 13 C 1S 0.00002 0.00002 0.00001 0.00000 0.00000 104 2S -0.00039 -0.00043 -0.00016 -0.00004 0.00000 105 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 106 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 107 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 108 3S -0.00439 -0.00237 -0.00184 -0.00023 0.00003 109 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 110 3PY -0.00133 0.00214 -0.00002 -0.00241 0.00000 111 3PZ -0.00199 -0.00092 -0.00161 0.00010 0.00001 112 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 113 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 114 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 115 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 116 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 117 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 118 14 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 119 2S 0.00028 0.00003 0.00029 0.00014 0.00000 120 15 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 121 2S 0.00065 0.00192 -0.00035 -0.00010 0.00000 122 16 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 123 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 124 2PX 0.00035 0.00045 -0.00005 0.00016 0.00000 125 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 126 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 127 3S 0.00222 -0.00921 -0.00015 0.00283 0.00008 128 3PX 0.00147 0.00060 -0.00004 -0.00115 0.00007 129 3PY 0.00006 0.00013 0.00100 -0.00005 0.00000 130 3PZ -0.00184 -0.00171 -0.00018 -0.00104 0.00019 131 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 132 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 133 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 136 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 137 17 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 138 2S 0.00094 0.00158 0.00035 0.00037 0.00000 139 18 H 1S -0.00016 -0.00087 -0.00001 -0.00002 0.00000 140 2S -0.00131 -0.00288 0.00000 -0.00055 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 142 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 143 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 144 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 145 2PZ 0.00029 0.00009 -0.00003 0.00031 0.00000 146 3S -0.00057 -0.00076 0.00000 -0.00062 0.00000 147 3PX 0.00160 -0.00068 -0.00007 0.00121 0.00003 148 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 149 3PZ 0.00200 0.00100 -0.00014 0.00138 0.00002 150 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 152 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 155 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 158 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 159 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 161 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 162 3PX 0.00011 0.00073 0.00007 0.00048 0.00000 163 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 164 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 165 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 166 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00025 0.00000 -0.00003 0.00000 173 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 175 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 176 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 177 3PX 0.00017 0.00238 0.00009 0.00059 0.00001 178 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 179 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 180 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00004 0.00032 0.00001 0.00008 0.00000 188 23 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 189 2S -0.00180 0.00119 -0.00005 -0.00002 0.00001 11 12 13 14 15 11 4YY 0.00109 12 4ZZ -0.00017 0.00107 13 4XY 0.00000 0.00000 0.00080 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 16 2 C 1S 0.00001 -0.00010 -0.00002 -0.00003 -0.00013 17 2S -0.00043 0.00151 0.00018 0.00035 0.00136 18 2PX -0.00007 0.00067 0.00022 0.00073 0.00045 19 2PY -0.00024 0.00179 0.00000 0.00036 -0.00002 20 2PZ -0.00065 -0.00083 0.00048 0.00039 0.00154 21 3S -0.00069 0.00222 0.00007 0.00003 0.00071 22 3PX -0.00021 0.00072 0.00025 0.00050 0.00006 23 3PY -0.00055 0.00085 0.00001 0.00001 0.00004 24 3PZ -0.00034 -0.00109 0.00014 0.00004 0.00008 25 4XX -0.00001 0.00002 0.00000 0.00000 -0.00006 26 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00001 27 4ZZ -0.00009 0.00002 -0.00003 0.00005 -0.00007 28 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 29 4XZ -0.00003 0.00003 -0.00002 -0.00003 -0.00004 30 4YZ 0.00000 -0.00008 0.00000 0.00000 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 34 2PY 0.00006 -0.00001 0.00000 0.00000 0.00008 35 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 36 3S 0.00012 0.00002 0.00000 0.00001 0.00022 37 3PX 0.00004 -0.00004 0.00016 -0.00003 0.00004 38 3PY 0.00017 0.00005 -0.00001 0.00000 0.00021 39 3PZ -0.00004 0.00011 0.00008 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00025 0.00000 0.00000 0.00000 0.00000 47 2S 0.00350 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00210 0.00000 0.00000 49 2PY 0.00213 -0.00132 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00372 -0.00191 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00132 0.00000 0.00000 53 3PY 0.00108 -0.00198 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00008 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00024 61 5 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 62 2S -0.00119 0.00217 0.00018 0.00026 0.00060 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00016 0.00015 0.00009 0.00000 0.00028 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00002 0.00000 0.00002 0.00000 70 3S -0.00004 0.00011 0.00000 0.00002 0.00000 71 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 73 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 88 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 90 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 102 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 109 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 110 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 111 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 127 3S -0.00012 0.00015 0.00000 0.00009 0.00000 128 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 130 3PZ -0.00010 0.00009 0.00000 0.00014 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05517 17 2S -0.01302 0.32316 18 2PX 0.00000 0.00000 0.35991 19 2PY 0.00000 0.00000 0.00000 0.40873 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.38743 21 3S -0.03768 0.23764 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.10674 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07894 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.10152 25 4XX -0.00096 -0.00810 0.00000 0.00000 0.00000 26 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 27 4ZZ -0.00105 -0.00567 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00008 -0.00086 0.00000 -0.00126 0.00000 37 3PX 0.00000 0.00000 -0.00147 0.00000 0.00000 38 3PY 0.00012 -0.00069 0.00000 0.00101 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00097 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00010 -0.00001 -0.00025 -0.00015 48 2PX 0.00000 -0.00003 -0.00004 -0.00002 -0.00004 49 2PY 0.00000 -0.00031 -0.00001 -0.00052 -0.00035 50 2PZ 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 51 3S -0.00003 -0.00089 0.00005 -0.00509 0.00134 52 3PX 0.00000 -0.00018 -0.00114 0.00001 0.00000 53 3PY 0.00009 -0.00205 -0.00027 -0.00537 0.00097 54 3PZ -0.00010 0.00057 -0.00015 0.00032 0.00043 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00002 57 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00001 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 62 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 0.00001 0.00019 0.00033 65 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 66 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 67 2PX 0.00000 0.00016 0.00304 0.00065 0.00207 68 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 69 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 70 3S 0.00020 0.00029 0.00461 0.00173 0.00043 71 3PX 0.00012 -0.00169 0.00512 0.00186 0.00771 72 3PY 0.00002 -0.00074 0.00208 0.00040 0.00164 73 3PZ 0.00000 0.00158 0.00947 0.00127 0.00119 74 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 75 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 76 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 77 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 78 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 79 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 80 8 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 81 2S 0.00006 -0.00093 -0.00198 0.00002 -0.00350 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 84 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 85 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 86 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 87 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 88 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00047 89 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 90 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00002 0.00005 0.00006 0.00009 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00196 0.03100 0.00193 0.09569 0.00083 102 2S -0.00122 0.01284 0.00094 0.06306 0.00008 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 105 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 106 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 107 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 108 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 109 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 110 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 111 3PZ 0.00000 -0.00024 -0.00008 -0.00037 0.00008 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00001 0.00016 0.00016 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00021 0.00011 0.00000 122 16 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 123 2S -0.00021 0.00526 0.01250 0.00421 0.00915 124 2PX -0.00081 0.01638 0.01540 0.00963 0.02104 125 2PY -0.00019 0.00388 0.00936 -0.00062 0.00449 126 2PZ -0.00047 0.00908 0.01927 0.00520 0.00373 127 3S 0.00046 0.00527 0.01420 0.01000 0.01300 128 3PX -0.00074 0.01273 0.00184 0.00589 0.01210 129 3PY -0.00021 0.00169 0.00641 0.00054 0.00234 130 3PZ -0.00038 0.00715 0.01299 0.00306 -0.00201 131 4XX -0.00002 0.00048 -0.00069 0.00047 0.00111 132 4YY 0.00000 -0.00018 -0.00020 -0.00006 -0.00014 133 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 134 4XY -0.00003 0.00056 0.00041 0.00004 0.00063 135 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 136 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 137 17 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 138 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00793 139 18 H 1S 0.00000 -0.00019 -0.00044 -0.00001 -0.00004 140 2S 0.00017 -0.00331 -0.00769 -0.00007 -0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 147 3PX 0.00001 -0.00045 -0.00250 -0.00005 -0.00023 148 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 149 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00003 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 21 22 23 24 25 21 3S 0.31797 22 3PX 0.00000 0.11482 23 3PY 0.00000 0.00000 0.06071 24 3PZ 0.00000 0.00000 0.00000 0.10184 25 4XX -0.00572 0.00000 0.00000 0.00000 0.00135 26 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 27 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00005 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00008 0.00000 0.00012 0.00000 0.00000 32 2S -0.00085 0.00000 -0.00069 0.00000 0.00000 33 2PX 0.00000 -0.00147 0.00000 0.00000 0.00000 34 2PY -0.00126 0.00000 0.00101 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 36 3S -0.00482 0.00000 -0.00172 0.00000 0.00000 37 3PX 0.00000 -0.00731 0.00000 0.00000 0.00000 38 3PY -0.00173 0.00000 0.00472 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 -0.00401 0.00000 40 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00002 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00001 0.00006 0.00006 0.00000 47 2S -0.00118 -0.00012 -0.00137 -0.00129 0.00000 48 2PX -0.00027 -0.00092 -0.00029 -0.00060 0.00000 49 2PY -0.00173 -0.00048 0.00050 -0.00215 0.00000 50 2PZ -0.00161 -0.00027 -0.00025 -0.00015 0.00000 51 3S -0.00103 -0.00068 -0.00699 0.00340 -0.00009 52 3PX 0.00001 -0.00431 -0.00010 -0.00091 -0.00001 53 3PY -0.00372 -0.00149 -0.00236 0.00226 -0.00019 54 3PZ -0.00096 -0.00069 0.00047 -0.00074 -0.00003 55 4XX 0.00003 0.00002 0.00000 -0.00002 0.00000 56 4YY 0.00012 0.00004 0.00017 -0.00004 0.00000 57 4ZZ 0.00002 -0.00004 0.00005 0.00011 0.00000 58 4XY 0.00000 0.00016 -0.00001 0.00008 0.00000 59 4XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00004 0.00021 0.00003 0.00000 61 5 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 62 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 63 6 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 64 2S 0.00160 0.00002 0.00097 0.00235 0.00000 65 7 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 66 2S -0.00042 0.00023 0.00050 0.00164 0.00004 67 2PX 0.00079 0.00634 0.00133 0.00765 0.00007 68 2PY -0.00006 0.00100 -0.00007 0.00146 0.00004 69 2PZ 0.00331 0.00876 0.00159 0.00193 0.00012 70 3S 0.00511 0.00668 0.00275 0.00512 0.00023 71 3PX -0.00093 0.00518 0.00187 0.01335 0.00045 72 3PY -0.00038 0.00356 -0.00003 0.00296 0.00016 73 3PZ 0.00746 0.01397 0.00240 -0.00060 0.00034 74 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 75 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 76 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 77 4XY 0.00001 0.00005 0.00005 0.00007 0.00000 78 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 79 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 80 8 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 81 2S -0.00765 -0.00799 0.00015 -0.00893 -0.00008 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 84 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 85 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 86 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 87 3S -0.00177 -0.00094 -0.00113 -0.00043 -0.00001 88 3PX 0.00010 -0.00059 0.00097 -0.00094 -0.00002 89 3PY -0.00123 0.00116 -0.00044 -0.00006 0.00002 90 3PZ -0.00073 -0.00159 0.00065 -0.00004 0.00002 91 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 93 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 94 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 95 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 96 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 97 10 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 98 2S 0.00026 0.00073 0.00006 0.00092 0.00000 99 11 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 100 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 101 12 H 1S 0.04283 0.00022 0.04404 0.00059 -0.00105 102 2S 0.02130 -0.00060 0.04340 -0.00034 -0.00217 103 13 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 104 2S -0.00030 -0.00026 -0.00097 -0.00047 0.00000 105 2PX 0.00034 -0.00005 0.00142 -0.00069 0.00000 106 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 107 2PZ -0.00024 -0.00020 0.00046 0.00006 0.00000 108 3S -0.00179 0.00240 -0.00730 -0.00370 -0.00008 109 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 110 3PY -0.00437 -0.00073 -0.00396 -0.00205 -0.00019 111 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 112 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 113 4YY 0.00003 -0.00011 0.00005 0.00003 0.00000 114 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 115 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 116 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 117 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 118 14 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 119 2S 0.00061 -0.00020 -0.00002 0.00116 0.00001 120 15 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 121 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 122 16 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 123 2S 0.00388 0.00557 0.00301 0.00453 0.00072 124 2PX 0.01297 0.00131 0.00127 0.00978 -0.00076 125 2PY 0.00264 0.00523 -0.00129 0.00241 0.00054 126 2PZ 0.01103 0.00697 0.00177 -0.00164 0.00115 127 3S -0.00919 0.00005 0.00605 0.00746 0.00186 128 3PX 0.00556 -0.00475 0.00059 0.00672 -0.00063 129 3PY -0.00043 0.00523 -0.00005 0.00065 0.00051 130 3PZ 0.00618 0.00738 0.00054 -0.00174 0.00099 131 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 132 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 133 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 134 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 135 4XZ 0.00049 0.00004 0.00004 -0.00001 -0.00007 136 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 137 17 H 1S -0.00292 0.00038 -0.00004 -0.00296 -0.00001 138 2S -0.01233 0.00418 -0.00036 -0.01456 -0.00037 139 18 H 1S -0.00058 -0.00513 0.00029 -0.00014 0.00014 140 2S 0.00030 -0.01844 0.00080 0.00093 0.00097 141 19 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 142 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 143 2PX -0.00087 -0.00198 -0.00011 -0.00039 0.00000 144 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 145 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 146 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 147 3PX -0.00682 -0.01004 -0.00059 -0.00203 0.00012 148 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 149 3PZ -0.00190 -0.00201 -0.00017 0.00198 0.00002 150 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 151 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 152 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 153 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 154 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 155 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 158 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 162 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 163 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 164 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 173 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 177 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 178 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 179 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 188 23 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 189 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 26 27 28 29 30 26 4YY 0.00180 27 4ZZ -0.00025 0.00133 28 4XY 0.00000 0.00000 0.00048 29 4XZ 0.00000 0.00000 0.00000 0.00093 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 38 3PY -0.00002 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00001 0.00000 0.00010 50 2PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 51 3S 0.00043 -0.00010 0.00001 -0.00002 0.00014 52 3PX -0.00002 0.00007 0.00003 0.00011 0.00001 53 3PY 0.00069 -0.00016 0.00000 -0.00001 0.00018 54 3PZ 0.00000 -0.00004 0.00002 0.00001 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 62 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S -0.00001 0.00001 0.00001 0.00008 0.00001 67 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 68 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 69 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 70 3S -0.00026 0.00013 0.00005 0.00025 0.00002 71 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 72 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 73 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 74 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 79 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 81 2S -0.00004 0.00022 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00004 0.00001 0.00000 0.00002 0.00001 88 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 89 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 90 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 102 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 109 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 110 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 111 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 123 2S -0.00027 -0.00002 0.00046 0.00104 0.00035 124 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 125 2PY -0.00005 0.00016 0.00005 0.00056 0.00002 126 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 127 3S -0.00154 0.00016 0.00023 0.00071 0.00022 128 3PX -0.00070 0.00061 0.00002 0.00003 0.00019 129 3PY -0.00035 0.00007 0.00011 0.00017 0.00003 130 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 131 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 132 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 133 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 134 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 135 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 136 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 137 17 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 138 2S -0.00014 0.00094 -0.00001 0.00003 -0.00002 139 18 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 140 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05517 32 2S -0.01302 0.32317 33 2PX 0.00000 0.00000 0.35997 34 2PY 0.00000 0.00000 0.00000 0.40872 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.38739 36 3S -0.03767 0.23763 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.10670 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07895 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.10155 40 4XX -0.00096 -0.00809 0.00000 0.00000 0.00000 41 4YY -0.00144 0.00102 0.00000 0.00000 0.00000 42 4ZZ -0.00105 -0.00568 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00054 -0.00019 -0.00063 -0.00203 47 2S -0.00058 0.01166 0.00306 0.00913 0.03058 48 2PX -0.00017 0.00256 0.00940 0.00032 0.01712 49 2PY -0.00061 0.00939 0.00141 -0.00045 0.02539 50 2PZ -0.00214 0.03102 0.01353 0.02419 0.03244 51 3S 0.00077 0.00450 0.00095 0.01002 0.01354 52 3PX 0.00021 -0.00032 0.01835 -0.00099 0.00730 53 3PY -0.00044 0.00423 0.00039 0.00110 0.01387 54 3PZ -0.00036 0.01359 0.00486 0.00776 0.00066 55 4XX 0.00001 -0.00032 0.00005 -0.00016 -0.00054 56 4YY 0.00001 -0.00043 -0.00006 -0.00024 -0.00065 57 4ZZ -0.00010 0.00150 0.00067 0.00179 -0.00083 58 4XY -0.00002 0.00018 0.00022 0.00000 0.00048 59 4XZ -0.00003 0.00035 0.00073 0.00036 0.00039 60 4YZ -0.00013 0.00136 0.00045 -0.00002 0.00154 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 0.00001 0.00019 0.00033 63 6 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00061 64 2S 0.00025 -0.00358 -0.00147 0.00000 -0.00933 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 67 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 68 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 69 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 70 3S 0.00000 -0.00045 -0.00015 -0.00095 0.00006 71 3PX 0.00001 -0.00034 -0.00004 -0.00022 -0.00046 72 3PY 0.00000 -0.00026 0.00007 -0.00062 0.00039 73 3PZ 0.00001 -0.00050 -0.00014 -0.00021 0.00004 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00002 0.00005 0.00006 0.00009 82 9 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 83 2S 0.00000 -0.00021 0.00045 0.00007 0.00024 84 2PX 0.00000 0.00016 0.00303 0.00065 0.00207 85 2PY 0.00000 -0.00003 0.00045 -0.00002 0.00019 86 2PZ 0.00000 0.00026 0.00288 0.00038 0.00123 87 3S 0.00019 0.00029 0.00460 0.00173 0.00043 88 3PX 0.00012 -0.00169 0.00511 0.00186 0.00771 89 3PY 0.00002 -0.00074 0.00207 0.00040 0.00164 90 3PZ 0.00000 0.00158 0.00947 0.00127 0.00120 91 4XX 0.00000 0.00006 0.00009 0.00004 0.00017 92 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 93 4ZZ 0.00000 0.00000 -0.00001 0.00001 -0.00003 94 4XY 0.00000 0.00002 0.00004 0.00000 0.00004 95 4XZ 0.00000 0.00008 0.00023 0.00005 0.00010 96 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 97 10 H 1S 0.00000 -0.00004 -0.00006 0.00000 -0.00013 98 2S 0.00006 -0.00093 -0.00197 0.00002 -0.00350 99 11 H 1S -0.00196 0.03101 0.00195 0.09568 0.00083 100 2S -0.00122 0.01284 0.00095 0.06305 0.00008 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 104 2S -0.00021 0.00526 0.01252 0.00420 0.00914 105 2PX -0.00081 0.01640 0.01546 0.00963 0.02105 106 2PY -0.00019 0.00387 0.00935 -0.00062 0.00448 107 2PZ -0.00047 0.00907 0.01928 0.00518 0.00371 108 3S 0.00046 0.00527 0.01424 0.00998 0.01298 109 3PX -0.00074 0.01275 0.00186 0.00589 0.01210 110 3PY -0.00021 0.00169 0.00640 0.00055 0.00233 111 3PZ -0.00038 0.00713 0.01299 0.00305 -0.00201 112 4XX -0.00002 0.00048 -0.00069 0.00047 0.00112 113 4YY 0.00000 -0.00018 -0.00021 -0.00006 -0.00014 114 4ZZ 0.00000 0.00007 0.00064 0.00011 -0.00046 115 4XY -0.00003 0.00055 0.00041 0.00004 0.00063 116 4XZ -0.00007 0.00116 0.00081 0.00061 0.00008 117 4YZ -0.00002 0.00032 0.00063 0.00002 0.00008 118 14 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 119 2S 0.00017 -0.00242 -0.00014 -0.00011 -0.00792 120 15 H 1S 0.00000 -0.00019 -0.00045 -0.00001 -0.00004 121 2S 0.00017 -0.00331 -0.00770 -0.00007 -0.00014 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 124 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 125 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 126 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 127 3S -0.00002 -0.00048 0.00041 -0.00370 -0.00071 128 3PX -0.00001 -0.00032 -0.00005 -0.00011 -0.00030 129 3PY 0.00009 -0.00232 -0.00098 -0.00471 -0.00077 130 3PZ 0.00000 -0.00025 -0.00008 -0.00037 0.00008 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00001 0.00016 0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00021 0.00011 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00003 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00000 -0.00011 -0.00058 0.00000 -0.00001 162 3PX 0.00001 -0.00045 -0.00250 -0.00005 -0.00023 163 3PY 0.00000 0.00000 0.00000 -0.00002 0.00000 164 3PZ 0.00000 -0.00006 -0.00049 -0.00001 0.00011 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00003 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00001 0.00007 0.00001 -0.00002 36 37 38 39 40 36 3S 0.31792 37 3PX 0.00000 0.11475 38 3PY 0.00000 0.00000 0.06073 39 3PZ 0.00000 0.00000 0.00000 0.10192 40 4XX -0.00571 0.00000 0.00000 0.00000 0.00135 41 4YY 0.00250 0.00000 0.00000 0.00000 -0.00016 42 4ZZ -0.00549 0.00000 0.00000 0.00000 0.00005 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00062 -0.00001 -0.00059 -0.00147 0.00001 47 2S 0.01317 0.00051 0.00697 0.01742 -0.00053 48 2PX 0.00072 0.02020 -0.00091 0.00899 0.00006 49 2PY 0.00612 0.00050 -0.00052 0.01136 -0.00018 50 2PZ 0.03379 0.00594 0.01046 0.00298 -0.00082 51 3S -0.01642 0.00011 0.00380 0.00294 -0.00034 52 3PX -0.00312 0.03462 -0.00164 0.00639 -0.00035 53 3PY 0.00209 -0.00070 0.00153 0.01038 -0.00047 54 3PZ 0.01383 0.00466 0.00396 0.00040 0.00005 55 4XX -0.00084 -0.00020 -0.00029 0.00007 0.00001 56 4YY -0.00069 -0.00021 -0.00055 -0.00034 -0.00001 57 4ZZ 0.00222 0.00072 0.00085 -0.00109 0.00002 58 4XY 0.00007 0.00025 0.00001 0.00014 0.00000 59 4XZ 0.00003 0.00050 0.00001 0.00004 0.00000 60 4YZ 0.00071 0.00006 0.00004 0.00008 -0.00006 61 5 H 1S 0.00010 0.00001 0.00005 0.00019 0.00000 62 2S 0.00160 0.00002 0.00097 0.00234 0.00000 63 6 H 1S -0.00361 0.00018 -0.00007 -0.00367 0.00001 64 2S -0.01395 0.00008 -0.00017 -0.01490 0.00036 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S -0.00013 -0.00028 -0.00014 -0.00025 0.00000 67 2PX 0.00010 -0.00023 0.00046 -0.00002 0.00000 68 2PY -0.00016 -0.00060 0.00003 -0.00070 0.00000 69 2PZ -0.00011 -0.00058 0.00025 0.00000 0.00000 70 3S -0.00177 -0.00094 -0.00113 -0.00043 -0.00001 71 3PX 0.00011 -0.00059 0.00097 -0.00093 -0.00002 72 3PY -0.00123 0.00116 -0.00044 -0.00007 0.00002 73 3PZ -0.00072 -0.00159 0.00065 -0.00004 0.00001 74 4XX 0.00000 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00002 0.00002 0.00001 0.00001 0.00000 76 4ZZ -0.00001 0.00000 -0.00003 -0.00001 0.00000 77 4XY 0.00001 0.00005 0.00003 0.00006 0.00000 78 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 79 4YZ 0.00003 0.00008 0.00003 0.00002 0.00000 80 8 H 1S 0.00001 0.00004 0.00000 0.00004 0.00000 81 2S 0.00026 0.00073 0.00006 0.00092 0.00000 82 9 C 1S 0.00009 0.00003 -0.00003 -0.00016 0.00000 83 2S -0.00042 0.00022 0.00049 0.00164 0.00004 84 2PX 0.00079 0.00632 0.00133 0.00765 0.00007 85 2PY -0.00006 0.00099 -0.00007 0.00146 0.00004 86 2PZ 0.00331 0.00876 0.00159 0.00194 0.00012 87 3S 0.00511 0.00666 0.00275 0.00513 0.00023 88 3PX -0.00093 0.00517 0.00187 0.01336 0.00045 89 3PY -0.00038 0.00356 -0.00003 0.00297 0.00016 90 3PZ 0.00746 0.01397 0.00240 -0.00059 0.00034 91 4XX 0.00083 0.00048 0.00027 0.00084 0.00000 92 4YY -0.00021 -0.00021 -0.00005 -0.00022 0.00000 93 4ZZ -0.00033 -0.00004 -0.00013 -0.00017 0.00000 94 4XY 0.00000 0.00005 0.00005 0.00007 0.00000 95 4XZ 0.00024 0.00033 0.00009 0.00010 0.00000 96 4YZ 0.00004 0.00011 0.00001 0.00000 0.00000 97 10 H 1S -0.00147 -0.00163 0.00004 -0.00098 0.00000 98 2S -0.00764 -0.00797 0.00015 -0.00894 -0.00008 99 11 H 1S 0.04284 0.00022 0.04404 0.00059 -0.00105 100 2S 0.02130 -0.00060 0.04339 -0.00035 -0.00217 101 12 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 102 2S 0.00024 0.00003 -0.00007 0.00002 0.00000 103 13 C 1S 0.00006 -0.00023 -0.00022 -0.00027 -0.00003 104 2S 0.00388 0.00559 0.00301 0.00452 0.00073 105 2PX 0.01299 0.00133 0.00127 0.00978 -0.00076 106 2PY 0.00263 0.00522 -0.00128 0.00241 0.00054 107 2PZ 0.01102 0.00697 0.00176 -0.00164 0.00115 108 3S -0.00921 0.00008 0.00604 0.00744 0.00186 109 3PX 0.00557 -0.00474 0.00058 0.00672 -0.00063 110 3PY -0.00043 0.00522 -0.00004 0.00065 0.00051 111 3PZ 0.00617 0.00737 0.00054 -0.00173 0.00099 112 4XX 0.00151 -0.00125 0.00055 0.00146 0.00007 113 4YY -0.00038 0.00007 -0.00037 -0.00036 -0.00004 114 4ZZ -0.00059 0.00141 -0.00011 -0.00086 -0.00008 115 4XY 0.00020 0.00003 0.00018 0.00016 -0.00004 116 4XZ 0.00049 0.00005 0.00004 -0.00001 -0.00007 117 4YZ 0.00017 0.00014 0.00008 0.00000 0.00002 118 14 H 1S -0.00292 0.00038 -0.00004 -0.00295 -0.00001 119 2S -0.01232 0.00417 -0.00036 -0.01454 -0.00037 120 15 H 1S -0.00058 -0.00514 0.00029 -0.00014 0.00014 121 2S 0.00029 -0.01847 0.00080 0.00094 0.00097 122 16 C 1S 0.00000 0.00001 0.00004 0.00003 0.00000 123 2S -0.00030 -0.00026 -0.00097 -0.00048 0.00000 124 2PX 0.00033 -0.00005 0.00142 -0.00069 0.00000 125 2PY -0.00118 -0.00111 -0.00106 -0.00081 -0.00001 126 2PZ -0.00024 -0.00020 0.00046 0.00005 0.00000 127 3S -0.00179 0.00240 -0.00729 -0.00372 -0.00008 128 3PX 0.00133 0.00054 0.00252 -0.00135 0.00000 129 3PY -0.00436 -0.00073 -0.00396 -0.00206 -0.00019 130 3PZ -0.00087 -0.00032 0.00013 0.00050 -0.00002 131 4XX -0.00003 0.00010 0.00000 -0.00003 0.00000 132 4YY 0.00002 -0.00011 0.00005 0.00003 0.00000 133 4ZZ 0.00002 -0.00006 -0.00003 0.00003 0.00000 134 4XY 0.00002 0.00001 0.00000 0.00006 0.00000 135 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 137 17 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 138 2S 0.00060 -0.00021 -0.00002 0.00116 0.00001 139 18 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 140 2S -0.00019 0.00192 -0.00029 0.00018 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 143 2PX -0.00001 0.00002 -0.00002 0.00000 0.00000 144 2PY -0.00001 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00009 0.00003 -0.00010 -0.00002 0.00000 147 3PX -0.00004 0.00025 -0.00023 0.00002 0.00000 148 3PY -0.00009 0.00008 0.00002 0.00001 0.00000 149 3PZ -0.00001 0.00003 -0.00006 0.00003 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00010 -0.00012 0.00004 -0.00009 0.00000 158 2PX -0.00087 -0.00197 -0.00011 -0.00039 0.00000 159 2PY -0.00003 0.00004 -0.00004 -0.00001 0.00000 160 2PZ -0.00029 -0.00035 -0.00004 0.00022 0.00000 161 3S -0.00076 -0.00178 0.00010 -0.00063 0.00000 162 3PX -0.00682 -0.01003 -0.00059 -0.00204 0.00012 163 3PY -0.00016 0.00021 -0.00032 -0.00006 0.00000 164 3PZ -0.00190 -0.00202 -0.00017 0.00198 0.00002 165 4XX -0.00001 0.00020 0.00000 0.00003 0.00000 166 4YY 0.00004 -0.00006 0.00000 0.00001 0.00000 167 4ZZ 0.00001 -0.00005 0.00000 0.00000 0.00000 168 4XY 0.00001 0.00002 -0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 -0.00001 0.00000 0.00000 173 2PX 0.00003 -0.00001 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 3S 0.00008 0.00008 -0.00003 0.00000 0.00000 177 3PX -0.00011 -0.00002 -0.00017 0.00000 0.00000 178 3PY -0.00008 0.00029 0.00000 0.00000 0.00000 179 3PZ 0.00001 0.00001 0.00000 0.00022 0.00000 180 4XX -0.00001 -0.00001 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00005 -0.00005 -0.00003 -0.00001 0.00000 188 23 H 1S 0.00002 0.00001 0.00002 -0.00001 0.00000 189 2S 0.00066 0.00050 0.00041 -0.00027 0.00000 41 42 43 44 45 41 4YY 0.00180 42 4ZZ -0.00025 0.00133 43 4XY 0.00000 0.00000 0.00048 44 4XZ 0.00000 0.00000 0.00000 0.00093 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 46 4 C 1S 0.00002 -0.00013 -0.00001 -0.00004 -0.00012 47 2S -0.00043 0.00173 0.00016 0.00036 0.00130 48 2PX -0.00002 0.00080 0.00019 0.00088 0.00045 49 2PY -0.00023 0.00179 0.00000 0.00026 -0.00003 50 2PZ -0.00034 -0.00096 0.00046 0.00041 0.00165 51 3S -0.00140 0.00251 0.00005 0.00010 0.00034 52 3PX -0.00001 0.00079 0.00019 0.00087 0.00004 53 3PY -0.00040 0.00099 -0.00001 0.00000 -0.00001 54 3PZ -0.00031 -0.00082 0.00007 0.00004 0.00004 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00009 0.00000 -0.00003 0.00000 57 4ZZ -0.00015 0.00002 0.00001 0.00003 -0.00008 58 4XY 0.00000 -0.00003 0.00000 -0.00002 0.00000 59 4XZ -0.00005 0.00005 0.00002 -0.00003 0.00000 60 4YZ 0.00001 -0.00007 0.00000 -0.00004 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 64 2S -0.00034 0.00042 0.00000 0.00011 -0.00003 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00004 0.00001 0.00000 0.00002 0.00001 71 3PX -0.00001 0.00007 0.00001 0.00004 0.00001 72 3PY 0.00005 -0.00006 0.00000 -0.00003 0.00001 73 3PZ -0.00001 0.00003 0.00001 0.00002 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00001 0.00001 0.00001 0.00008 0.00001 84 2PX -0.00003 0.00005 0.00004 0.00022 0.00004 85 2PY 0.00000 0.00002 0.00000 0.00006 0.00000 86 2PZ -0.00001 -0.00002 0.00004 0.00007 0.00002 87 3S -0.00026 0.00013 0.00005 0.00025 0.00002 88 3PX -0.00031 0.00028 0.00004 0.00028 0.00010 89 3PY 0.00000 -0.00003 0.00000 0.00010 -0.00002 90 3PZ -0.00010 -0.00001 0.00008 0.00009 0.00001 91 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00000 0.00001 0.00000 98 2S -0.00004 0.00022 0.00000 0.00006 0.00000 99 11 H 1S 0.00730 -0.00117 0.00024 0.00002 0.00010 100 2S 0.00665 -0.00264 0.00004 0.00001 0.00003 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 104 2S -0.00027 -0.00003 0.00046 0.00104 0.00035 105 2PX -0.00031 0.00022 0.00041 0.00065 0.00066 106 2PY -0.00005 0.00016 0.00005 0.00055 0.00002 107 2PZ -0.00020 -0.00049 0.00056 0.00004 0.00011 108 3S -0.00154 0.00015 0.00022 0.00071 0.00022 109 3PX -0.00071 0.00061 0.00002 0.00003 0.00019 110 3PY -0.00035 0.00007 0.00011 0.00016 0.00003 111 3PZ -0.00040 -0.00066 0.00014 0.00000 -0.00002 112 4XX -0.00003 -0.00009 -0.00002 0.00000 0.00000 113 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 114 4ZZ -0.00003 0.00003 -0.00002 0.00001 -0.00001 115 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 116 4XZ -0.00002 0.00000 0.00003 0.00002 0.00000 117 4YZ 0.00000 -0.00002 0.00000 -0.00001 0.00000 118 14 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 119 2S -0.00014 0.00094 -0.00001 0.00004 -0.00002 120 15 H 1S 0.00000 -0.00001 0.00000 0.00001 0.00000 121 2S -0.00013 -0.00020 -0.00003 -0.00004 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 0.00000 0.00004 0.00000 0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00029 -0.00008 0.00005 0.00001 0.00001 128 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 129 3PY 0.00058 -0.00009 0.00013 -0.00006 0.00005 130 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05295 47 2S -0.01349 0.32502 48 2PX 0.00000 0.00000 0.36340 49 2PY 0.00000 0.00000 0.00000 0.41334 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.39763 51 3S -0.02978 0.19851 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12721 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07744 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07064 55 4XX -0.00099 -0.00888 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00138 -0.00161 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 62 2S 0.00019 -0.00256 -0.00052 -0.00815 -0.00191 63 6 H 1S -0.00202 0.03148 0.01814 0.02478 0.05556 64 2S -0.00127 0.01258 0.01205 0.01571 0.03693 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00002 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00003 -0.00001 -0.00003 70 3S 0.00001 -0.00029 -0.00025 -0.00006 -0.00076 71 3PX 0.00000 -0.00001 -0.00021 -0.00025 -0.00064 72 3PY 0.00000 -0.00018 0.00041 0.00006 -0.00004 73 3PZ 0.00001 -0.00034 -0.00111 -0.00014 -0.00150 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00004 84 2PX 0.00000 -0.00002 -0.00001 0.00000 -0.00006 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00005 0.00000 0.00000 -0.00010 87 3S 0.00001 0.00019 -0.00047 0.00000 0.00027 88 3PX 0.00002 -0.00076 -0.00013 0.00000 -0.00204 89 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 90 3PZ 0.00007 -0.00059 -0.00077 0.00000 -0.00030 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00001 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00007 -0.00008 0.00001 0.00005 99 11 H 1S 0.00000 -0.00017 -0.00001 -0.00045 -0.00024 100 2S 0.00017 -0.00257 0.00006 -0.00632 -0.00279 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00051 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 105 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 108 3S 0.00004 -0.00066 -0.00255 0.00001 -0.00116 109 3PX 0.00006 -0.00109 0.00015 0.00003 -0.00344 110 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 111 3PZ 0.00010 -0.00166 -0.00039 -0.00001 -0.00189 112 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00001 0.00006 0.00000 0.00003 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00001 0.00002 0.00000 0.00003 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00013 0.00022 0.00002 0.00019 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00005 -0.00052 0.00001 0.00011 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 124 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 126 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 127 3S 0.00002 -0.00041 -0.00039 -0.00030 -0.00020 128 3PX 0.00001 -0.00020 -0.00009 -0.00046 0.00011 129 3PY 0.00001 -0.00024 0.00051 0.00007 -0.00086 130 3PZ 0.00001 -0.00018 -0.00020 -0.00030 0.00004 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00004 0.00000 0.00003 148 3PY 0.00000 0.00000 -0.00003 -0.00001 0.00000 149 3PZ 0.00000 0.00000 0.00006 0.00001 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00004 -0.00014 0.00000 -0.00011 162 3PX 0.00000 -0.00012 -0.00028 -0.00001 -0.00020 163 3PY 0.00000 0.00000 -0.00004 -0.00001 -0.00003 164 3PZ 0.00000 -0.00008 -0.00008 -0.00001 0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00025 0.00000 -0.00002 177 3PX 0.00000 -0.00003 0.00053 0.00002 0.00008 178 3PY 0.00000 0.00000 0.00004 0.00000 0.00000 179 3PZ 0.00000 -0.00002 -0.00026 0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00001 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00050 -0.00004 0.00000 51 52 53 54 55 51 3S 0.24265 52 3PX 0.00000 0.15161 53 3PY 0.00000 0.00000 0.05598 54 3PZ 0.00000 0.00000 0.00000 0.06050 55 4XX -0.00516 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00166 0.00000 0.00000 0.00000 0.00003 57 4ZZ -0.00035 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00419 0.00002 -0.00349 0.00027 0.00000 62 2S -0.01671 -0.00040 -0.01357 0.00062 0.00011 63 6 H 1S 0.04384 0.00880 0.01008 0.02195 -0.00032 64 2S 0.03818 0.00851 0.00798 0.01783 0.00038 65 7 C 1S 0.00000 0.00001 0.00000 0.00002 0.00000 66 2S -0.00001 -0.00032 -0.00004 -0.00034 0.00000 67 2PX -0.00016 -0.00020 -0.00025 -0.00100 0.00000 68 2PY -0.00012 0.00015 0.00002 0.00001 0.00000 69 2PZ -0.00032 -0.00159 -0.00061 -0.00158 0.00000 70 3S -0.00137 -0.00201 -0.00061 -0.00297 0.00001 71 3PX -0.00085 0.00035 -0.00127 -0.00405 0.00000 72 3PY -0.00060 0.00170 0.00008 0.00132 0.00000 73 3PZ -0.00139 -0.00577 -0.00166 -0.00531 0.00001 74 4XX -0.00001 -0.00002 -0.00001 -0.00003 0.00000 75 4YY 0.00000 0.00000 0.00001 -0.00002 0.00000 76 4ZZ 0.00001 0.00007 0.00000 0.00008 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 80 8 H 1S 0.00001 0.00001 0.00001 0.00002 0.00000 81 2S 0.00020 0.00026 0.00032 0.00051 0.00000 82 9 C 1S 0.00001 0.00003 0.00000 0.00005 0.00000 83 2S -0.00009 -0.00061 0.00000 -0.00103 0.00000 84 2PX 0.00021 -0.00021 0.00000 -0.00061 0.00000 85 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 86 2PZ -0.00006 -0.00082 0.00000 -0.00146 0.00000 87 3S 0.00092 -0.00256 0.00000 -0.00279 -0.00001 88 3PX 0.00102 0.00031 0.00000 -0.00315 -0.00001 89 3PY 0.00000 0.00000 -0.00011 -0.00001 0.00000 90 3PZ 0.00017 -0.00388 0.00000 -0.00336 -0.00008 91 4XX -0.00005 0.00002 0.00000 -0.00010 0.00000 92 4YY -0.00001 -0.00004 0.00000 -0.00004 0.00000 93 4ZZ 0.00011 0.00017 0.00000 0.00029 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ -0.00001 0.00004 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 97 10 H 1S 0.00003 -0.00006 0.00004 -0.00003 0.00000 98 2S 0.00036 -0.00054 0.00033 0.00004 0.00000 99 11 H 1S -0.00377 0.00002 -0.00018 -0.00156 0.00000 100 2S -0.01258 0.00033 -0.00268 -0.00479 -0.00002 101 12 H 1S 0.00014 0.00000 0.00033 -0.00001 0.00000 102 2S 0.00198 -0.00003 0.00371 0.00008 0.00000 103 13 C 1S 0.00002 0.00009 0.00000 0.00004 0.00000 104 2S -0.00047 -0.00146 -0.00004 -0.00043 0.00000 105 2PX 0.00035 0.00045 -0.00005 0.00015 0.00000 106 2PY -0.00002 0.00002 0.00016 -0.00003 0.00000 107 2PZ -0.00160 -0.00203 -0.00013 -0.00095 0.00002 108 3S 0.00222 -0.00920 -0.00016 0.00283 0.00008 109 3PX 0.00148 0.00060 -0.00004 -0.00115 0.00007 110 3PY 0.00006 0.00013 0.00099 -0.00005 0.00000 111 3PZ -0.00186 -0.00171 -0.00019 -0.00104 0.00019 112 4XX -0.00004 -0.00025 -0.00001 0.00012 0.00000 113 4YY -0.00007 -0.00001 0.00000 -0.00007 0.00000 114 4ZZ 0.00019 0.00049 0.00001 0.00006 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00004 0.00004 0.00000 0.00006 0.00000 117 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 118 14 H 1S 0.00006 0.00008 0.00003 0.00008 0.00000 119 2S 0.00094 0.00158 0.00036 0.00037 0.00000 120 15 H 1S -0.00016 -0.00088 -0.00001 -0.00002 0.00000 121 2S -0.00131 -0.00289 0.00000 -0.00055 -0.00001 122 16 C 1S 0.00002 0.00002 0.00001 0.00001 0.00000 123 2S -0.00039 -0.00043 -0.00016 -0.00005 0.00000 124 2PX -0.00086 -0.00038 -0.00031 -0.00048 0.00000 125 2PY -0.00022 0.00026 0.00009 -0.00050 0.00000 126 2PZ -0.00060 -0.00047 -0.00065 0.00004 0.00000 127 3S -0.00439 -0.00237 -0.00184 -0.00024 0.00003 128 3PX -0.00341 -0.00037 -0.00113 -0.00128 0.00001 129 3PY -0.00133 0.00213 -0.00002 -0.00241 0.00000 130 3PZ -0.00200 -0.00093 -0.00161 0.00010 0.00001 131 4XX -0.00001 0.00003 -0.00005 -0.00002 0.00000 132 4YY 0.00001 -0.00004 0.00003 0.00000 0.00000 133 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 134 4XY 0.00001 0.00001 0.00000 0.00002 0.00000 135 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 136 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 138 2S 0.00028 0.00003 0.00029 0.00014 0.00000 139 18 H 1S 0.00005 0.00010 -0.00002 0.00003 0.00000 140 2S 0.00065 0.00191 -0.00035 -0.00010 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00002 -0.00001 0.00001 0.00002 0.00000 143 2PX 0.00001 0.00006 0.00000 0.00005 0.00000 144 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00010 0.00000 0.00002 0.00000 146 3S 0.00017 -0.00013 -0.00001 0.00011 0.00000 147 3PX 0.00011 0.00073 0.00007 0.00048 0.00000 148 3PY 0.00008 -0.00038 -0.00006 -0.00003 0.00000 149 3PZ 0.00001 0.00118 0.00006 0.00020 0.00000 150 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00002 0.00001 0.00001 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S -0.00010 -0.00008 0.00000 -0.00013 0.00000 158 2PX 0.00018 -0.00018 -0.00001 0.00017 0.00000 159 2PY 0.00001 -0.00004 -0.00001 -0.00003 0.00000 160 2PZ 0.00029 0.00008 -0.00003 0.00031 0.00000 161 3S -0.00057 -0.00076 0.00000 -0.00062 0.00000 162 3PX 0.00160 -0.00069 -0.00007 0.00121 0.00003 163 3PY 0.00005 -0.00039 -0.00006 -0.00021 0.00000 164 3PZ 0.00200 0.00099 -0.00014 0.00138 0.00002 165 4XX 0.00002 -0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 -0.00005 0.00000 -0.00002 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00001 0.00006 0.00000 0.00002 0.00000 170 4YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00026 0.00000 -0.00003 0.00000 173 2PX 0.00001 -0.00022 -0.00001 -0.00002 0.00000 174 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 175 2PZ -0.00005 -0.00014 0.00001 0.00000 0.00000 176 3S 0.00002 -0.00208 0.00000 -0.00027 0.00000 177 3PX 0.00017 0.00239 0.00009 0.00059 0.00001 178 3PY 0.00013 0.00013 -0.00004 0.00006 0.00000 179 3PZ 0.00005 -0.00089 0.00004 -0.00001 0.00001 180 4XX 0.00002 0.00006 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 182 4ZZ -0.00001 -0.00003 0.00000 -0.00001 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00004 0.00032 0.00001 0.00008 0.00000 188 23 H 1S -0.00015 -0.00044 0.00001 0.00000 0.00000 189 2S -0.00179 0.00120 -0.00005 -0.00002 0.00001 56 57 58 59 60 56 4YY 0.00109 57 4ZZ -0.00017 0.00107 58 4XY 0.00000 0.00000 0.00080 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00016 0.00015 0.00009 0.00000 0.00028 63 6 H 1S -0.00076 0.00154 0.00081 0.00152 0.00264 64 2S -0.00119 0.00217 0.00018 0.00026 0.00060 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 -0.00001 0.00000 0.00001 0.00001 71 3PX -0.00001 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00001 -0.00002 0.00000 0.00000 0.00001 73 3PZ 0.00001 0.00003 -0.00001 0.00001 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00002 0.00000 0.00001 0.00000 87 3S -0.00004 0.00011 0.00000 0.00002 0.00000 88 3PX -0.00004 0.00019 0.00000 0.00002 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 -0.00001 90 3PZ -0.00009 0.00031 0.00000 0.00013 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 99 11 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 100 2S 0.00091 -0.00054 0.00001 -0.00002 0.00015 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 108 3S -0.00012 0.00015 0.00000 0.00009 0.00000 109 3PX -0.00009 0.00020 0.00000 0.00010 -0.00001 110 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 111 3PZ -0.00010 0.00009 0.00000 0.00014 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 128 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 129 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 130 3PZ -0.00001 -0.00001 0.00000 0.00000 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00004 -0.00001 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00002 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21711 62 2S 0.11549 0.16460 63 6 H 1S -0.00001 -0.00091 0.21712 64 2S -0.00091 -0.00540 0.11549 0.16461 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05293 66 2S 0.00000 0.00002 0.00000 0.00000 -0.01378 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00013 0.00000 0.00000 0.00000 70 3S -0.00001 -0.00027 0.00001 0.00019 -0.03308 71 3PX 0.00004 0.00048 0.00000 -0.00005 0.00000 72 3PY 0.00002 0.00021 0.00001 0.00018 0.00000 73 3PZ -0.00003 0.00005 0.00001 0.00019 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00099 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00140 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00111 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00238 81 2S 0.00000 -0.00017 0.00000 0.00001 -0.00168 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00002 -0.00062 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00277 86 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 87 3S 0.00001 0.00019 -0.00001 -0.00027 0.00035 88 3PX 0.00000 -0.00005 0.00004 0.00047 0.00000 89 3PY 0.00001 0.00018 0.00002 0.00021 -0.00001 90 3PZ 0.00001 0.00019 -0.00003 0.00005 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00026 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00017 0.00020 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00094 0.00000 100 2S 0.00000 -0.00014 -0.00100 -0.00541 0.00000 101 12 H 1S -0.00001 -0.00094 0.00000 0.00000 0.00000 102 2S -0.00100 -0.00541 0.00000 -0.00014 0.00002 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00017 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00022 0.00000 108 3S 0.00000 -0.00001 0.00007 0.00129 0.00000 109 3PX 0.00000 -0.00004 0.00012 0.00155 0.00000 110 3PY 0.00000 -0.00001 0.00001 0.00015 0.00000 111 3PZ 0.00000 -0.00007 0.00008 0.00141 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00017 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00022 0.00000 0.00000 0.00000 127 3S 0.00007 0.00129 0.00000 -0.00001 0.00004 128 3PX 0.00012 0.00155 0.00000 -0.00004 0.00009 129 3PY 0.00001 0.00015 0.00000 -0.00001 0.00000 130 3PZ 0.00008 0.00141 0.00000 -0.00007 0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00017 0.00000 0.00002 0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00002 0.00000 0.00001 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 0.00000 0.00000 -0.00002 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 145 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 146 3S 0.00000 0.00024 0.00000 -0.00001 0.00067 147 3PX -0.00001 0.00005 0.00000 -0.00002 -0.00228 148 3PY 0.00000 0.00000 0.00000 0.00001 -0.00073 149 3PZ -0.00004 -0.00013 0.00000 -0.00003 -0.00075 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00010 151 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00008 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00024 -0.00001 162 3PX 0.00000 -0.00002 -0.00001 0.00005 0.00003 163 3PY 0.00000 0.00001 0.00000 0.00000 0.00010 164 3PZ 0.00000 -0.00003 -0.00004 -0.00013 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00001 -0.00013 -0.00001 -0.00013 0.00007 177 3PX 0.00000 0.00002 0.00000 0.00002 0.00020 178 3PY 0.00001 0.00011 0.00001 0.00011 0.00001 179 3PZ -0.00004 -0.00018 -0.00004 -0.00018 0.00011 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00004 0.00000 0.00004 0.00000 189 2S 0.00013 0.00095 0.00014 0.00096 0.00000 66 67 68 69 70 66 2S 0.33277 67 2PX 0.00000 0.34114 68 2PY 0.00000 0.00000 0.42505 69 2PZ 0.00000 0.00000 0.00000 0.38252 70 3S 0.22573 0.00000 0.00000 0.00000 0.31741 71 3PX 0.00000 0.08946 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06495 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.10079 0.00000 74 4XX -0.00785 0.00000 0.00000 0.00000 -0.00581 75 4YY 0.00046 0.00000 0.00000 0.00000 0.00066 76 4ZZ -0.00520 0.00000 0.00000 0.00000 -0.00363 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03800 0.00901 0.04464 0.04672 0.05123 81 2S 0.02001 0.00309 0.02486 0.02930 0.02964 82 9 C 1S -0.00062 0.00000 -0.00277 0.00000 0.00036 83 2S 0.01362 0.00000 0.04240 0.00000 0.00826 84 2PX 0.00000 0.01277 0.00000 0.00000 0.00000 85 2PY 0.04240 0.00000 0.09861 0.00001 0.03481 86 2PZ 0.00000 0.00000 0.00000 0.01317 0.00001 87 3S 0.00826 0.00000 0.03481 -0.00001 -0.02542 88 3PX 0.00000 0.01836 0.00000 0.00000 0.00000 89 3PY 0.01014 0.00000 0.01763 0.00000 -0.00582 90 3PZ 0.00000 0.00000 -0.00001 0.02090 0.00001 91 4XX -0.00061 0.00000 -0.00170 0.00000 -0.00116 92 4YY 0.00344 0.00000 0.00304 0.00000 0.00356 93 4ZZ -0.00059 0.00000 -0.00119 0.00000 -0.00184 94 4XY 0.00000 0.00182 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00223 0.00000 97 10 H 1S -0.00015 -0.00001 -0.00040 0.00000 -0.00373 98 2S -0.00317 -0.00026 -0.00563 -0.00045 -0.01293 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 100 2S 0.00002 0.00000 0.00008 0.00001 0.00066 101 12 H 1S -0.00001 -0.00003 -0.00003 -0.00001 -0.00086 102 2S -0.00037 -0.00091 -0.00095 -0.00047 -0.00526 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 104 2S 0.00000 -0.00001 0.00000 0.00000 -0.00013 105 2PX 0.00000 -0.00002 0.00000 0.00000 -0.00028 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00006 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 108 3S -0.00006 -0.00094 0.00007 -0.00011 -0.00163 109 3PX 0.00000 -0.00036 -0.00001 -0.00002 -0.00044 110 3PY -0.00001 -0.00006 -0.00003 0.00001 -0.00054 111 3PZ 0.00001 0.00008 0.00001 -0.00007 0.00018 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003 119 2S 0.00003 0.00009 -0.00002 -0.00002 0.00049 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00002 0.00000 0.00000 0.00005 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00002 123 2S -0.00001 -0.00005 0.00000 0.00000 -0.00055 124 2PX -0.00004 -0.00015 0.00000 -0.00001 -0.00145 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 127 3S -0.00081 -0.00106 -0.00003 -0.00010 -0.00380 128 3PX -0.00137 -0.00054 -0.00002 -0.00024 -0.00532 129 3PY 0.00001 0.00007 -0.00016 0.00000 0.00011 130 3PZ -0.00007 -0.00002 0.00000 -0.00022 -0.00036 131 4XX 0.00000 0.00004 0.00000 0.00000 0.00021 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00003 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 -0.00002 0.00000 0.00000 -0.00053 138 2S -0.00014 -0.00070 0.00000 0.00020 -0.00251 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 140 2S 0.00003 0.00016 0.00001 0.00002 0.00068 141 19 O 1S -0.00005 -0.00046 -0.00005 -0.00020 0.00139 142 2S 0.00089 0.00862 0.00146 0.00381 -0.02084 143 2PX 0.01233 0.02103 0.00673 0.01646 0.00471 144 2PY 0.00222 0.00643 -0.00060 0.00247 0.00325 145 2PZ 0.00346 0.01580 0.00228 0.00094 0.00458 146 3S -0.00641 0.01284 -0.00336 0.00506 -0.06870 147 3PX 0.02482 0.01631 0.00819 0.01790 0.00390 148 3PY 0.00669 0.01005 -0.00375 0.00432 0.00894 149 3PZ 0.00587 0.01638 0.00300 -0.00307 0.01097 150 4XX 0.00141 -0.00071 0.00104 0.00145 0.00214 151 4YY 0.00014 0.00063 0.00000 0.00029 0.00076 152 4ZZ -0.00004 0.00013 0.00034 -0.00024 0.00050 153 4XY 0.00091 0.00112 0.00017 0.00096 0.00024 154 4XZ 0.00115 0.00076 0.00033 -0.00008 0.00034 155 4YZ 0.00028 0.00099 0.00011 0.00001 0.00011 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2S -0.00002 -0.00004 -0.00006 -0.00001 0.00201 158 2PX -0.00003 0.00006 -0.00013 -0.00004 -0.00050 159 2PY -0.00014 -0.00010 -0.00028 -0.00002 -0.00409 160 2PZ 0.00000 -0.00004 -0.00010 0.00001 0.00004 161 3S -0.00001 -0.00113 0.00107 -0.00069 0.01259 162 3PX -0.00068 0.00058 -0.00142 -0.00081 -0.00224 163 3PY -0.00301 -0.00164 -0.00332 -0.00028 -0.01633 164 3PZ 0.00000 -0.00089 -0.00141 -0.00040 0.00064 165 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00000 166 4YY -0.00003 -0.00002 -0.00005 0.00002 -0.00058 167 4ZZ 0.00000 0.00001 -0.00002 0.00000 -0.00011 168 4XY 0.00002 0.00002 0.00010 0.00000 -0.00001 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00001 0.00004 0.00000 0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00005 172 2S -0.00011 -0.00027 -0.00014 -0.00004 -0.00066 173 2PX -0.00035 -0.00045 -0.00014 -0.00031 -0.00286 174 2PY -0.00001 -0.00033 0.00000 -0.00019 0.00053 175 2PZ -0.00018 -0.00037 -0.00010 -0.00004 -0.00176 176 3S -0.00071 -0.00273 -0.00123 -0.00007 0.00153 177 3PX -0.00240 -0.00054 -0.00080 -0.00217 -0.00654 178 3PY -0.00020 -0.00213 -0.00001 -0.00100 0.00090 179 3PZ -0.00156 -0.00185 -0.00062 -0.00004 -0.00231 180 4XX 0.00004 0.00012 -0.00001 0.00007 0.00003 181 4YY -0.00001 -0.00005 0.00000 -0.00003 -0.00022 182 4ZZ 0.00001 0.00005 -0.00001 0.00001 0.00019 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00001 184 4XZ 0.00000 0.00005 0.00000 0.00002 -0.00008 185 4YZ 0.00000 0.00002 0.00000 -0.00001 0.00001 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 187 2S 0.00016 0.00074 0.00003 -0.00002 -0.00009 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00020 189 2S 0.00002 0.00018 0.00001 0.00017 0.00138 71 72 73 74 75 71 3PX 0.09926 72 3PY 0.00000 0.05253 73 3PZ 0.00000 0.00000 0.10071 74 4XX 0.00000 0.00000 0.00000 0.00279 75 4YY 0.00000 0.00000 0.00000 -0.00032 0.00119 76 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00005 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00403 0.01227 0.02207 -0.00146 0.00013 81 2S -0.00037 0.00789 0.02379 -0.00269 0.00014 82 9 C 1S 0.00000 -0.00002 0.00000 0.00000 -0.00026 83 2S 0.00000 0.01016 0.00000 -0.00061 0.00344 84 2PX 0.01836 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01763 0.00001 -0.00170 0.00304 86 2PZ 0.00000 0.00000 0.02088 0.00000 0.00000 87 3S 0.00000 -0.00581 -0.00001 -0.00116 0.00356 88 3PX 0.02338 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00146 0.00000 -0.00171 0.00131 90 3PZ 0.00000 0.00000 0.03144 0.00000 0.00000 91 4XX 0.00000 -0.00171 0.00000 0.00004 -0.00003 92 4YY 0.00000 0.00131 0.00000 -0.00003 -0.00002 93 4ZZ 0.00000 -0.00069 0.00000 0.00000 -0.00004 94 4XY 0.00097 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00110 0.00000 0.00000 97 10 H 1S -0.00007 -0.00411 0.00000 0.00000 0.00000 98 2S -0.00012 -0.00998 -0.00028 0.00026 -0.00032 99 11 H 1S 0.00000 0.00005 -0.00001 0.00000 0.00000 100 2S 0.00005 0.00074 0.00002 0.00000 0.00000 101 12 H 1S -0.00095 0.00036 -0.00025 0.00000 0.00000 102 2S -0.00376 0.00076 -0.00182 -0.00006 0.00011 103 13 C 1S 0.00002 0.00000 0.00000 0.00000 0.00000 104 2S -0.00060 0.00004 -0.00005 0.00000 0.00000 105 2PX -0.00079 -0.00010 -0.00009 0.00000 0.00000 106 2PY -0.00006 -0.00001 -0.00004 0.00000 0.00000 107 2PZ 0.00006 -0.00002 -0.00005 0.00000 0.00000 108 3S -0.00559 0.00095 -0.00069 -0.00002 0.00000 109 3PX -0.00128 -0.00015 -0.00014 0.00002 -0.00002 110 3PY 0.00027 -0.00012 -0.00002 0.00001 0.00000 111 3PZ 0.00033 -0.00007 -0.00044 0.00000 0.00000 112 4XX 0.00003 0.00000 0.00001 0.00000 0.00000 113 4YY -0.00002 0.00001 0.00000 0.00000 0.00000 114 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00001 0.00000 -0.00001 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00002 -0.00005 -0.00001 0.00000 0.00000 119 2S 0.00094 -0.00069 -0.00016 0.00001 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00033 0.00002 0.00007 0.00000 0.00000 122 16 C 1S 0.00006 0.00000 0.00000 0.00000 0.00000 123 2S -0.00058 -0.00002 -0.00015 0.00000 0.00000 124 2PX -0.00096 -0.00007 -0.00041 0.00002 0.00000 125 2PY -0.00001 -0.00007 0.00000 0.00000 0.00000 126 2PZ -0.00002 -0.00001 -0.00008 0.00000 0.00000 127 3S -0.00359 -0.00009 -0.00072 0.00000 0.00000 128 3PX -0.00076 -0.00013 -0.00092 0.00015 0.00001 129 3PY 0.00012 -0.00042 0.00001 0.00000 0.00000 130 3PZ -0.00004 -0.00001 -0.00082 0.00004 0.00000 131 4XX 0.00051 0.00001 0.00009 0.00000 0.00000 132 4YY -0.00012 0.00000 -0.00001 0.00000 0.00000 133 4ZZ -0.00014 0.00000 -0.00001 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00003 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00048 -0.00017 0.00010 0.00000 0.00000 138 2S -0.00217 -0.00065 0.00063 -0.00006 0.00001 139 18 H 1S 0.00004 0.00001 0.00001 0.00000 0.00000 140 2S 0.00146 0.00014 0.00034 0.00000 0.00000 141 19 O 1S 0.00022 -0.00029 0.00040 -0.00006 0.00000 142 2S -0.00403 0.00310 -0.00486 0.00152 -0.00016 143 2PX 0.00139 0.00125 0.00397 -0.00065 -0.00043 144 2PY -0.00022 0.00484 0.00029 0.00109 0.00014 145 2PZ 0.00771 0.00089 -0.00148 0.00374 -0.00025 146 3S -0.00666 0.00312 -0.01217 0.00241 -0.00001 147 3PX -0.00057 0.00098 0.00299 -0.00156 -0.00130 148 3PY -0.00057 0.01228 0.00080 0.00167 -0.00053 149 3PZ 0.00932 0.00178 -0.00777 0.00591 -0.00084 150 4XX -0.00106 0.00054 0.00115 -0.00006 -0.00001 151 4YY -0.00001 -0.00025 0.00026 0.00011 -0.00004 152 4ZZ 0.00104 0.00009 -0.00044 -0.00001 0.00001 153 4XY 0.00002 0.00018 0.00008 -0.00003 0.00001 154 4XZ 0.00002 0.00002 0.00014 0.00004 -0.00002 155 4YZ 0.00019 0.00008 0.00001 0.00015 0.00000 156 20 O 1S 0.00002 -0.00014 -0.00001 0.00000 0.00000 157 2S -0.00029 0.00153 0.00038 0.00000 0.00000 158 2PX 0.00031 -0.00035 -0.00009 0.00000 0.00001 159 2PY 0.00074 -0.00405 0.00076 0.00000 0.00002 160 2PZ -0.00067 -0.00095 -0.00044 0.00000 0.00000 161 3S -0.00203 0.01009 -0.00082 -0.00008 0.00012 162 3PX -0.00030 -0.00050 -0.00095 -0.00004 0.00012 163 3PY 0.00151 -0.01026 0.00234 -0.00009 0.00035 164 3PZ -0.00269 -0.00331 -0.00324 0.00005 0.00003 165 4XX -0.00005 -0.00022 0.00015 0.00000 0.00000 166 4YY 0.00000 -0.00054 0.00016 0.00000 0.00000 167 4ZZ 0.00008 -0.00014 -0.00003 0.00000 0.00000 168 4XY 0.00003 0.00006 0.00000 0.00000 0.00001 169 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00002 0.00000 0.00000 0.00000 171 21 C 1S 0.00014 0.00006 0.00000 0.00000 0.00000 172 2S -0.00172 -0.00084 0.00052 0.00001 -0.00001 173 2PX -0.00159 0.00006 -0.00087 0.00006 -0.00002 174 2PY -0.00191 -0.00080 -0.00085 0.00000 0.00000 175 2PZ -0.00186 0.00009 0.00002 0.00003 -0.00001 176 3S -0.00476 -0.00240 0.00295 -0.00003 -0.00007 177 3PX 0.00005 0.00019 -0.00302 -0.00003 -0.00016 178 3PY -0.00246 -0.00035 -0.00065 -0.00016 0.00003 179 3PZ -0.00241 -0.00042 -0.00001 0.00040 -0.00011 180 4XX 0.00037 0.00001 0.00016 -0.00001 0.00000 181 4YY -0.00045 0.00006 -0.00027 0.00000 0.00000 182 4ZZ 0.00026 -0.00009 0.00013 0.00001 0.00000 183 4XY -0.00011 -0.00005 -0.00003 0.00000 0.00000 184 4XZ 0.00001 0.00001 0.00002 0.00001 0.00000 185 4YZ 0.00001 -0.00004 -0.00002 0.00001 0.00000 186 22 H 1S 0.00028 -0.00002 0.00003 0.00000 0.00000 187 2S 0.00331 0.00026 -0.00055 -0.00010 0.00001 188 23 H 1S 0.00014 -0.00008 0.00020 0.00000 0.00000 189 2S 0.00098 -0.00027 0.00093 0.00008 0.00000 76 77 78 79 80 76 4ZZ 0.00148 77 4XY 0.00000 0.00154 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00176 80 8 H 1S 0.00129 0.00086 0.00052 0.00373 0.21633 81 2S 0.00239 0.00017 0.00010 0.00067 0.10364 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00059 0.00000 0.00000 0.00000 -0.00015 84 2PX 0.00000 0.00182 0.00000 0.00000 -0.00001 85 2PY -0.00119 0.00000 0.00000 0.00000 -0.00040 86 2PZ 0.00000 0.00000 0.00000 0.00223 0.00000 87 3S -0.00184 0.00000 0.00000 0.00000 -0.00373 88 3PX 0.00000 0.00097 0.00000 0.00000 -0.00007 89 3PY -0.00069 0.00000 0.00000 0.00000 -0.00411 90 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 -0.00007 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00003 97 10 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 98 2S 0.00024 0.00001 0.00001 0.00019 -0.00015 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 102 2S -0.00003 0.00000 -0.00001 0.00003 -0.00034 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00001 -0.00001 0.00000 0.00002 109 3PX 0.00001 -0.00001 0.00000 0.00000 -0.00001 110 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00001 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 0.00000 0.00001 0.00000 -0.00046 128 3PX -0.00002 0.00000 0.00001 0.00000 -0.00025 129 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00009 130 3PZ -0.00001 0.00000 -0.00001 0.00000 -0.00032 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00003 0.00000 0.00068 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00001 141 19 O 1S 0.00000 -0.00005 -0.00006 -0.00002 0.00000 142 2S -0.00001 0.00097 0.00127 0.00040 -0.00006 143 2PX 0.00089 0.00071 0.00313 0.00088 -0.00004 144 2PY 0.00010 0.00023 0.00094 0.00011 -0.00001 145 2PZ -0.00025 0.00101 -0.00018 -0.00003 -0.00014 146 3S -0.00012 0.00120 0.00092 0.00061 -0.00289 147 3PX 0.00280 0.00014 0.00122 0.00055 -0.00009 148 3PY 0.00019 0.00072 0.00067 0.00037 -0.00014 149 3PZ -0.00159 0.00062 0.00019 0.00005 -0.00283 150 4XX 0.00005 0.00003 0.00007 -0.00001 0.00004 151 4YY 0.00001 0.00002 0.00008 0.00001 0.00000 152 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00006 153 4XY 0.00001 -0.00001 0.00014 -0.00002 0.00001 154 4XZ -0.00001 0.00003 0.00003 -0.00001 0.00007 155 4YZ -0.00001 -0.00002 -0.00001 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 3S 0.00002 0.00001 -0.00002 0.00001 0.00001 162 3PX 0.00007 0.00010 0.00000 0.00007 0.00002 163 3PY 0.00001 0.00016 -0.00003 0.00008 0.00003 164 3PZ -0.00003 0.00003 0.00001 -0.00002 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00001 0.00001 0.00000 173 2PX 0.00003 0.00004 0.00005 0.00003 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00002 0.00004 0.00003 0.00001 0.00000 176 3S 0.00008 0.00007 -0.00003 0.00007 0.00012 177 3PX 0.00043 0.00009 0.00008 0.00004 0.00017 178 3PY 0.00008 -0.00008 -0.00005 -0.00004 0.00016 179 3PZ -0.00004 0.00005 -0.00002 0.00002 0.00007 180 4XX 0.00001 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00003 0.00000 0.00001 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00012 -0.00001 -0.00005 0.00000 -0.00001 81 82 83 84 85 81 2S 0.13907 82 9 C 1S 0.00020 2.05293 83 2S -0.00317 -0.01378 0.33276 84 2PX -0.00025 0.00000 0.00000 0.34118 85 2PY -0.00563 0.00000 0.00000 0.00000 0.42498 86 2PZ -0.00045 0.00000 0.00000 0.00000 0.00000 87 3S -0.01292 -0.03308 0.22570 0.00000 0.00000 88 3PX -0.00012 0.00000 0.00000 0.08947 0.00000 89 3PY -0.00998 0.00000 0.00000 0.00000 0.06492 90 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00026 -0.00100 -0.00784 0.00000 0.00000 92 4YY -0.00032 -0.00140 0.00045 0.00000 0.00000 93 4ZZ 0.00024 -0.00111 -0.00520 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00019 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00015 -0.00238 0.03801 0.00906 0.04457 98 2S -0.00131 -0.00168 0.02001 0.00311 0.02483 99 11 H 1S 0.00000 0.00000 -0.00001 -0.00003 -0.00003 100 2S -0.00006 0.00002 -0.00037 -0.00090 -0.00095 101 12 H 1S -0.00024 0.00000 0.00000 0.00000 0.00000 102 2S 0.00005 0.00000 0.00002 0.00000 0.00008 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00003 0.00000 -0.00001 -0.00005 0.00000 105 2PX 0.00001 0.00000 -0.00004 -0.00015 0.00000 106 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00003 0.00000 0.00000 0.00000 0.00000 108 3S 0.00066 0.00004 -0.00081 -0.00106 -0.00003 109 3PX -0.00021 0.00009 -0.00137 -0.00054 -0.00003 110 3PY -0.00007 0.00000 0.00001 0.00007 -0.00016 111 3PZ -0.00023 0.00001 -0.00007 -0.00002 0.00000 112 4XX 0.00001 0.00000 0.00000 0.00004 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00002 0.00000 0.00000 -0.00002 0.00000 119 2S -0.00055 0.00001 -0.00014 -0.00070 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00002 0.00000 0.00003 0.00016 0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00018 0.00000 0.00000 -0.00001 0.00000 124 2PX -0.00007 0.00000 0.00000 -0.00002 0.00000 125 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00025 0.00000 0.00000 0.00000 0.00000 127 3S -0.00187 0.00000 -0.00006 -0.00094 0.00007 128 3PX 0.00064 0.00000 0.00000 -0.00036 -0.00001 129 3PY 0.00010 0.00000 -0.00001 -0.00006 -0.00003 130 3PZ -0.00029 0.00000 0.00001 0.00008 0.00001 131 4XX -0.00011 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00007 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00089 0.00000 0.00000 0.00000 0.00000 138 2S 0.00707 0.00000 0.00003 0.00009 -0.00002 139 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00034 0.00000 0.00000 0.00002 0.00000 141 19 O 1S 0.00015 0.00000 0.00000 0.00000 0.00000 142 2S -0.00219 0.00000 -0.00002 -0.00004 -0.00006 143 2PX -0.00058 0.00000 -0.00003 0.00006 -0.00013 144 2PY -0.00015 0.00000 -0.00014 -0.00010 -0.00028 145 2PZ -0.00327 0.00000 0.00000 -0.00004 -0.00010 146 3S -0.01223 -0.00001 -0.00001 -0.00113 0.00107 147 3PX 0.00108 0.00003 -0.00068 0.00058 -0.00143 148 3PY -0.00039 0.00010 -0.00301 -0.00164 -0.00331 149 3PZ -0.01204 0.00000 -0.00001 -0.00089 -0.00142 150 4XX 0.00008 0.00000 0.00000 -0.00001 -0.00004 151 4YY 0.00015 0.00000 -0.00003 -0.00002 -0.00005 152 4ZZ 0.00042 0.00000 0.00000 0.00001 -0.00002 153 4XY 0.00003 0.00000 0.00002 0.00002 0.00010 154 4XZ 0.00010 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00004 0.00000 0.00001 0.00001 0.00004 156 20 O 1S 0.00000 0.00000 -0.00005 -0.00046 -0.00005 157 2S 0.00002 -0.00002 0.00089 0.00862 0.00146 158 2PX 0.00007 -0.00023 0.01233 0.02102 0.00675 159 2PY 0.00013 -0.00004 0.00223 0.00646 -0.00060 160 2PZ 0.00000 -0.00008 0.00346 0.01578 0.00228 161 3S 0.00005 0.00067 -0.00641 0.01284 -0.00336 162 3PX 0.00060 -0.00227 0.02482 0.01629 0.00822 163 3PY 0.00116 -0.00073 0.00671 0.01009 -0.00376 164 3PZ -0.00002 -0.00075 0.00585 0.01635 0.00301 165 4XX 0.00000 -0.00010 0.00141 -0.00071 0.00104 166 4YY 0.00002 -0.00001 0.00014 0.00063 0.00000 167 4ZZ -0.00001 0.00000 -0.00004 0.00012 0.00034 168 4XY 0.00000 -0.00008 0.00092 0.00112 0.00017 169 4XZ 0.00000 -0.00012 0.00115 0.00076 0.00033 170 4YZ 0.00000 -0.00003 0.00029 0.00099 0.00011 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00017 0.00000 -0.00011 -0.00027 -0.00014 173 2PX 0.00024 0.00000 -0.00035 -0.00045 -0.00014 174 2PY 0.00016 0.00000 -0.00001 -0.00033 0.00000 175 2PZ 0.00023 0.00000 -0.00018 -0.00037 -0.00010 176 3S 0.00113 0.00007 -0.00071 -0.00274 -0.00123 177 3PX 0.00157 0.00020 -0.00240 -0.00054 -0.00080 178 3PY 0.00097 0.00001 -0.00020 -0.00213 -0.00001 179 3PZ 0.00058 0.00011 -0.00156 -0.00186 -0.00062 180 4XX 0.00001 0.00000 0.00004 0.00012 -0.00001 181 4YY 0.00001 0.00000 -0.00001 -0.00005 0.00000 182 4ZZ -0.00002 0.00000 0.00001 0.00005 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00007 0.00000 0.00016 0.00074 0.00003 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00033 0.00000 0.00002 0.00018 0.00001 86 87 88 89 90 86 2PZ 0.38257 87 3S 0.00000 0.31737 88 3PX 0.00000 0.00000 0.09925 89 3PY 0.00000 0.00000 0.00000 0.05250 90 3PZ 0.10083 0.00000 0.00000 0.00000 0.10080 91 4XX 0.00000 -0.00580 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00065 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00362 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.04675 0.05123 0.00404 0.01224 0.02207 98 2S 0.02931 0.02964 -0.00037 0.00788 0.02380 99 11 H 1S -0.00001 -0.00086 -0.00095 0.00036 -0.00025 100 2S -0.00047 -0.00526 -0.00376 0.00076 -0.00183 101 12 H 1S 0.00000 0.00003 0.00000 0.00005 -0.00001 102 2S 0.00001 0.00067 0.00005 0.00074 0.00002 103 13 C 1S 0.00000 0.00002 0.00006 0.00000 0.00000 104 2S 0.00000 -0.00055 -0.00058 -0.00002 -0.00015 105 2PX -0.00001 -0.00145 -0.00096 -0.00008 -0.00041 106 2PY 0.00000 0.00001 -0.00001 -0.00007 0.00000 107 2PZ 0.00000 -0.00015 -0.00002 -0.00001 -0.00008 108 3S -0.00010 -0.00380 -0.00359 -0.00009 -0.00072 109 3PX -0.00024 -0.00530 -0.00076 -0.00013 -0.00092 110 3PY 0.00000 0.00012 0.00013 -0.00042 0.00001 111 3PZ -0.00022 -0.00036 -0.00004 -0.00001 -0.00082 112 4XX 0.00000 0.00021 0.00051 0.00001 0.00009 113 4YY 0.00000 -0.00003 -0.00012 0.00000 -0.00001 114 4ZZ 0.00000 -0.00004 -0.00014 0.00000 -0.00001 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00000 0.00001 0.00003 0.00000 -0.00002 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00053 -0.00048 -0.00017 0.00010 119 2S 0.00020 -0.00249 -0.00216 -0.00065 0.00062 120 15 H 1S 0.00000 0.00002 0.00004 0.00001 0.00001 121 2S 0.00002 0.00068 0.00146 0.00014 0.00034 122 16 C 1S 0.00000 0.00001 0.00002 0.00000 0.00000 123 2S 0.00000 -0.00013 -0.00061 0.00004 -0.00005 124 2PX 0.00000 -0.00028 -0.00079 -0.00010 -0.00009 125 2PY 0.00000 -0.00006 -0.00006 -0.00001 -0.00004 126 2PZ 0.00000 0.00003 0.00007 -0.00002 -0.00005 127 3S -0.00011 -0.00164 -0.00560 0.00096 -0.00069 128 3PX -0.00002 -0.00044 -0.00128 -0.00015 -0.00014 129 3PY 0.00001 -0.00054 0.00027 -0.00011 -0.00002 130 3PZ -0.00007 0.00018 0.00033 -0.00007 -0.00044 131 4XX 0.00000 0.00000 0.00003 0.00000 0.00001 132 4YY 0.00000 0.00000 -0.00002 0.00001 0.00000 133 4ZZ 0.00000 0.00000 0.00001 -0.00001 0.00000 134 4XY 0.00000 -0.00001 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00001 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00003 0.00002 -0.00005 -0.00001 138 2S -0.00002 0.00050 0.00095 -0.00070 -0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00005 0.00033 0.00002 0.00007 141 19 O 1S 0.00000 -0.00013 0.00002 -0.00014 -0.00001 142 2S -0.00001 0.00201 -0.00029 0.00152 0.00038 143 2PX -0.00004 -0.00051 0.00031 -0.00035 -0.00009 144 2PY -0.00002 -0.00409 0.00074 -0.00404 0.00076 145 2PZ 0.00001 0.00004 -0.00067 -0.00095 -0.00043 146 3S -0.00069 0.01258 -0.00203 0.01008 -0.00082 147 3PX -0.00081 -0.00224 -0.00029 -0.00051 -0.00095 148 3PY -0.00028 -0.01632 0.00151 -0.01024 0.00234 149 3PZ -0.00040 0.00063 -0.00269 -0.00332 -0.00323 150 4XX 0.00002 0.00000 -0.00005 -0.00022 0.00015 151 4YY 0.00002 -0.00057 0.00000 -0.00053 0.00016 152 4ZZ 0.00000 -0.00011 0.00008 -0.00014 -0.00003 153 4XY 0.00000 -0.00001 0.00003 0.00006 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 155 4YZ 0.00000 0.00001 0.00001 0.00002 0.00000 156 20 O 1S -0.00020 0.00139 0.00022 -0.00029 0.00040 157 2S 0.00381 -0.02084 -0.00404 0.00311 -0.00486 158 2PX 0.01644 0.00471 0.00139 0.00125 0.00396 159 2PY 0.00248 0.00327 -0.00022 0.00483 0.00030 160 2PZ 0.00093 0.00458 0.00770 0.00089 -0.00148 161 3S 0.00506 -0.06871 -0.00668 0.00313 -0.01218 162 3PX 0.01786 0.00389 -0.00058 0.00099 0.00298 163 3PY 0.00433 0.00897 -0.00056 0.01227 0.00081 164 3PZ -0.00308 0.01096 0.00930 0.00179 -0.00778 165 4XX 0.00144 0.00214 -0.00106 0.00054 0.00115 166 4YY 0.00029 0.00077 -0.00001 -0.00025 0.00026 167 4ZZ -0.00024 0.00050 0.00104 0.00009 -0.00044 168 4XY 0.00096 0.00024 0.00002 0.00018 0.00008 169 4XZ -0.00008 0.00034 0.00002 0.00002 0.00014 170 4YZ 0.00001 0.00011 0.00019 0.00008 0.00001 171 21 C 1S 0.00000 0.00005 0.00014 0.00006 0.00000 172 2S -0.00004 -0.00066 -0.00172 -0.00084 0.00052 173 2PX -0.00031 -0.00286 -0.00159 0.00006 -0.00087 174 2PY -0.00019 0.00053 -0.00190 -0.00080 -0.00085 175 2PZ -0.00004 -0.00176 -0.00186 0.00009 0.00002 176 3S -0.00007 0.00153 -0.00475 -0.00240 0.00296 177 3PX -0.00217 -0.00654 0.00005 0.00019 -0.00302 178 3PY -0.00100 0.00090 -0.00245 -0.00035 -0.00065 179 3PZ -0.00004 -0.00231 -0.00242 -0.00042 -0.00001 180 4XX 0.00007 0.00003 0.00037 0.00001 0.00016 181 4YY -0.00003 -0.00022 -0.00045 0.00006 -0.00027 182 4ZZ 0.00001 0.00019 0.00026 -0.00009 0.00013 183 4XY 0.00002 0.00001 -0.00011 -0.00005 -0.00003 184 4XZ 0.00002 -0.00008 0.00001 0.00001 0.00002 185 4YZ -0.00001 0.00001 0.00001 -0.00004 -0.00002 186 22 H 1S 0.00000 0.00008 0.00028 -0.00002 0.00003 187 2S -0.00002 -0.00009 0.00331 0.00025 -0.00055 188 23 H 1S 0.00000 0.00020 0.00014 -0.00008 0.00020 189 2S 0.00017 0.00139 0.00097 -0.00027 0.00093 91 92 93 94 95 91 4XX 0.00279 92 4YY -0.00032 0.00119 93 4ZZ -0.00014 -0.00005 0.00147 94 4XY 0.00000 0.00000 0.00000 0.00154 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00146 0.00012 0.00129 0.00087 0.00053 98 2S -0.00268 0.00013 0.00239 0.00017 0.00010 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00006 0.00011 -0.00003 0.00000 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00000 0.00000 0.00003 0.00000 0.00001 109 3PX 0.00015 0.00001 -0.00002 0.00000 0.00001 110 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 111 3PZ 0.00004 0.00000 -0.00001 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00006 0.00001 0.00001 0.00000 0.00003 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00002 0.00000 0.00001 -0.00001 -0.00001 128 3PX 0.00002 -0.00002 0.00001 -0.00001 0.00000 129 3PY 0.00001 0.00000 0.00000 0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 -0.00001 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 146 3S -0.00008 0.00012 0.00002 0.00001 -0.00002 147 3PX -0.00004 0.00012 0.00007 0.00010 0.00000 148 3PY -0.00009 0.00034 0.00001 0.00016 -0.00003 149 3PZ 0.00005 0.00003 -0.00003 0.00003 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00006 0.00000 0.00000 -0.00005 -0.00006 157 2S 0.00151 -0.00016 -0.00001 0.00098 0.00127 158 2PX -0.00065 -0.00043 0.00089 0.00071 0.00313 159 2PY 0.00110 0.00014 0.00010 0.00022 0.00094 160 2PZ 0.00373 -0.00025 -0.00025 0.00102 -0.00018 161 3S 0.00241 -0.00001 -0.00012 0.00120 0.00092 162 3PX -0.00156 -0.00129 0.00280 0.00014 0.00121 163 3PY 0.00168 -0.00053 0.00019 0.00072 0.00068 164 3PZ 0.00590 -0.00084 -0.00159 0.00063 0.00019 165 4XX -0.00006 -0.00001 0.00005 0.00003 0.00006 166 4YY 0.00011 -0.00004 0.00001 0.00002 0.00008 167 4ZZ -0.00001 0.00001 0.00000 -0.00001 -0.00001 168 4XY -0.00003 0.00001 0.00001 -0.00001 0.00014 169 4XZ 0.00004 -0.00002 -0.00001 0.00003 0.00003 170 4YZ 0.00015 0.00000 -0.00001 -0.00002 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 -0.00001 0.00001 0.00002 0.00001 173 2PX 0.00006 -0.00002 0.00003 0.00004 0.00005 174 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 175 2PZ 0.00003 -0.00001 0.00002 0.00004 0.00003 176 3S -0.00003 -0.00007 0.00008 0.00007 -0.00003 177 3PX -0.00003 -0.00016 0.00043 0.00009 0.00008 178 3PY -0.00016 0.00002 0.00008 -0.00008 -0.00005 179 3PZ 0.00040 -0.00011 -0.00004 0.00005 -0.00002 180 4XX -0.00001 0.00000 0.00001 0.00000 0.00001 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00001 0.00000 0.00000 0.00000 0.00001 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00010 0.00001 0.00003 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00008 0.00000 -0.00012 -0.00001 -0.00005 96 97 98 99 100 96 4YZ 0.00176 97 10 H 1S 0.00373 0.21633 98 2S 0.00067 0.10364 0.13905 99 11 H 1S 0.00000 -0.00001 -0.00024 0.21686 100 2S 0.00003 -0.00034 0.00005 0.11421 0.16205 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00006 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 -0.00018 -0.00012 -0.00240 105 2PX 0.00000 -0.00001 -0.00007 -0.00019 -0.00317 106 2PY 0.00000 0.00000 0.00004 -0.00029 -0.00449 107 2PZ 0.00000 0.00000 0.00025 -0.00008 -0.00120 108 3S 0.00000 -0.00046 -0.00186 -0.00437 -0.01595 109 3PX 0.00000 -0.00024 0.00064 -0.00235 -0.00738 110 3PY 0.00000 -0.00009 0.00010 -0.00114 -0.00496 111 3PZ 0.00000 -0.00032 -0.00028 -0.00094 -0.00274 112 4XX 0.00000 0.00000 -0.00011 -0.00001 -0.00024 113 4YY 0.00000 0.00000 0.00001 0.00005 0.00067 114 4ZZ 0.00000 0.00000 0.00007 -0.00001 -0.00013 115 4XY 0.00000 0.00000 0.00000 0.00003 0.00007 116 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 117 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 118 14 H 1S 0.00000 0.00000 0.00089 -0.00001 -0.00032 119 2S 0.00000 0.00067 0.00706 -0.00042 -0.00064 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00013 121 2S 0.00000 0.00001 -0.00034 -0.00018 -0.00058 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00003 0.00000 0.00007 124 2PX 0.00000 0.00000 0.00001 0.00000 0.00003 125 2PY 0.00000 0.00000 -0.00002 0.00000 0.00030 126 2PZ 0.00000 0.00000 -0.00003 0.00000 0.00001 127 3S 0.00000 0.00002 0.00067 0.00008 0.00141 128 3PX 0.00000 -0.00001 -0.00021 0.00000 0.00013 129 3PY 0.00000 0.00000 -0.00007 0.00025 0.00311 130 3PZ 0.00000 -0.00001 -0.00023 0.00001 0.00010 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00055 0.00000 -0.00017 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00002 0.00000 -0.00011 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00002 0.00000 0.00000 143 2PX 0.00001 0.00000 0.00007 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00013 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00001 0.00005 0.00000 0.00000 147 3PX 0.00007 0.00002 0.00060 0.00000 -0.00001 148 3PY 0.00008 0.00003 0.00116 0.00000 0.00000 149 3PZ -0.00002 0.00000 -0.00002 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00002 0.00000 0.00015 0.00000 0.00000 157 2S 0.00040 -0.00006 -0.00219 0.00000 0.00009 158 2PX 0.00088 -0.00004 -0.00059 0.00000 0.00003 159 2PY 0.00011 -0.00001 -0.00015 0.00000 0.00008 160 2PZ -0.00003 -0.00014 -0.00327 0.00000 0.00001 161 3S 0.00062 -0.00289 -0.01224 -0.00002 0.00068 162 3PX 0.00055 -0.00009 0.00107 -0.00005 0.00025 163 3PY 0.00036 -0.00014 -0.00039 -0.00001 0.00051 164 3PZ 0.00005 -0.00282 -0.01203 0.00000 0.00013 165 4XX -0.00001 0.00004 0.00008 0.00000 -0.00002 166 4YY 0.00001 0.00000 0.00015 0.00000 -0.00001 167 4ZZ 0.00000 0.00006 0.00042 0.00000 0.00000 168 4XY -0.00002 0.00001 0.00003 0.00000 0.00000 169 4XZ -0.00001 0.00007 0.00010 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00017 0.00000 0.00000 173 2PX 0.00003 0.00000 0.00024 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00016 0.00000 0.00000 175 2PZ 0.00001 0.00000 0.00023 0.00000 0.00000 176 3S 0.00007 0.00012 0.00113 0.00000 -0.00002 177 3PX 0.00004 0.00017 0.00157 0.00000 -0.00004 178 3PY -0.00004 0.00016 0.00097 0.00000 -0.00004 179 3PZ 0.00002 0.00007 0.00058 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00007 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00033 0.00000 -0.00001 101 102 103 104 105 101 12 H 1S 0.21686 102 2S 0.11422 0.16206 103 13 C 1S 0.00000 0.00000 2.05115 104 2S 0.00000 0.00007 -0.01174 0.30652 105 2PX 0.00000 0.00003 0.00000 0.00000 0.39665 106 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 3S 0.00008 0.00141 -0.03505 0.23272 0.00000 109 3PX 0.00000 0.00013 0.00000 0.00000 0.10699 110 3PY 0.00025 0.00311 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00010 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00132 -0.00179 0.00000 113 4YY 0.00000 0.00000 -0.00122 -0.00379 0.00000 114 4ZZ 0.00000 0.00000 -0.00138 -0.00076 0.00000 115 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00159 0.02648 0.00049 119 2S 0.00000 -0.00017 -0.00053 0.00943 0.00041 120 15 H 1S 0.00000 0.00000 -0.00153 0.02607 0.07265 121 2S 0.00000 -0.00011 -0.00059 0.00979 0.04900 122 16 C 1S 0.00000 0.00017 0.00000 -0.00015 0.00000 123 2S -0.00012 -0.00240 -0.00015 0.00397 0.00000 124 2PX -0.00019 -0.00316 0.00000 0.00000 0.00038 125 2PY -0.00029 -0.00449 -0.00115 0.02418 0.00000 126 2PZ -0.00008 -0.00121 0.00000 0.00000 0.00000 127 3S -0.00437 -0.01596 0.00034 0.00318 0.00000 128 3PX -0.00234 -0.00736 0.00000 0.00000 -0.00173 129 3PY -0.00114 -0.00496 -0.00135 0.01981 0.00000 130 3PZ -0.00094 -0.00275 0.00000 0.00000 0.00000 131 4XX -0.00001 -0.00024 0.00000 -0.00025 0.00000 132 4YY 0.00005 0.00067 -0.00012 0.00268 0.00000 133 4ZZ -0.00001 -0.00013 0.00000 -0.00024 0.00000 134 4XY 0.00003 0.00007 0.00000 0.00000 0.00116 135 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 136 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00031 0.00000 -0.00012 0.00000 138 2S -0.00041 -0.00062 0.00011 -0.00196 -0.00005 139 18 H 1S 0.00000 -0.00013 0.00000 -0.00013 -0.00013 140 2S -0.00018 -0.00059 0.00015 -0.00246 -0.00140 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00009 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00008 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 146 3S -0.00001 0.00068 0.00000 0.00000 0.00000 147 3PX -0.00005 0.00025 0.00000 0.00000 0.00000 148 3PY -0.00001 0.00051 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 151 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00001 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00002 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38323 107 2PZ 0.00000 0.39950 108 3S 0.00000 0.00000 0.32369 109 3PX 0.00000 0.00000 0.00000 0.09297 110 3PY 0.09882 0.00000 0.00000 0.00000 0.08647 111 3PZ 0.00000 0.10111 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00041 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00329 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00035 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01129 0.08404 0.03103 0.00034 0.00738 119 2S 0.00734 0.05743 0.00191 0.00050 0.00722 120 15 H 1S 0.00935 0.01247 0.03098 0.05085 0.00700 121 2S 0.00576 0.00834 0.00324 0.05232 0.00596 122 16 C 1S -0.00115 0.00000 0.00034 0.00000 -0.00135 123 2S 0.02418 0.00000 0.00318 0.00000 0.01981 124 2PX 0.00000 0.00000 0.00000 -0.00172 0.00000 125 2PY 0.07982 0.00000 0.02779 0.00000 0.03352 126 2PZ 0.00000 0.00030 0.00000 0.00000 0.00000 127 3S 0.02780 0.00000 -0.00831 0.00000 0.01463 128 3PX 0.00000 0.00000 0.00000 -0.00511 0.00000 129 3PY 0.03353 0.00000 0.01463 0.00000 0.01389 130 3PZ 0.00000 -0.00104 0.00000 0.00000 0.00000 131 4XX -0.00065 0.00000 -0.00141 0.00000 -0.00148 132 4YY 0.00261 0.00000 0.00398 0.00000 0.00187 133 4ZZ -0.00066 0.00000 -0.00076 0.00000 -0.00133 134 4XY 0.00000 0.00000 0.00000 0.00080 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00118 0.00000 0.00000 0.00000 137 17 H 1S -0.00035 -0.00014 -0.00157 -0.00001 -0.00259 138 2S -0.00512 -0.00187 -0.00362 -0.00009 -0.00800 139 18 H 1S -0.00032 -0.00003 -0.00221 -0.00151 -0.00178 140 2S -0.00469 -0.00047 -0.01003 -0.00401 -0.00596 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00001 0.00001 147 3PX 0.00000 0.00000 0.00010 0.00003 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00004 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00007 0.00023 0.00002 162 3PX 0.00000 0.00000 0.00023 0.00022 0.00005 163 3PY 0.00000 0.00000 -0.00003 -0.00004 0.00001 164 3PZ 0.00000 0.00000 -0.00003 -0.00003 0.00000 165 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00003 -0.00002 0.00001 177 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 -0.00002 -0.00001 0.00000 111 112 113 114 115 111 3PZ 0.08270 112 4XX 0.00000 0.00153 113 4YY 0.00000 -0.00013 0.00127 114 4ZZ 0.00000 -0.00019 -0.00011 0.00155 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00088 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.05357 -0.00096 -0.00082 0.00563 0.00000 119 2S 0.05449 -0.00314 -0.00129 0.00598 0.00000 120 15 H 1S 0.00703 0.00412 -0.00084 -0.00079 0.00152 121 2S 0.00686 0.00486 -0.00160 -0.00210 0.00034 122 16 C 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 123 2S 0.00000 -0.00025 0.00268 -0.00024 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00115 125 2PY 0.00000 -0.00065 0.00261 -0.00066 0.00000 126 2PZ -0.00105 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00141 0.00399 -0.00076 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00080 129 3PY 0.00000 -0.00148 0.00187 -0.00133 0.00000 130 3PZ -0.00252 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00003 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00001 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00014 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00073 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00140 0.00000 0.00002 0.00000 0.00000 138 2S -0.00436 0.00026 -0.00016 -0.00008 0.00000 139 18 H 1S -0.00010 0.00000 0.00003 0.00000 0.00006 140 2S -0.00085 -0.00005 -0.00006 0.00020 0.00028 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00010 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00002 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00075 117 4YZ 0.00000 0.00093 118 14 H 1S 0.00004 0.00191 0.21600 119 2S 0.00000 0.00043 0.11847 0.17429 120 15 H 1S 0.00159 0.00022 -0.00049 -0.00854 0.21404 121 2S 0.00036 0.00006 -0.00773 -0.02591 0.11478 122 16 C 1S 0.00000 0.00000 0.00000 0.00011 0.00000 123 2S 0.00000 0.00000 -0.00012 -0.00196 -0.00013 124 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00013 125 2PY 0.00000 0.00000 -0.00035 -0.00512 -0.00032 126 2PZ 0.00000 0.00118 -0.00014 -0.00186 -0.00003 127 3S 0.00000 0.00000 -0.00157 -0.00363 -0.00221 128 3PX 0.00000 0.00000 -0.00001 -0.00008 -0.00151 129 3PY 0.00000 0.00000 -0.00260 -0.00801 -0.00178 130 3PZ 0.00000 0.00073 -0.00140 -0.00433 -0.00010 131 4XX 0.00000 0.00000 0.00000 0.00026 0.00000 132 4YY 0.00000 0.00000 0.00002 -0.00015 0.00003 133 4ZZ 0.00000 0.00000 0.00000 -0.00008 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00006 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00016 0.00007 0.00033 0.00001 137 17 H 1S 0.00000 0.00007 -0.00004 -0.00180 0.00000 138 2S 0.00000 0.00033 -0.00180 -0.00861 0.00044 139 18 H 1S 0.00000 0.00001 0.00000 0.00044 -0.00006 140 2S -0.00001 0.00006 0.00038 0.00407 -0.00199 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00004 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00020 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.16537 122 16 C 1S 0.00015 2.05115 123 2S -0.00246 -0.01174 0.30652 124 2PX -0.00141 0.00000 0.00000 0.39666 125 2PY -0.00469 0.00000 0.00000 0.00000 0.38322 126 2PZ -0.00047 0.00000 0.00000 0.00000 0.00000 127 3S -0.01003 -0.03505 0.23274 0.00000 0.00000 128 3PX -0.00402 0.00000 0.00000 0.10699 0.00000 129 3PY -0.00596 0.00000 0.00000 0.00000 0.09884 130 3PZ -0.00086 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00005 -0.00132 -0.00179 0.00000 0.00000 132 4YY -0.00006 -0.00122 -0.00379 0.00000 0.00000 133 4ZZ 0.00020 -0.00138 -0.00076 0.00000 0.00000 134 4XY 0.00028 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00006 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00038 -0.00159 0.02648 0.00051 0.01121 138 2S 0.00408 -0.00053 0.00943 0.00042 0.00729 139 18 H 1S -0.00199 -0.00154 0.02607 0.07270 0.00941 140 2S -0.00698 -0.00059 0.00979 0.04904 0.00579 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00001 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.39948 127 3S 0.00000 0.32377 128 3PX 0.00000 0.00000 0.09296 129 3PY 0.00000 0.00000 0.00000 0.08648 130 3PZ 0.10111 0.00000 0.00000 0.00000 0.08271 131 4XX 0.00000 -0.00040 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00329 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00036 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.08410 0.03103 0.00036 0.00733 0.05361 138 2S 0.05747 0.00188 0.00052 0.00717 0.05453 139 18 H 1S 0.01237 0.03098 0.05087 0.00704 0.00697 140 2S 0.00827 0.00323 0.05234 0.00600 0.00680 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00007 0.00023 0.00002 0.00000 147 3PX 0.00000 0.00023 0.00022 0.00005 0.00005 148 3PY 0.00000 -0.00003 -0.00004 0.00001 0.00000 149 3PZ 0.00000 -0.00003 -0.00003 0.00000 0.00010 150 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00001 0.00001 0.00000 162 3PX 0.00000 0.00010 0.00003 0.00002 0.00001 163 3PY 0.00000 0.00001 0.00004 0.00001 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00003 -0.00002 0.00001 0.00000 177 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00002 -0.00001 0.00000 -0.00002 131 132 133 134 135 131 4XX 0.00153 132 4YY -0.00013 0.00127 133 4ZZ -0.00019 -0.00011 0.00155 134 4XY 0.00000 0.00000 0.00000 0.00088 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00075 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00096 -0.00082 0.00564 0.00000 0.00005 138 2S -0.00314 -0.00130 0.00599 0.00000 0.00000 139 18 H 1S 0.00413 -0.00084 -0.00079 0.00153 0.00158 140 2S 0.00486 -0.00159 -0.00211 0.00035 0.00035 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00092 137 17 H 1S 0.00190 0.21600 138 2S 0.00043 0.11848 0.17435 139 18 H 1S 0.00022 -0.00049 -0.00854 0.21404 140 2S 0.00006 -0.00773 -0.02592 0.11478 0.16534 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00004 0.00000 -0.00001 147 3PX 0.00000 0.00000 0.00020 0.00000 -0.00003 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07617 142 2S -0.04172 0.50326 143 2PX 0.00000 0.00000 0.62840 144 2PY 0.00000 0.00000 0.00000 0.65647 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.73531 146 3S -0.04186 0.45924 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.19524 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21211 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24568 150 4XX -0.00052 -0.00122 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00451 0.00000 0.00000 0.00000 152 4ZZ -0.00044 -0.00397 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00033 0.00000 -0.00094 0.00000 162 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 163 3PY 0.00002 -0.00053 0.00000 -0.00573 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00004 -0.00016 -0.00003 172 2S 0.00000 -0.00007 0.00253 0.01086 0.00183 173 2PX -0.00012 0.00246 0.00036 0.01170 0.00191 174 2PY -0.00034 0.00700 0.01028 0.02143 0.00839 175 2PZ -0.00008 0.00174 0.00199 0.00884 -0.00024 176 3S 0.00102 -0.01559 0.00190 0.00984 0.00081 177 3PX 0.00012 -0.00146 -0.00010 0.00497 0.00219 178 3PY -0.00015 0.00074 0.00508 0.00112 0.00453 179 3PZ 0.00009 -0.00096 0.00243 0.00384 0.00258 180 4XX 0.00001 -0.00023 -0.00007 0.00018 0.00035 181 4YY -0.00006 0.00173 0.00142 -0.00034 0.00122 182 4ZZ 0.00001 -0.00019 0.00019 -0.00002 0.00007 183 4XY -0.00004 0.00096 -0.00010 0.00231 0.00125 184 4XZ -0.00001 0.00020 0.00002 0.00089 -0.00001 185 4YZ -0.00003 0.00081 0.00123 0.00187 -0.00005 186 22 H 1S 0.00000 -0.00005 -0.00021 -0.00004 0.00002 187 2S 0.00005 -0.00099 -0.00515 -0.00128 0.00057 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00024 189 2S 0.00004 -0.00057 0.00078 -0.00109 -0.00659 146 147 148 149 150 146 3S 0.77283 147 3PX 0.00000 0.25212 148 3PY 0.00000 0.00000 0.27430 149 3PZ 0.00000 0.00000 0.00000 0.33507 150 4XX -0.00257 0.00000 0.00000 0.00000 0.00095 151 4YY -0.01264 0.00000 0.00000 0.00000 -0.00008 152 4ZZ -0.00592 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 157 2S 0.00033 0.00000 -0.00053 0.00000 0.00000 158 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 159 2PY -0.00094 0.00000 -0.00573 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00008 0.00000 161 3S 0.00578 0.00000 -0.00440 0.00000 -0.00001 162 3PX 0.00000 -0.00041 0.00000 0.00000 0.00000 163 3PY -0.00440 0.00000 -0.02410 0.00000 -0.00008 164 3PZ 0.00000 0.00000 0.00000 0.00110 0.00000 165 4XX -0.00001 0.00000 -0.00008 0.00000 0.00000 166 4YY -0.00025 0.00000 0.00004 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00005 0.00000 0.00000 168 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00034 -0.00271 -0.00022 0.00000 172 2S -0.01345 0.00354 0.02750 0.00226 -0.00006 173 2PX 0.00338 -0.00327 0.01709 0.00125 -0.00015 174 2PY 0.00721 0.01070 0.02012 0.00993 -0.00029 175 2PZ 0.00229 0.00133 0.01292 -0.00433 0.00001 176 3S -0.05962 0.00217 0.02270 -0.00085 0.00026 177 3PX -0.00402 0.00070 0.00792 0.00347 -0.00037 178 3PY -0.00242 0.00650 0.00003 0.00653 -0.00012 179 3PZ -0.00393 0.00386 0.00606 0.00789 -0.00012 180 4XX -0.00136 -0.00115 0.00060 0.00138 0.00003 181 4YY 0.00569 0.00193 -0.00060 0.00188 -0.00011 182 4ZZ -0.00143 0.00105 -0.00003 -0.00113 -0.00002 183 4XY 0.00082 0.00032 0.00107 0.00089 0.00000 184 4XZ 0.00011 -0.00004 0.00063 0.00015 0.00000 185 4YZ 0.00066 0.00087 0.00087 0.00074 -0.00004 186 22 H 1S -0.00172 -0.00479 -0.00061 0.00046 0.00010 187 2S -0.00258 -0.02012 -0.00399 0.00267 0.00073 188 23 H 1S -0.00168 0.00059 -0.00057 -0.00580 -0.00001 189 2S -0.00387 0.00383 -0.00370 -0.02608 -0.00022 151 152 153 154 155 151 4YY 0.00288 152 4ZZ -0.00005 0.00071 153 4XY 0.00000 0.00000 0.00152 154 4XZ 0.00000 0.00000 0.00000 0.00049 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00025 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 163 3PY 0.00004 -0.00005 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00251 -0.00009 0.00079 0.00012 0.00069 173 2PX 0.00198 -0.00002 -0.00002 -0.00001 0.00048 174 2PY 0.00177 -0.00018 0.00048 0.00011 0.00060 175 2PZ 0.00148 -0.00005 0.00039 0.00004 0.00006 176 3S 0.00288 0.00022 0.00029 0.00002 0.00024 177 3PX 0.00097 -0.00001 0.00012 0.00005 0.00011 178 3PY 0.00036 0.00006 0.00005 -0.00001 0.00005 179 3PZ 0.00079 -0.00016 0.00012 0.00006 0.00024 180 4XX 0.00002 -0.00003 -0.00001 0.00000 0.00001 181 4YY -0.00004 -0.00006 0.00010 -0.00004 0.00008 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00015 -0.00004 -0.00001 0.00000 0.00010 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00014 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 187 2S -0.00033 -0.00020 -0.00008 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00021 0.00070 0.00002 0.00005 -0.00013 156 157 158 159 160 156 20 O 1S 2.07617 157 2S -0.04172 0.50326 158 2PX 0.00000 0.00000 0.62839 159 2PY 0.00000 0.00000 0.00000 0.65655 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.73525 161 3S -0.04186 0.45924 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.19522 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21216 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24565 165 4XX -0.00052 -0.00122 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00451 0.00000 0.00000 0.00000 167 4ZZ -0.00044 -0.00397 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00004 -0.00016 -0.00003 172 2S 0.00000 -0.00007 0.00254 0.01084 0.00184 173 2PX -0.00012 0.00246 0.00036 0.01170 0.00192 174 2PY -0.00034 0.00699 0.01028 0.02136 0.00841 175 2PZ -0.00008 0.00175 0.00201 0.00886 -0.00024 176 3S 0.00102 -0.01558 0.00190 0.00984 0.00082 177 3PX 0.00012 -0.00146 -0.00010 0.00496 0.00220 178 3PY -0.00015 0.00074 0.00508 0.00111 0.00454 179 3PZ 0.00009 -0.00096 0.00244 0.00385 0.00257 180 4XX 0.00001 -0.00023 -0.00007 0.00018 0.00035 181 4YY -0.00006 0.00172 0.00142 -0.00035 0.00122 182 4ZZ 0.00001 -0.00019 0.00019 -0.00002 0.00007 183 4XY -0.00004 0.00096 -0.00010 0.00230 0.00125 184 4XZ -0.00001 0.00020 0.00002 0.00089 -0.00001 185 4YZ -0.00003 0.00081 0.00123 0.00187 -0.00005 186 22 H 1S 0.00000 -0.00005 -0.00021 -0.00004 0.00002 187 2S 0.00005 -0.00099 -0.00515 -0.00128 0.00057 188 23 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00024 189 2S 0.00004 -0.00057 0.00078 -0.00108 -0.00659 161 162 163 164 165 161 3S 0.77285 162 3PX 0.00000 0.25208 163 3PY 0.00000 0.00000 0.27437 164 3PZ 0.00000 0.00000 0.00000 0.33503 165 4XX -0.00257 0.00000 0.00000 0.00000 0.00095 166 4YY -0.01265 0.00000 0.00000 0.00000 -0.00008 167 4ZZ -0.00592 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00084 -0.00034 -0.00271 -0.00022 0.00000 172 2S -0.01345 0.00355 0.02747 0.00227 -0.00006 173 2PX 0.00338 -0.00327 0.01709 0.00126 -0.00015 174 2PY 0.00720 0.01070 0.02004 0.00995 -0.00029 175 2PZ 0.00230 0.00134 0.01294 -0.00433 0.00001 176 3S -0.05962 0.00217 0.02268 -0.00084 0.00026 177 3PX -0.00403 0.00069 0.00791 0.00348 -0.00037 178 3PY -0.00241 0.00650 0.00002 0.00654 -0.00011 179 3PZ -0.00394 0.00387 0.00608 0.00787 -0.00012 180 4XX -0.00136 -0.00115 0.00060 0.00139 0.00003 181 4YY 0.00569 0.00193 -0.00061 0.00188 -0.00011 182 4ZZ -0.00142 0.00105 -0.00002 -0.00114 -0.00002 183 4XY 0.00082 0.00032 0.00107 0.00089 0.00000 184 4XZ 0.00011 -0.00004 0.00063 0.00015 0.00000 185 4YZ 0.00066 0.00088 0.00086 0.00074 -0.00004 186 22 H 1S -0.00172 -0.00480 -0.00061 0.00046 0.00010 187 2S -0.00259 -0.02013 -0.00400 0.00268 0.00073 188 23 H 1S -0.00168 0.00059 -0.00057 -0.00580 -0.00001 189 2S -0.00387 0.00383 -0.00368 -0.02610 -0.00022 166 167 168 169 170 166 4YY 0.00288 167 4ZZ -0.00005 0.00071 168 4XY 0.00000 0.00000 0.00152 169 4XZ 0.00000 0.00000 0.00000 0.00048 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00141 171 21 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 172 2S 0.00250 -0.00009 0.00079 0.00012 0.00070 173 2PX 0.00198 -0.00002 -0.00002 -0.00001 0.00049 174 2PY 0.00176 -0.00018 0.00047 0.00012 0.00060 175 2PZ 0.00148 -0.00005 0.00039 0.00003 0.00005 176 3S 0.00288 0.00022 0.00029 0.00002 0.00024 177 3PX 0.00097 -0.00001 0.00012 0.00005 0.00012 178 3PY 0.00036 0.00006 0.00005 -0.00001 0.00005 179 3PZ 0.00079 -0.00016 0.00012 0.00006 0.00024 180 4XX 0.00002 -0.00003 -0.00001 0.00000 0.00001 181 4YY -0.00004 -0.00006 0.00009 -0.00004 0.00008 182 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00015 -0.00004 -0.00001 0.00000 0.00010 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00014 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 187 2S -0.00033 -0.00020 -0.00008 0.00000 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00021 0.00070 0.00002 0.00005 -0.00013 171 172 173 174 175 171 21 C 1S 2.05023 172 2S -0.01456 0.34655 173 2PX 0.00000 0.00000 0.41477 174 2PY 0.00000 0.00000 0.00000 0.28590 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42967 176 3S -0.02843 0.21697 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08338 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04350 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08296 180 4XX -0.00139 0.00003 0.00000 0.00000 0.00000 181 4YY -0.00101 -0.00785 0.00000 0.00000 0.00000 182 4ZZ -0.00143 0.00061 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00192 0.03397 0.09117 0.00000 0.01046 187 2S -0.00110 0.01641 0.05372 0.00000 0.00747 188 23 H 1S -0.00195 0.03445 0.00297 0.00000 0.09813 189 2S -0.00106 0.01662 0.00228 0.00000 0.05797 176 177 178 179 180 176 3S 0.24012 177 3PX 0.00000 0.06032 178 3PY 0.00000 0.00000 0.02915 179 3PZ 0.00000 0.00000 0.00000 0.06328 180 4XX 0.00090 0.00000 0.00000 0.00000 0.00296 181 4YY -0.00824 0.00000 0.00000 0.00000 -0.00033 182 4ZZ 0.00276 0.00000 0.00000 0.00000 -0.00051 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03990 0.04340 0.00000 0.00196 0.00767 187 2S 0.01834 0.03339 0.00000 0.00095 0.00815 188 23 H 1S 0.04421 0.00015 0.00000 0.04336 -0.00144 189 2S 0.02767 0.00013 0.00000 0.02907 -0.00511 181 182 183 184 185 181 4YY 0.00328 182 4ZZ -0.00044 0.00318 183 4XY 0.00000 0.00000 0.00247 184 4XZ 0.00000 0.00000 0.00000 0.00121 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00240 186 22 H 1S -0.00136 -0.00150 0.00000 0.00161 0.00000 187 2S -0.00235 -0.00497 0.00000 0.00032 0.00000 188 23 H 1S -0.00143 0.00892 0.00000 0.00031 0.00000 189 2S -0.00293 0.00919 0.00000 0.00002 0.00000 186 187 188 189 186 22 H 1S 0.22324 187 2S 0.11442 0.16798 188 23 H 1S -0.00058 -0.01052 0.22307 189 2S -0.01033 -0.03824 0.11456 0.17392 Gross orbital populations: 1 1 1 C 1S 1.99202 2 2S 0.70498 3 2PX 0.62050 4 2PY 0.74794 5 2PZ 0.71279 6 3S 0.50198 7 3PX 0.40158 8 3PY 0.19984 9 3PZ 0.21550 10 4XX -0.01878 11 4YY 0.00146 12 4ZZ 0.00195 13 4XY 0.00681 14 4XZ 0.00539 15 4YZ 0.01181 16 2 C 1S 1.99276 17 2S 0.70020 18 2PX 0.62538 19 2PY 0.72147 20 2PZ 0.68658 21 3S 0.59462 22 3PX 0.30070 23 3PY 0.25807 24 3PZ 0.26720 25 4XX -0.01312 26 4YY 0.01113 27 4ZZ -0.00681 28 4XY 0.00435 29 4XZ 0.00835 30 4YZ 0.00663 31 3 C 1S 1.99276 32 2S 0.70021 33 2PX 0.62549 34 2PY 0.72146 35 2PZ 0.68649 36 3S 0.59457 37 3PX 0.30054 38 3PY 0.25808 39 3PZ 0.26734 40 4XX -0.01311 41 4YY 0.01112 42 4ZZ -0.00682 43 4XY 0.00435 44 4XZ 0.00835 45 4YZ 0.00663 46 4 C 1S 1.99202 47 2S 0.70498 48 2PX 0.62053 49 2PY 0.74795 50 2PZ 0.71276 51 3S 0.50203 52 3PX 0.40155 53 3PY 0.19985 54 3PZ 0.21555 55 4XX -0.01877 56 4YY 0.00145 57 4ZZ 0.00194 58 4XY 0.00682 59 4XZ 0.00540 60 4YZ 0.01181 61 5 H 1S 0.53330 62 2S 0.34518 63 6 H 1S 0.53330 64 2S 0.34518 65 7 C 1S 1.99235 66 2S 0.70388 67 2PX 0.59059 68 2PY 0.75219 69 2PZ 0.65201 70 3S 0.49976 71 3PX 0.22998 72 3PY 0.17301 73 3PZ 0.28452 74 4XX -0.00430 75 4YY 0.00769 76 4ZZ -0.00638 77 4XY 0.01188 78 4XZ 0.01191 79 4YZ 0.01307 80 8 H 1S 0.53159 81 2S 0.30283 82 9 C 1S 1.99235 83 2S 0.70387 84 2PX 0.59067 85 2PY 0.75209 86 2PZ 0.65207 87 3S 0.49976 88 3PX 0.22995 89 3PY 0.17291 90 3PZ 0.28464 91 4XX -0.00429 92 4YY 0.00767 93 4ZZ -0.00638 94 4XY 0.01189 95 4XZ 0.01191 96 4YZ 0.01306 97 10 H 1S 0.53160 98 2S 0.30283 99 11 H 1S 0.53324 100 2S 0.33864 101 12 H 1S 0.53324 102 2S 0.33865 103 13 C 1S 1.99221 104 2S 0.68115 105 2PX 0.70428 106 2PY 0.68831 107 2PZ 0.70887 108 3S 0.58526 109 3PX 0.30525 110 3PY 0.26733 111 3PZ 0.31052 112 4XX 0.00285 113 4YY -0.00231 114 4ZZ 0.00532 115 4XY 0.00728 116 4XZ 0.00599 117 4YZ 0.00734 118 14 H 1S 0.53124 119 2S 0.34272 120 15 H 1S 0.52576 121 2S 0.32936 122 16 C 1S 1.99221 123 2S 0.68115 124 2PX 0.70430 125 2PY 0.68831 126 2PZ 0.70885 127 3S 0.58525 128 3PX 0.30526 129 3PY 0.26734 130 3PZ 0.31050 131 4XX 0.00286 132 4YY -0.00231 133 4ZZ 0.00533 134 4XY 0.00730 135 4XZ 0.00598 136 4YZ 0.00732 137 17 H 1S 0.53125 138 2S 0.34274 139 18 H 1S 0.52576 140 2S 0.32936 141 19 O 1S 1.99239 142 2S 0.89948 143 2PX 0.91395 144 2PY 0.95078 145 2PZ 1.03255 146 3S 1.02314 147 3PX 0.50570 148 3PY 0.56732 149 3PZ 0.59991 150 4XX 0.00218 151 4YY -0.00148 152 4ZZ -0.00786 153 4XY 0.00777 154 4XZ 0.00380 155 4YZ 0.00596 156 20 O 1S 1.99239 157 2S 0.89948 158 2PX 0.91393 159 2PY 0.95089 160 2PZ 1.03248 161 3S 1.02313 162 3PX 0.50562 163 3PY 0.56742 164 3PZ 0.59984 165 4XX 0.00218 166 4YY -0.00150 167 4ZZ -0.00786 168 4XY 0.00778 169 4XZ 0.00380 170 4YZ 0.00596 171 21 C 1S 1.99201 172 2S 0.71441 173 2PX 0.70985 174 2PY 0.51692 175 2PZ 0.73146 176 3S 0.46943 177 3PX 0.23157 178 3PY 0.10869 179 3PZ 0.24865 180 4XX 0.01213 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53920 187 2S 0.31089 188 23 H 1S 0.53879 189 2S 0.31009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882649 0.527974 -0.040494 0.551357 0.368949 -0.050675 2 C 0.527974 5.034134 -0.023545 -0.040464 -0.050512 0.005936 3 C -0.040494 -0.023545 5.034113 0.528009 0.005937 -0.050522 4 C 0.551357 -0.040464 0.528009 4.882640 -0.050668 0.368951 5 H 0.368949 -0.050512 0.005937 -0.050668 0.612700 -0.007234 6 H -0.050675 0.005936 -0.050522 0.368951 -0.007234 0.612713 7 C -0.021727 0.159152 -0.012640 -0.036049 0.000656 0.000524 8 H 0.000173 -0.034831 0.002267 0.001385 -0.000176 0.000013 9 C -0.036091 -0.012659 0.159088 -0.021658 0.000523 0.000660 10 H 0.001386 0.002270 -0.034810 0.000169 0.000013 -0.000176 11 H 0.006848 0.000278 0.361985 -0.036899 -0.000140 -0.007364 12 H -0.036895 0.361982 0.000279 0.006847 -0.007365 -0.000140 13 C -0.029291 -0.038512 0.365920 -0.024952 -0.000132 0.005175 14 H 0.000770 0.002024 -0.039130 0.004052 0.000015 -0.000175 15 H 0.002372 0.002067 -0.033049 -0.006303 0.000005 -0.000024 16 C -0.024932 0.365898 -0.038500 -0.029321 0.005177 -0.000131 17 H 0.004049 -0.039178 0.002015 0.000771 -0.000175 0.000015 18 H -0.006284 -0.033010 0.002077 0.002362 -0.000024 0.000006 19 O 0.003102 -0.032971 -0.000167 0.002955 0.000095 -0.000046 20 O 0.002955 -0.000165 -0.032997 0.003088 -0.000045 0.000092 21 C -0.000113 0.000364 0.000363 -0.000117 -0.000234 -0.000237 22 H 0.000462 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 23 H -0.000772 0.001404 0.001405 -0.000758 0.001125 0.001133 7 8 9 10 11 12 1 C -0.021727 0.000173 -0.036091 0.001386 0.006848 -0.036895 2 C 0.159152 -0.034831 -0.012659 0.002270 0.000278 0.361982 3 C -0.012640 0.002267 0.159088 -0.034810 0.361985 0.000279 4 C -0.036049 0.001385 -0.021658 0.000169 -0.036899 0.006847 5 H 0.000656 -0.000176 0.000523 0.000013 -0.000140 -0.007365 6 H 0.000524 0.000013 0.000660 -0.000176 -0.007364 -0.000140 7 C 4.932009 0.367981 0.471455 -0.040677 0.001637 -0.014493 8 H 0.367981 0.562682 -0.040673 -0.001619 -0.000062 -0.000546 9 C 0.471455 -0.040673 4.932044 0.367981 -0.014491 0.001639 10 H -0.040677 -0.001619 0.367981 0.562660 -0.000544 -0.000062 11 H 0.001637 -0.000062 -0.014491 -0.000544 0.607326 -0.000004 12 H -0.014493 -0.000546 0.001639 -0.000062 -0.000004 0.607352 13 C -0.012971 0.000143 -0.025140 -0.002539 -0.051159 0.005493 14 H 0.000640 -0.000583 -0.006422 0.008616 -0.001373 -0.000179 15 H 0.000493 0.000025 0.002911 -0.000343 -0.000892 -0.000119 16 C -0.025157 -0.002559 -0.012998 0.000141 0.005494 -0.051165 17 H -0.006431 0.008631 0.000644 -0.000589 -0.000179 -0.001358 18 H 0.002911 -0.000343 0.000494 0.000025 -0.000119 -0.000902 19 O 0.226612 -0.034816 -0.036305 0.002059 -0.000020 0.001666 20 O -0.036317 0.002057 0.226596 -0.034808 0.001674 -0.000020 21 C -0.053353 0.005552 -0.053325 0.005552 -0.000118 -0.000118 22 H 0.004159 0.000066 0.004158 0.000066 0.000001 0.000001 23 H 0.003749 -0.000345 0.003747 -0.000345 -0.000006 -0.000006 13 14 15 16 17 18 1 C -0.029291 0.000770 0.002372 -0.024932 0.004049 -0.006284 2 C -0.038512 0.002024 0.002067 0.365898 -0.039178 -0.033010 3 C 0.365920 -0.039130 -0.033049 -0.038500 0.002015 0.002077 4 C -0.024952 0.004052 -0.006303 -0.029321 0.000771 0.002362 5 H -0.000132 0.000015 0.000005 0.005177 -0.000175 -0.000024 6 H 0.005175 -0.000175 -0.000024 -0.000131 0.000015 0.000006 7 C -0.012971 0.000640 0.000493 -0.025157 -0.006431 0.002911 8 H 0.000143 -0.000583 0.000025 -0.002559 0.008631 -0.000343 9 C -0.025140 -0.006422 0.002911 -0.012998 0.000644 0.000494 10 H -0.002539 0.008616 -0.000343 0.000141 -0.000589 0.000025 11 H -0.051159 -0.001373 -0.000892 0.005494 -0.000179 -0.000119 12 H 0.005493 -0.000179 -0.000119 -0.051165 -0.001358 -0.000902 13 C 5.085996 0.359032 0.363285 0.334350 -0.030677 -0.035427 14 H 0.359032 0.627214 -0.042677 -0.030676 -0.012254 0.004900 15 H 0.363285 -0.042677 0.608980 -0.035455 0.004910 -0.011028 16 C 0.334350 -0.030676 -0.035455 5.086133 0.358999 0.363278 17 H -0.030677 -0.012254 0.004910 0.358999 0.627314 -0.042690 18 H -0.035427 0.004900 -0.011028 0.363278 -0.042690 0.608937 19 O 0.000257 -0.000005 -0.000001 0.000865 0.000187 -0.000042 20 O 0.000867 0.000186 -0.000042 0.000257 -0.000005 -0.000001 21 C -0.000034 -0.000011 0.000001 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 -0.000003 0.000002 -0.000039 -0.000003 0.000002 19 20 21 22 23 1 C 0.003102 0.002955 -0.000113 0.000462 -0.000772 2 C -0.032971 -0.000165 0.000364 -0.000134 0.001404 3 C -0.000167 -0.032997 0.000363 -0.000134 0.001405 4 C 0.002955 0.003088 -0.000117 0.000462 -0.000758 5 H 0.000095 -0.000045 -0.000234 -0.000005 0.001125 6 H -0.000046 0.000092 -0.000237 -0.000005 0.001133 7 C 0.226612 -0.036317 -0.053353 0.004159 0.003749 8 H -0.034816 0.002057 0.005552 0.000066 -0.000345 9 C -0.036305 0.226596 -0.053325 0.004158 0.003747 10 H 0.002059 -0.034808 0.005552 0.000066 -0.000345 11 H -0.000020 0.001674 -0.000118 0.000001 -0.000006 12 H 0.001666 -0.000020 -0.000118 0.000001 -0.000006 13 C 0.000257 0.000867 -0.000034 0.000005 -0.000039 14 H -0.000005 0.000186 -0.000011 0.000000 -0.000003 15 H -0.000001 -0.000042 0.000001 0.000000 0.000002 16 C 0.000865 0.000257 -0.000034 0.000005 -0.000039 17 H 0.000187 -0.000005 -0.000011 0.000000 -0.000003 18 H -0.000042 -0.000001 0.000001 0.000000 0.000002 19 O 8.234609 -0.040876 0.250639 -0.037537 -0.044665 20 O -0.040876 8.234622 0.250634 -0.037535 -0.044668 21 C 0.250639 0.250634 4.669285 0.355663 0.361527 22 H -0.037537 -0.037535 0.355663 0.620067 -0.059680 23 H -0.044665 -0.044668 0.361527 -0.059680 0.626116 Mulliken charges: 1 1 C -0.105775 2 C -0.157503 3 C -0.157471 4 C -0.105862 5 H 0.121514 6 H 0.121511 7 C 0.087837 8 H 0.165576 9 C 0.087819 10 H 0.165574 11 H 0.128126 12 H 0.128111 13 C -0.269650 14 H 0.126038 15 H 0.144882 16 C -0.269630 17 H 0.126016 18 H 0.144878 19 O -0.495596 20 O -0.495549 21 C 0.208121 22 H 0.149914 23 H 0.151118 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015740 2 C -0.029391 3 C -0.029345 4 C 0.015649 7 C 0.253413 9 C 0.253393 13 C 0.001270 16 C 0.001263 19 O -0.495596 20 O -0.495549 21 C 0.509152 APT charges: 1 1 C -0.497365 2 C -0.482313 3 C -0.482017 4 C -0.497423 5 H 0.489300 6 H 0.489195 7 C -0.353940 8 H 0.483394 9 C -0.353664 10 H 0.483197 11 H 0.466452 12 H 0.466573 13 C -0.946048 14 H 0.408002 15 H 0.557987 16 C -0.945768 17 H 0.407610 18 H 0.558223 19 O -0.332991 20 O -0.333049 21 C -0.524121 22 H 0.634410 23 H 0.304358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008066 2 C -0.015740 3 C -0.015565 4 C -0.008227 7 C 0.129454 9 C 0.129533 13 C 0.019940 16 C 0.020065 19 O -0.332991 20 O -0.333049 21 C 0.414647 Electronic spatial extent (au): = 1410.8474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4381 Y= 0.0001 Z= -0.6643 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6275 YY= -66.2825 ZZ= -62.7777 XY= -0.0019 XZ= 3.8729 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0649 YY= -1.7199 ZZ= 1.7848 XY= -0.0019 XZ= 3.8729 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3689 YYY= 0.0073 ZZZ= -3.1530 XYY= -4.3865 XXY= -0.0060 XXZ= 2.3042 XZZ= 9.7994 YZZ= -0.0012 YYZ= -2.9589 XYZ= -0.0083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6432 YYYY= -455.1745 ZZZZ= -374.2127 XXXY= -0.0317 XXXZ= 9.5912 YYYX= -0.0015 YYYZ= -0.0019 ZZZX= 10.5814 ZZZY= 0.0132 XXYY= -266.3653 XXZZ= -239.5774 YYZZ= -133.2993 XXYZ= -0.0101 YYXZ= 2.6203 ZZXY= 0.0075 N-N= 6.586100147888D+02 E-N=-2.482289368039D+03 KE= 4.957892886081D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163898 29.027119 2 O -19.163894 29.027160 3 O -10.286450 15.889739 4 O -10.242679 15.882573 5 O -10.242144 15.893709 6 O -10.187138 15.884670 7 O -10.187118 15.886359 8 O -10.186831 15.885208 9 O -10.186665 15.891332 10 O -10.168974 15.876888 11 O -10.168466 15.886272 12 O -1.082295 2.281171 13 O -0.993380 2.765540 14 O -0.837188 1.387792 15 O -0.757768 1.701606 16 O -0.738127 1.479145 17 O -0.733940 1.508653 18 O -0.638593 1.878907 19 O -0.608254 1.657694 20 O -0.605049 1.474978 21 O -0.588936 1.404255 22 O -0.528064 1.220326 23 O -0.500995 1.094675 24 O -0.491869 1.131607 25 O -0.473670 1.379757 26 O -0.455837 1.073657 27 O -0.443102 1.579234 28 O -0.425370 1.499288 29 O -0.410447 1.463112 30 O -0.399149 1.225076 31 O -0.392707 1.412678 32 O -0.383718 1.619100 33 O -0.360431 1.478238 34 O -0.355791 1.406904 35 O -0.342288 2.175361 36 O -0.331811 1.831590 37 O -0.323117 1.600022 38 O -0.319419 1.390307 39 O -0.273365 1.543076 40 O -0.198840 1.477137 41 O -0.186874 1.722726 42 V 0.005923 1.530638 43 V 0.019080 1.559256 44 V 0.078065 0.905421 45 V 0.101099 1.301768 46 V 0.106985 1.765978 47 V 0.113318 0.960071 48 V 0.129695 1.412865 49 V 0.136537 1.020832 50 V 0.141436 1.650391 51 V 0.145590 1.326892 52 V 0.165781 1.506731 53 V 0.171157 1.266009 54 V 0.177470 2.081435 55 V 0.186061 1.325590 56 V 0.194002 1.257345 57 V 0.201052 1.189911 58 V 0.204908 1.858090 59 V 0.242640 1.294971 60 V 0.243558 1.344056 61 V 0.246196 1.479825 62 V 0.309023 1.659770 63 V 0.313263 1.479089 64 V 0.327760 1.970028 65 V 0.360815 2.360391 66 V 0.434725 1.985519 67 V 0.467525 1.773476 68 V 0.477457 1.914299 69 V 0.497670 1.772917 70 V 0.506198 2.037335 71 V 0.524940 2.185409 72 V 0.535789 2.539144 73 V 0.537516 1.838458 74 V 0.567294 1.920636 75 V 0.568555 2.043397 76 V 0.577418 1.970602 77 V 0.583413 2.334024 78 V 0.604425 2.045830 79 V 0.641437 2.022154 80 V 0.652260 2.614585 81 V 0.659455 2.489619 82 V 0.688215 2.482741 83 V 0.702193 2.264556 84 V 0.726632 2.406851 85 V 0.744894 2.523290 86 V 0.774372 2.631246 87 V 0.775935 2.353963 88 V 0.801075 2.692937 89 V 0.816230 2.476461 90 V 0.837234 2.554667 91 V 0.837941 2.585401 92 V 0.848576 2.561232 93 V 0.848758 2.764115 94 V 0.863245 2.746215 95 V 0.864888 2.527285 96 V 0.880547 2.371472 97 V 0.884234 2.798413 98 V 0.892378 2.698874 99 V 0.893260 2.452560 100 V 0.907812 2.747624 101 V 0.938245 2.572547 102 V 0.944841 2.524008 103 V 0.954402 2.755034 104 V 0.962550 2.530597 105 V 0.982521 2.441037 106 V 1.029873 2.690115 107 V 1.064501 2.450892 108 V 1.086298 2.994290 109 V 1.122021 2.877495 110 V 1.144926 2.503109 111 V 1.147197 2.553836 112 V 1.196638 2.586011 113 V 1.224669 2.451476 114 V 1.231824 2.875762 115 V 1.245468 2.479140 116 V 1.297355 2.511362 117 V 1.344888 2.607613 118 V 1.374650 3.124360 119 V 1.431266 2.578101 120 V 1.440147 2.656576 121 V 1.463614 2.576194 122 V 1.476355 2.705770 123 V 1.480467 2.654407 124 V 1.543885 2.793776 125 V 1.580798 2.915910 126 V 1.633095 2.802688 127 V 1.652817 2.866642 128 V 1.657415 2.802494 129 V 1.710509 2.860720 130 V 1.726758 2.975224 131 V 1.756276 2.871080 132 V 1.763779 3.101108 133 V 1.787106 3.000142 134 V 1.854120 3.079406 135 V 1.867176 3.244013 136 V 1.890488 3.359182 137 V 1.904269 3.244849 138 V 1.937037 3.850765 139 V 1.971151 3.351468 140 V 1.985206 3.390106 141 V 1.994302 3.627109 142 V 2.017039 3.348490 143 V 2.027803 3.710355 144 V 2.029058 3.573537 145 V 2.070548 3.515300 146 V 2.094949 3.415797 147 V 2.120246 3.509914 148 V 2.152074 3.659968 149 V 2.172390 3.668806 150 V 2.198729 3.524723 151 V 2.241646 3.550341 152 V 2.248928 3.642963 153 V 2.288185 3.667263 154 V 2.297501 3.636248 155 V 2.319333 3.622447 156 V 2.328130 3.671513 157 V 2.367134 3.732898 158 V 2.407000 3.698409 159 V 2.410546 3.830584 160 V 2.447999 3.862711 161 V 2.458525 3.838757 162 V 2.462230 3.861162 163 V 2.515091 3.921218 164 V 2.548436 4.010652 165 V 2.594709 4.321011 166 V 2.632899 4.380296 167 V 2.658531 4.255659 168 V 2.685537 4.264955 169 V 2.695468 4.394578 170 V 2.700898 4.328676 171 V 2.735145 4.248700 172 V 2.755496 4.280738 173 V 2.839766 4.447271 174 V 2.853349 4.627163 175 V 2.869593 4.634605 176 V 2.939310 4.756102 177 V 3.125324 4.954288 178 V 3.132997 4.821426 179 V 4.015979 10.859609 180 V 4.118479 10.602666 181 V 4.151394 10.153252 182 V 4.247227 10.260136 183 V 4.287196 10.375297 184 V 4.390029 10.569019 185 V 4.421315 10.507718 186 V 4.464763 10.424794 187 V 4.521914 10.546747 188 V 4.645716 10.712691 189 V 4.892719 11.636746 Total kinetic energy from orbitals= 4.957892886081D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.792 -0.002 173.590 -16.429 0.001 165.694 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004967605 -0.015265276 0.013725781 2 6 0.011012633 -0.001634461 -0.018294285 3 6 0.011005191 0.001653260 -0.018304635 4 6 -0.004959573 0.015272217 0.013702621 5 1 0.001482179 0.000386686 -0.000143499 6 1 0.001480223 -0.000387620 -0.000139451 7 6 0.004298702 0.014659619 0.020478691 8 1 0.000342728 -0.003918303 -0.011749091 9 6 0.004288253 -0.014670379 0.020503353 10 1 0.000362266 0.003910333 -0.011766223 11 1 -0.001651555 -0.000159055 0.003612937 12 1 -0.001651185 0.000149499 0.003607330 13 6 -0.014069999 -0.008917823 -0.000072965 14 1 0.000771836 -0.000215952 0.004950563 15 1 0.005670111 0.002511683 -0.003765698 16 6 -0.014045597 0.008920550 -0.000114263 17 1 0.000767105 0.000232611 0.004947607 18 1 0.005671921 -0.002522201 -0.003745618 19 8 0.003974992 -0.018081134 -0.000473158 20 8 0.004025748 0.018073974 -0.000464123 21 6 -0.022871430 0.000006139 -0.021298757 22 1 0.000562445 -0.000003371 0.007628978 23 1 0.008500613 -0.000000997 -0.002826094 ------------------------------------------------------------------- Cartesian Forces: Max 0.022871430 RMS 0.009302528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015483275 RMS 0.003592395 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00022 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02904 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05194 0.05538 0.07204 0.07279 0.07504 Eigenvalues --- 0.07653 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10109 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12701 0.14578 0.18653 0.19125 Eigenvalues --- 0.23561 0.25503 0.25894 0.26150 0.28653 Eigenvalues --- 0.29814 0.29993 0.30414 0.31516 0.31911 Eigenvalues --- 0.32178 0.32741 0.33971 0.35270 0.35275 Eigenvalues --- 0.35974 0.36063 0.37418 0.38792 0.39130 Eigenvalues --- 0.41549 0.41731 0.43889 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55200 -0.55183 -0.18633 0.18621 0.14236 D67 R13 D33 D3 D34 1 -0.14226 0.13193 -0.12184 0.12182 -0.12043 RFO step: Lambda0=4.227769374D-03 Lambda=-1.19706934D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03931497 RMS(Int)= 0.00049752 Iteration 2 RMS(Cart)= 0.00048952 RMS(Int)= 0.00016113 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62358 0.01193 0.00000 -0.00449 -0.00463 2.61895 R2 2.66065 -0.01158 0.00000 0.00278 0.00249 2.66314 R3 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R4 4.04743 0.00082 0.00000 0.18372 0.18384 4.23128 R5 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05760 R6 2.85372 0.00361 0.00000 0.00562 0.00557 2.85929 R7 2.62354 0.01193 0.00000 -0.00447 -0.00461 2.61892 R8 4.04821 0.00083 0.00000 0.18350 0.18362 4.23183 R9 2.05832 -0.00042 0.00000 -0.00074 -0.00074 2.05758 R10 2.85365 0.00362 0.00000 0.00566 0.00561 2.85926 R11 2.05227 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.02817 0.00529 0.00000 0.00884 0.00884 2.03701 R13 2.64435 0.00250 0.00000 -0.02288 -0.02272 2.62163 R14 2.66732 -0.00893 0.00000 -0.03081 -0.03089 2.63643 R15 2.02811 0.00530 0.00000 0.00887 0.00887 2.03698 R16 2.66722 -0.00891 0.00000 -0.03073 -0.03082 2.63640 R17 2.08943 -0.00451 0.00000 -0.01016 -0.01016 2.07927 R18 2.10006 -0.00712 0.00000 -0.01747 -0.01747 2.08259 R19 2.91504 0.00339 0.00000 0.01877 0.01865 2.93369 R20 2.08944 -0.00450 0.00000 -0.01014 -0.01014 2.07929 R21 2.10002 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R22 2.74588 -0.01547 0.00000 -0.04366 -0.04346 2.70242 R23 2.74592 -0.01548 0.00000 -0.04372 -0.04352 2.70241 R24 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 R25 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 A1 2.06025 -0.00030 0.00000 0.00495 0.00479 2.06505 A2 2.10990 -0.00011 0.00000 -0.00751 -0.00759 2.10230 A3 2.09696 0.00015 0.00000 -0.00216 -0.00227 2.09469 A4 1.70237 0.00252 0.00000 0.00314 0.00315 1.70552 A5 2.09650 -0.00076 0.00000 -0.00752 -0.00766 2.08883 A6 2.09453 0.00006 0.00000 0.00590 0.00605 2.10057 A7 1.71233 0.00002 0.00000 0.00308 0.00326 1.71559 A8 1.66228 0.00102 0.00000 -0.01269 -0.01286 1.64942 A9 2.01599 -0.00079 0.00000 0.00427 0.00426 2.02025 A10 1.70236 0.00252 0.00000 0.00318 0.00319 1.70555 A11 2.09661 -0.00076 0.00000 -0.00755 -0.00769 2.08892 A12 2.09435 0.00006 0.00000 0.00587 0.00602 2.10037 A13 1.71215 0.00001 0.00000 0.00310 0.00328 1.71543 A14 1.66231 0.00103 0.00000 -0.01261 -0.01277 1.64954 A15 2.01612 -0.00078 0.00000 0.00427 0.00426 2.02038 A16 2.06024 -0.00029 0.00000 0.00497 0.00481 2.06504 A17 2.09696 0.00015 0.00000 -0.00215 -0.00227 2.09469 A18 2.10994 -0.00012 0.00000 -0.00751 -0.00760 2.10234 A19 1.53367 0.00224 0.00000 0.00104 0.00020 1.53387 A20 1.88248 -0.00060 0.00000 -0.00881 -0.00859 1.87389 A21 1.77911 0.00559 0.00000 0.01671 0.01662 1.79573 A22 2.29937 -0.00319 0.00000 -0.03805 -0.03813 2.26123 A23 1.94716 0.00303 0.00000 0.03843 0.03856 1.98572 A24 1.90615 -0.00307 0.00000 -0.00136 -0.00145 1.90470 A25 1.88262 -0.00063 0.00000 -0.00890 -0.00868 1.87394 A26 1.53335 0.00226 0.00000 0.00129 0.00045 1.53380 A27 1.77842 0.00560 0.00000 0.01685 0.01677 1.79519 A28 2.29947 -0.00319 0.00000 -0.03808 -0.03817 2.26130 A29 1.90625 -0.00306 0.00000 -0.00137 -0.00145 1.90480 A30 1.94739 0.00302 0.00000 0.03831 0.03844 1.98583 A31 1.93903 -0.00149 0.00000 -0.00836 -0.00829 1.93074 A32 1.87863 0.00170 0.00000 0.00322 0.00328 1.88191 A33 1.96888 -0.00151 0.00000 -0.00030 -0.00050 1.96838 A34 1.83858 -0.00054 0.00000 -0.00058 -0.00061 1.83798 A35 1.92720 0.00171 0.00000 0.00914 0.00913 1.93633 A36 1.90598 0.00023 0.00000 -0.00328 -0.00314 1.90284 A37 1.96889 -0.00150 0.00000 -0.00031 -0.00052 1.96837 A38 1.93895 -0.00149 0.00000 -0.00837 -0.00829 1.93065 A39 1.87877 0.00169 0.00000 0.00320 0.00326 1.88203 A40 1.92713 0.00171 0.00000 0.00919 0.00918 1.93631 A41 1.90604 0.00023 0.00000 -0.00331 -0.00317 1.90288 A42 1.83852 -0.00054 0.00000 -0.00057 -0.00060 1.83792 A43 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A44 1.86974 0.00119 0.00000 -0.00281 -0.00282 1.86692 A45 1.85871 0.00364 0.00000 0.01216 0.01207 1.87078 A46 1.88613 0.00076 0.00000 0.01878 0.01839 1.90453 A47 1.89742 0.00171 0.00000 0.01533 0.01503 1.91245 A48 1.88611 0.00076 0.00000 0.01879 0.01840 1.90450 A49 1.89741 0.00171 0.00000 0.01535 0.01505 1.91246 A50 2.03079 -0.00764 0.00000 -0.07378 -0.07370 1.95708 D1 -1.13622 0.00079 0.00000 -0.00656 -0.00635 -1.14258 D2 -2.95070 -0.00061 0.00000 -0.01009 -0.01004 -2.96074 D3 0.61845 0.00355 0.00000 -0.01818 -0.01815 0.60030 D4 1.81396 -0.00074 0.00000 -0.03452 -0.03436 1.77959 D5 -0.00052 -0.00214 0.00000 -0.03805 -0.03805 -0.03857 D6 -2.71455 0.00202 0.00000 -0.04615 -0.04616 -2.76071 D7 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D8 2.95143 -0.00154 0.00000 -0.02832 -0.02845 2.92298 D9 -2.95200 0.00155 0.00000 0.02836 0.02849 -2.92351 D10 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D11 -2.95368 -0.00331 0.00000 -0.04672 -0.04667 -3.00034 D12 0.99995 -0.00063 0.00000 -0.00378 -0.00367 0.99628 D13 -1.00595 0.00050 0.00000 -0.00646 -0.00622 -1.01217 D14 -0.82409 -0.00347 0.00000 -0.05299 -0.05303 -0.87712 D15 3.12954 -0.00079 0.00000 -0.01005 -0.01004 3.11950 D16 1.12364 0.00034 0.00000 -0.01273 -0.01259 1.11105 D17 1.21334 -0.00407 0.00000 -0.05069 -0.05075 1.16259 D18 -1.11622 -0.00138 0.00000 -0.00775 -0.00775 -1.12397 D19 -3.12212 -0.00025 0.00000 -0.01043 -0.01031 -3.13242 D20 -0.58773 -0.00301 0.00000 0.01892 0.01884 -0.56889 D21 -2.76240 -0.00298 0.00000 0.01349 0.01353 -2.74887 D22 1.51628 -0.00251 0.00000 0.01676 0.01677 1.53305 D23 1.18965 0.00059 0.00000 0.01614 0.01594 1.20558 D24 -0.98502 0.00062 0.00000 0.01071 0.01062 -0.97440 D25 -2.98952 0.00108 0.00000 0.01398 0.01386 -2.97566 D26 2.96254 0.00097 0.00000 0.01399 0.01387 2.97642 D27 0.78787 0.00100 0.00000 0.00856 0.00856 0.79643 D28 -1.21663 0.00147 0.00000 0.01184 0.01180 -1.20482 D29 1.13616 -0.00078 0.00000 0.00669 0.00648 1.14264 D30 -1.81414 0.00075 0.00000 0.03460 0.03444 -1.77970 D31 2.95045 0.00061 0.00000 0.01026 0.01021 2.96066 D32 0.00016 0.00214 0.00000 0.03817 0.03817 0.03832 D33 -0.61851 -0.00355 0.00000 0.01820 0.01816 -0.60035 D34 2.71438 -0.00202 0.00000 0.04610 0.04612 2.76050 D35 -0.99862 0.00062 0.00000 0.00375 0.00364 -0.99498 D36 2.95499 0.00331 0.00000 0.04665 0.04660 3.00159 D37 1.00713 -0.00050 0.00000 0.00646 0.00622 1.01335 D38 -3.12828 0.00078 0.00000 0.01004 0.01002 -3.11826 D39 0.82533 0.00347 0.00000 0.05294 0.05298 0.87831 D40 -1.12253 -0.00034 0.00000 0.01275 0.01260 -1.10993 D41 1.11737 0.00137 0.00000 0.00771 0.00772 1.12509 D42 -1.21220 0.00406 0.00000 0.05061 0.05068 -1.16153 D43 3.12312 0.00025 0.00000 0.01042 0.01030 3.13342 D44 2.76413 0.00297 0.00000 -0.01352 -0.01356 2.75057 D45 -1.51452 0.00251 0.00000 -0.01679 -0.01680 -1.53132 D46 0.58932 0.00301 0.00000 -0.01890 -0.01882 0.57050 D47 0.98677 -0.00063 0.00000 -0.01083 -0.01075 0.97602 D48 2.99131 -0.00109 0.00000 -0.01411 -0.01399 2.97732 D49 -1.18804 -0.00059 0.00000 -0.01621 -0.01601 -1.20405 D50 -0.78596 -0.00101 0.00000 -0.00876 -0.00875 -0.79471 D51 1.21858 -0.00147 0.00000 -0.01203 -0.01200 1.20658 D52 -2.96077 -0.00097 0.00000 -0.01413 -0.01401 -2.97479 D53 -0.00078 0.00001 0.00000 0.00004 0.00004 -0.00074 D54 1.80721 0.00090 0.00000 -0.02781 -0.02747 1.77974 D55 -1.92034 -0.00474 0.00000 -0.01450 -0.01445 -1.93479 D56 -1.80903 -0.00089 0.00000 0.02814 0.02780 -1.78122 D57 -0.00104 0.00001 0.00000 0.00029 0.00029 -0.00075 D58 2.55460 -0.00564 0.00000 0.01360 0.01332 2.56791 D59 1.91947 0.00474 0.00000 0.01445 0.01440 1.93388 D60 -2.55572 0.00564 0.00000 -0.01339 -0.01311 -2.56883 D61 -0.00009 0.00000 0.00000 -0.00008 -0.00008 -0.00017 D62 1.89180 0.00061 0.00000 0.01104 0.01112 1.90292 D63 -2.77784 0.00602 0.00000 0.02772 0.02780 -2.75003 D64 -0.09663 -0.00018 0.00000 0.01355 0.01346 -0.08317 D65 -1.89153 -0.00058 0.00000 -0.01087 -0.01095 -1.90248 D66 0.09677 0.00019 0.00000 -0.01342 -0.01332 0.08344 D67 2.77868 -0.00602 0.00000 -0.02782 -0.02791 2.75077 D68 -0.00108 0.00000 0.00000 -0.00002 -0.00002 -0.00110 D69 2.18004 -0.00177 0.00000 -0.00417 -0.00425 2.17579 D70 -2.08942 -0.00133 0.00000 -0.00160 -0.00164 -2.09106 D71 -2.18234 0.00176 0.00000 0.00415 0.00422 -2.17812 D72 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D73 2.01250 0.00044 0.00000 0.00258 0.00261 2.01511 D74 2.08703 0.00133 0.00000 0.00160 0.00164 2.08868 D75 -2.01504 -0.00044 0.00000 -0.00255 -0.00258 -2.01762 D76 -0.00131 0.00000 0.00000 0.00003 0.00003 -0.00128 D77 0.15293 0.00084 0.00000 -0.02013 -0.02014 0.13280 D78 2.17578 0.00393 0.00000 0.01697 0.01725 2.19302 D79 -1.88868 -0.00396 0.00000 -0.05229 -0.05251 -1.94119 D80 -0.15298 -0.00084 0.00000 0.02008 0.02009 -0.13290 D81 -2.17585 -0.00393 0.00000 -0.01702 -0.01729 -2.19313 D82 1.88863 0.00396 0.00000 0.05223 0.05245 1.94108 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.191151 0.001800 NO RMS Displacement 0.039271 0.001200 NO Predicted change in Energy=-3.999550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656879 0.704896 1.485577 2 6 0 -1.032344 1.362106 0.324634 3 6 0 -1.032025 -1.362011 0.325050 4 6 0 -0.656503 -0.704377 1.485718 5 1 0 -0.180297 1.248898 2.297097 6 1 0 -0.179482 -1.247959 2.297267 7 6 0 0.672543 0.693996 -0.963983 8 1 0 0.320619 1.380838 -1.716545 9 6 0 0.672321 -0.693313 -0.964487 10 1 0 0.319638 -1.379543 -1.717230 11 1 0 -0.880056 -2.436901 0.241045 12 1 0 -0.880952 2.437082 0.240581 13 6 0 -2.098618 -0.776444 -0.574294 14 1 0 -2.002209 -1.170369 -1.597132 15 1 0 -3.076851 -1.135241 -0.215322 16 6 0 -2.098244 0.775997 -0.575206 17 1 0 -2.000387 1.168662 -1.598403 18 1 0 -3.076743 1.135722 -0.217917 19 8 0 1.789457 1.150803 -0.263810 20 8 0 1.789162 -1.151103 -0.264867 21 6 0 2.441575 -0.000489 0.278723 22 1 0 3.493499 -0.000493 -0.037312 23 1 0 2.338152 -0.000969 1.370665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385888 0.000000 3 C 2.399930 2.724117 0.000000 4 C 1.409274 2.399943 1.385875 0.000000 5 H 1.087030 2.151607 3.381014 2.168039 0.000000 6 H 2.168038 3.380989 2.151622 1.087033 2.496857 7 C 2.787082 2.239094 2.965522 3.118148 3.416123 8 H 3.415550 2.448933 3.677088 3.944285 4.046931 9 C 3.118425 2.965208 2.239387 2.787364 3.890639 10 H 3.944166 3.676099 2.449123 3.415783 4.824257 11 H 3.386673 3.802976 1.088825 2.144953 4.278099 12 H 2.144922 1.088833 3.803033 3.386666 2.476278 13 C 2.918227 2.553117 1.513053 2.515659 4.003356 14 H 3.850926 3.323741 2.161658 3.395886 4.933279 15 H 3.483594 3.272354 2.127144 2.989526 4.515130 16 C 2.515833 1.513069 2.553108 2.918482 3.486012 17 H 3.395736 2.161620 3.322906 3.850468 4.300476 18 H 2.990525 2.127246 3.273279 3.485097 3.837643 19 O 3.040353 2.890238 3.823839 3.533449 3.232305 20 O 3.534389 3.824216 2.889910 3.040623 4.025225 21 C 3.399188 3.731874 3.731190 3.398585 3.536808 22 H 4.476874 4.740352 4.739768 4.476337 4.528490 23 H 3.079231 3.783173 3.782041 3.078307 2.960241 6 7 8 9 10 6 H 0.000000 7 C 3.890101 0.000000 8 H 4.824040 1.077939 0.000000 9 C 3.416465 1.387309 2.234141 0.000000 10 H 4.047544 2.234164 2.760381 1.077924 0.000000 11 H 2.476375 3.696643 4.455211 2.627409 2.528262 12 H 4.278029 2.627293 2.527799 3.696514 4.454331 13 C 3.485867 3.161232 3.436759 2.799512 2.741896 14 H 4.300546 3.321300 3.452310 2.789433 2.334342 15 H 3.836737 4.238461 4.486326 3.848745 3.721767 16 C 4.003641 2.799131 2.742150 3.160133 3.434636 17 H 4.932747 2.787894 2.333676 3.318459 3.448186 18 H 4.516879 3.848231 3.721295 4.237713 4.484407 19 O 4.023667 1.395138 2.078663 2.267091 3.267330 20 O 3.232564 2.267154 3.267218 1.395124 2.078711 21 C 3.535624 2.270705 3.222982 2.270646 3.223078 22 H 4.527385 3.049398 3.846436 3.049377 3.846726 23 H 2.958387 2.950899 3.938362 2.950807 3.938268 11 12 13 14 15 11 H 0.000000 12 H 4.873983 0.000000 13 C 2.215127 3.531782 0.000000 14 H 2.498444 4.200966 1.100304 0.000000 15 H 2.593935 4.217974 1.102059 1.750853 0.000000 16 C 3.531708 2.215065 1.552442 2.200431 2.177158 17 H 4.199856 2.498778 2.200429 2.339032 2.894763 18 H 4.218970 2.593310 2.177180 2.893945 2.270964 19 O 4.500311 3.006660 4.350610 4.641370 5.376736 20 O 3.005653 4.501117 3.918029 4.018680 4.866291 21 C 4.119558 4.120969 4.684346 4.963332 5.655507 22 H 5.014135 5.015457 5.671175 5.831334 6.669995 23 H 4.191260 4.193305 4.906032 5.386469 5.755361 16 17 18 19 20 16 C 0.000000 17 H 1.100315 0.000000 18 H 1.102051 1.750820 0.000000 19 O 3.918120 4.018006 4.866439 0.000000 20 O 4.349937 4.638999 5.376690 2.301906 0.000000 21 C 4.684237 4.962010 5.655922 1.430061 1.430051 22 H 5.670966 5.829813 6.670209 2.068948 2.068925 23 H 4.906292 5.385752 5.756452 2.073440 2.073442 21 22 23 21 C 0.000000 22 H 1.098373 0.000000 23 H 1.096829 1.821325 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700448 0.705033 1.465404 2 6 0 -1.042449 1.362093 0.294082 3 6 0 -1.042006 -1.362023 0.294815 4 6 0 -0.700005 -0.704241 1.465715 5 1 0 -0.247395 1.249151 2.290215 6 1 0 -0.246462 -1.247706 2.290690 7 6 0 0.698777 0.693930 -0.944964 8 1 0 0.368577 1.380670 -1.707400 9 6 0 0.698639 -0.693379 -0.945317 10 1 0 0.367754 -1.379711 -1.707801 11 1 0 -0.887634 -2.436914 0.215330 12 1 0 -0.888758 2.437068 0.214291 13 6 0 -2.082360 -0.776614 -0.634856 14 1 0 -1.956595 -1.170647 -1.654459 15 1 0 -3.070480 -1.135421 -0.304086 16 6 0 -2.082037 0.775828 -0.635932 17 1 0 -1.954854 1.168384 -1.655941 18 1 0 -3.070411 1.135541 -0.306933 19 8 0 1.795098 1.150875 -0.213055 20 8 0 1.794949 -1.151031 -0.213860 21 6 0 2.431424 -0.000322 0.348113 22 1 0 3.491990 -0.000306 0.062420 23 1 0 2.296683 -0.000687 1.436634 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376129 1.0404821 0.9660155 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9200690046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000057 0.013850 -0.000024 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489122529 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002929544 -0.004713333 0.004943423 2 6 0.004619115 -0.000721590 -0.006818946 3 6 0.004620486 0.000733391 -0.006826690 4 6 -0.002925228 0.004713150 0.004935913 5 1 0.000909822 0.000056696 -0.000293853 6 1 0.000908892 -0.000056578 -0.000292455 7 6 0.000444139 0.006642790 0.006954704 8 1 0.000147433 -0.002436786 -0.004628621 9 6 0.000427301 -0.006651976 0.006970258 10 1 0.000162324 0.002434283 -0.004636261 11 1 -0.000908598 -0.000173657 0.001929776 12 1 -0.000905752 0.000170600 0.001926004 13 6 -0.004732498 -0.002879819 0.000230980 14 1 0.000436275 -0.000032041 0.001382247 15 1 0.001479308 0.000604467 -0.001117552 16 6 -0.004724165 0.002880815 0.000215335 17 1 0.000433371 0.000038335 0.001382686 18 1 0.001480395 -0.000608912 -0.001110517 19 8 0.001786296 -0.004433463 -0.000187212 20 8 0.001801203 0.004431720 -0.000190177 21 6 -0.005962867 0.000002927 -0.006588402 22 1 0.000465963 -0.000001230 0.002490517 23 1 0.002966327 0.000000211 -0.000671159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006970258 RMS 0.003213121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003896398 RMS 0.001175616 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00022 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02882 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05490 0.07203 0.07279 0.07504 Eigenvalues --- 0.07640 0.07910 0.08526 0.09237 0.09514 Eigenvalues --- 0.09550 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14575 0.18650 0.19103 Eigenvalues --- 0.23559 0.25516 0.25893 0.26143 0.28657 Eigenvalues --- 0.29813 0.29991 0.30415 0.31516 0.31911 Eigenvalues --- 0.32140 0.32741 0.33971 0.35270 0.35275 Eigenvalues --- 0.35974 0.36065 0.37513 0.38792 0.39128 Eigenvalues --- 0.41547 0.41747 0.43870 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.55913 -0.55903 -0.17958 0.17948 0.14574 D67 R13 D33 D3 D34 1 -0.14564 0.12718 -0.11962 0.11961 -0.11608 RFO step: Lambda0=5.934777328D-04 Lambda=-2.36992157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507018 RMS(Int)= 0.00048859 Iteration 2 RMS(Cart)= 0.00053796 RMS(Int)= 0.00009796 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61895 0.00390 0.00000 -0.00452 -0.00457 2.61438 R2 2.66314 -0.00349 0.00000 0.00358 0.00347 2.66662 R3 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R4 4.23128 0.00084 0.00000 0.11124 0.11127 4.34255 R5 2.05760 -0.00011 0.00000 -0.00005 -0.00005 2.05755 R6 2.85929 0.00122 0.00000 0.00295 0.00294 2.86223 R7 2.61892 0.00390 0.00000 -0.00446 -0.00451 2.61442 R8 4.23183 0.00084 0.00000 0.11009 0.11012 4.34195 R9 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R10 2.85926 0.00122 0.00000 0.00299 0.00298 2.86224 R11 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R12 2.03701 0.00163 0.00000 0.00457 0.00457 2.04158 R13 2.62163 0.00191 0.00000 -0.00997 -0.00990 2.61173 R14 2.63643 -0.00146 0.00000 -0.01145 -0.01147 2.62496 R15 2.03698 0.00163 0.00000 0.00461 0.00461 2.04159 R16 2.63640 -0.00146 0.00000 -0.01133 -0.01135 2.62505 R17 2.07927 -0.00123 0.00000 -0.00382 -0.00382 2.07545 R18 2.08259 -0.00187 0.00000 -0.00630 -0.00630 2.07629 R19 2.93369 0.00109 0.00000 0.01023 0.01021 2.94390 R20 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07547 R21 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R22 2.70242 -0.00359 0.00000 -0.01187 -0.01183 2.69059 R23 2.70241 -0.00359 0.00000 -0.01191 -0.01187 2.69053 R24 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07828 R25 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 A1 2.06505 -0.00011 0.00000 0.00320 0.00314 2.06818 A2 2.10230 -0.00008 0.00000 -0.00574 -0.00590 2.09640 A3 2.09469 0.00005 0.00000 -0.00333 -0.00352 2.09117 A4 1.70552 0.00112 0.00000 0.00229 0.00232 1.70784 A5 2.08883 -0.00032 0.00000 -0.00966 -0.00976 2.07908 A6 2.10057 -0.00010 0.00000 0.00314 0.00320 2.10377 A7 1.71559 0.00007 0.00000 0.01322 0.01331 1.72890 A8 1.64942 0.00032 0.00000 -0.00919 -0.00927 1.64015 A9 2.02025 -0.00020 0.00000 0.00409 0.00413 2.02438 A10 1.70555 0.00112 0.00000 0.00249 0.00252 1.70807 A11 2.08892 -0.00032 0.00000 -0.00973 -0.00984 2.07908 A12 2.10037 -0.00011 0.00000 0.00311 0.00317 2.10354 A13 1.71543 0.00006 0.00000 0.01328 0.01337 1.72880 A14 1.64954 0.00033 0.00000 -0.00903 -0.00911 1.64043 A15 2.02038 -0.00020 0.00000 0.00402 0.00405 2.02443 A16 2.06504 -0.00011 0.00000 0.00315 0.00309 2.06813 A17 2.09469 0.00005 0.00000 -0.00331 -0.00351 2.09118 A18 2.10234 -0.00008 0.00000 -0.00572 -0.00589 2.09646 A19 1.53387 0.00094 0.00000 0.00989 0.00952 1.54338 A20 1.87389 -0.00033 0.00000 -0.00530 -0.00523 1.86865 A21 1.79573 0.00236 0.00000 0.01198 0.01198 1.80771 A22 2.26123 -0.00151 0.00000 -0.03777 -0.03773 2.22350 A23 1.98572 0.00117 0.00000 0.02812 0.02807 2.01378 A24 1.90470 -0.00104 0.00000 0.00234 0.00221 1.90691 A25 1.87394 -0.00034 0.00000 -0.00513 -0.00506 1.86888 A26 1.53380 0.00095 0.00000 0.01034 0.00998 1.54378 A27 1.79519 0.00237 0.00000 0.01221 0.01221 1.80739 A28 2.26130 -0.00151 0.00000 -0.03796 -0.03792 2.22338 A29 1.90480 -0.00104 0.00000 0.00223 0.00210 1.90689 A30 1.98583 0.00117 0.00000 0.02796 0.02789 2.01372 A31 1.93074 -0.00058 0.00000 -0.00583 -0.00580 1.92494 A32 1.88191 0.00060 0.00000 0.00304 0.00306 1.88497 A33 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96856 A34 1.83798 -0.00014 0.00000 0.00029 0.00028 1.83826 A35 1.93633 0.00054 0.00000 0.00174 0.00174 1.93807 A36 1.90284 0.00005 0.00000 0.00066 0.00069 1.90353 A37 1.96837 -0.00044 0.00000 0.00027 0.00019 1.96856 A38 1.93065 -0.00058 0.00000 -0.00581 -0.00578 1.92487 A39 1.88203 0.00060 0.00000 0.00301 0.00304 1.88507 A40 1.93631 0.00054 0.00000 0.00177 0.00177 1.93809 A41 1.90288 0.00005 0.00000 0.00063 0.00066 1.90354 A42 1.83792 -0.00013 0.00000 0.00029 0.00028 1.83820 A43 1.86697 0.00056 0.00000 -0.00232 -0.00278 1.86420 A44 1.86692 0.00056 0.00000 -0.00230 -0.00275 1.86417 A45 1.87078 0.00096 0.00000 0.00815 0.00776 1.87854 A46 1.90453 0.00032 0.00000 0.00996 0.00990 1.91443 A47 1.91245 0.00062 0.00000 0.00440 0.00444 1.91689 A48 1.90450 0.00032 0.00000 0.00997 0.00991 1.91442 A49 1.91246 0.00062 0.00000 0.00445 0.00449 1.91695 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.14258 0.00029 0.00000 -0.00341 -0.00333 -1.14590 D2 -2.96074 -0.00040 0.00000 -0.01777 -0.01770 -2.97844 D3 0.60030 0.00134 0.00000 -0.01212 -0.01211 0.58819 D4 1.77959 -0.00043 0.00000 -0.03383 -0.03377 1.74583 D5 -0.03857 -0.00112 0.00000 -0.04819 -0.04814 -0.08671 D6 -2.76071 0.00062 0.00000 -0.04254 -0.04255 -2.80327 D7 -0.00035 0.00000 0.00000 0.00018 0.00018 -0.00018 D8 2.92298 -0.00073 0.00000 -0.03053 -0.03059 2.89239 D9 -2.92351 0.00073 0.00000 0.03078 0.03083 -2.89268 D10 -0.00018 0.00000 0.00000 0.00007 0.00007 -0.00011 D11 -3.00034 -0.00161 0.00000 -0.04070 -0.04069 -3.04104 D12 0.99628 -0.00027 0.00000 -0.00284 -0.00280 0.99348 D13 -1.01217 -0.00004 0.00000 -0.00876 -0.00858 -1.02075 D14 -0.87712 -0.00164 0.00000 -0.04687 -0.04688 -0.92401 D15 3.11950 -0.00030 0.00000 -0.00901 -0.00899 3.11051 D16 1.11105 -0.00007 0.00000 -0.01493 -0.01477 1.09628 D17 1.16259 -0.00176 0.00000 -0.04240 -0.04245 1.12014 D18 -1.12397 -0.00043 0.00000 -0.00455 -0.00456 -1.12853 D19 -3.13242 -0.00020 0.00000 -0.01047 -0.01034 3.14042 D20 -0.56889 -0.00117 0.00000 0.01223 0.01221 -0.55668 D21 -2.74887 -0.00111 0.00000 0.01419 0.01419 -2.73468 D22 1.53305 -0.00098 0.00000 0.01522 0.01521 1.54826 D23 1.20558 0.00032 0.00000 0.00991 0.00986 1.21545 D24 -0.97440 0.00039 0.00000 0.01187 0.01185 -0.96255 D25 -2.97566 0.00051 0.00000 0.01290 0.01286 -2.96279 D26 2.97642 0.00053 0.00000 0.02084 0.02083 2.99725 D27 0.79643 0.00059 0.00000 0.02280 0.02282 0.81925 D28 -1.20482 0.00072 0.00000 0.02383 0.02383 -1.18099 D29 1.14264 -0.00029 0.00000 0.00351 0.00342 1.14606 D30 -1.77970 0.00043 0.00000 0.03404 0.03397 -1.74573 D31 2.96066 0.00040 0.00000 0.01804 0.01797 2.97863 D32 0.03832 0.00112 0.00000 0.04857 0.04852 0.08684 D33 -0.60035 -0.00134 0.00000 0.01190 0.01189 -0.58845 D34 2.76050 -0.00062 0.00000 0.04243 0.04244 2.80294 D35 -0.99498 0.00027 0.00000 0.00261 0.00257 -0.99241 D36 3.00159 0.00161 0.00000 0.04046 0.04046 3.04204 D37 1.01335 0.00004 0.00000 0.00858 0.00840 1.02175 D38 -3.11826 0.00030 0.00000 0.00879 0.00877 -3.10949 D39 0.87831 0.00164 0.00000 0.04665 0.04666 0.92497 D40 -1.10993 0.00007 0.00000 0.01477 0.01461 -1.09532 D41 1.12509 0.00043 0.00000 0.00436 0.00437 1.12946 D42 -1.16153 0.00176 0.00000 0.04221 0.04226 -1.11927 D43 3.13342 0.00019 0.00000 0.01033 0.01020 -3.13956 D44 2.75057 0.00111 0.00000 -0.01432 -0.01432 2.73625 D45 -1.53132 0.00098 0.00000 -0.01533 -0.01532 -1.54664 D46 0.57050 0.00117 0.00000 -0.01229 -0.01227 0.55823 D47 0.97602 -0.00039 0.00000 -0.01233 -0.01230 0.96372 D48 2.97732 -0.00052 0.00000 -0.01334 -0.01331 2.96401 D49 -1.20405 -0.00033 0.00000 -0.01031 -0.01025 -1.21430 D50 -0.79471 -0.00059 0.00000 -0.02339 -0.02341 -0.81812 D51 1.20658 -0.00072 0.00000 -0.02441 -0.02442 1.18217 D52 -2.97479 -0.00053 0.00000 -0.02137 -0.02136 -2.99615 D53 -0.00074 0.00000 0.00000 0.00014 0.00013 -0.00060 D54 1.77974 0.00026 0.00000 -0.00900 -0.00895 1.77079 D55 -1.93479 -0.00208 0.00000 -0.01251 -0.01248 -1.94726 D56 -1.78122 -0.00025 0.00000 0.00996 0.00990 -1.77133 D57 -0.00075 0.00000 0.00000 0.00082 0.00082 0.00007 D58 2.56791 -0.00234 0.00000 -0.00269 -0.00271 2.56520 D59 1.93388 0.00208 0.00000 0.01248 0.01244 1.94632 D60 -2.56883 0.00234 0.00000 0.00335 0.00336 -2.56547 D61 -0.00017 0.00000 0.00000 -0.00016 -0.00017 -0.00034 D62 1.90292 0.00033 0.00000 0.03273 0.03270 1.93562 D63 -2.75003 0.00275 0.00000 0.05646 0.05670 -2.69333 D64 -0.08317 -0.00001 0.00000 0.03205 0.03194 -0.05123 D65 -1.90248 -0.00032 0.00000 -0.03273 -0.03270 -1.93518 D66 0.08344 0.00001 0.00000 -0.03179 -0.03168 0.05176 D67 2.75077 -0.00275 0.00000 -0.05701 -0.05728 2.69349 D68 -0.00110 0.00000 0.00000 0.00008 0.00008 -0.00102 D69 2.17579 -0.00068 0.00000 -0.00602 -0.00604 2.16975 D70 -2.09106 -0.00051 0.00000 -0.00430 -0.00431 -2.09537 D71 -2.17812 0.00068 0.00000 0.00624 0.00627 -2.17186 D72 -0.00123 0.00000 0.00000 0.00014 0.00014 -0.00109 D73 2.01511 0.00017 0.00000 0.00186 0.00187 2.01698 D74 2.08868 0.00051 0.00000 0.00452 0.00453 2.09320 D75 -2.01762 -0.00017 0.00000 -0.00158 -0.00160 -2.01922 D76 -0.00128 0.00000 0.00000 0.00013 0.00013 -0.00115 D77 0.13280 0.00015 0.00000 -0.05050 -0.05049 0.08230 D78 2.19302 0.00124 0.00000 -0.02880 -0.02876 2.16426 D79 -1.94119 -0.00148 0.00000 -0.06293 -0.06291 -2.00410 D80 -0.13290 -0.00015 0.00000 0.05040 0.05039 -0.08250 D81 -2.19313 -0.00124 0.00000 0.02871 0.02867 -2.16447 D82 1.94108 0.00148 0.00000 0.06280 0.06278 2.00386 Item Value Threshold Converged? Maximum Force 0.003896 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.217671 0.001800 NO RMS Displacement 0.035045 0.001200 NO Predicted change in Energy=-9.732129D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706128 0.705854 1.509592 2 6 0 -1.065828 1.365751 0.348067 3 6 0 -1.065321 -1.365501 0.348323 4 6 0 -0.705751 -0.705258 1.509715 5 1 0 -0.213688 1.246746 2.314267 6 1 0 -0.212934 -1.245755 2.314425 7 6 0 0.701643 0.691202 -0.956437 8 1 0 0.339489 1.347585 -1.734368 9 6 0 0.701316 -0.690867 -0.956711 10 1 0 0.338866 -1.346668 -1.735003 11 1 0 -0.922931 -2.443134 0.285632 12 1 0 -0.923821 2.443427 0.285203 13 6 0 -2.110503 -0.779076 -0.577858 14 1 0 -1.982905 -1.173945 -1.594724 15 1 0 -3.095500 -1.137636 -0.248591 16 6 0 -2.110252 0.778772 -0.578607 17 1 0 -1.981421 1.172645 -1.595715 18 1 0 -3.095511 1.137969 -0.250818 19 8 0 1.813527 1.148946 -0.260953 20 8 0 1.813265 -1.149405 -0.261755 21 6 0 2.486439 -0.000503 0.242204 22 1 0 3.529985 -0.000514 -0.104953 23 1 0 2.453338 -0.000844 1.338915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383470 0.000000 3 C 2.401682 2.731252 0.000000 4 C 1.411112 2.401700 1.383489 0.000000 5 H 1.087457 2.146217 3.378468 2.167890 0.000000 6 H 2.167895 3.378454 2.146267 1.087457 2.492500 7 C 2.839601 2.297978 3.009083 3.164296 3.441506 8 H 3.468199 2.512326 3.697556 3.978789 4.087495 9 C 3.164550 3.009140 2.297661 2.839596 3.910355 10 H 3.978977 3.697238 2.512437 3.468549 4.840217 11 H 3.385441 3.812077 1.088806 2.136764 4.270082 12 H 2.136745 1.088808 3.812078 3.385440 2.460373 13 C 2.921426 2.559095 1.514632 2.517288 4.008272 14 H 3.847153 3.326489 2.157333 3.389445 4.926468 15 H 3.492673 3.277578 2.128346 2.998249 4.534133 16 C 2.517431 1.514626 2.559098 2.921654 3.490656 17 H 3.389277 2.157288 3.325764 3.846759 4.291658 18 H 2.999153 2.128417 3.278415 3.493983 3.859585 19 O 3.111241 2.951032 3.870584 3.594454 3.278859 20 O 3.595413 3.871314 2.950448 3.111400 4.060291 21 C 3.506806 3.807421 3.806504 3.506186 3.624880 22 H 4.588068 4.815953 4.815131 4.587513 4.628539 23 H 3.242033 3.903061 3.901861 3.241175 3.101744 6 7 8 9 10 6 H 0.000000 7 C 3.909833 0.000000 8 H 4.839763 1.080357 0.000000 9 C 3.441524 1.382069 2.211551 0.000000 10 H 4.088097 2.211489 2.694253 1.080362 0.000000 11 H 2.460451 3.742464 4.477014 2.692960 2.622467 12 H 4.270031 2.693343 2.622115 3.742622 4.476654 13 C 3.490538 3.195810 3.444221 2.838597 2.767771 14 H 4.291783 3.330613 3.430908 2.800976 2.332409 15 H 3.858748 4.273639 4.492549 3.888039 3.748064 16 C 4.008511 2.838517 2.767772 3.194952 3.442808 17 H 4.925992 2.799874 2.331620 3.328376 3.427838 18 H 4.535621 3.887914 3.747543 4.273034 4.491233 19 O 4.058782 1.389070 2.093608 2.259647 3.252005 20 O 3.278943 2.259673 3.252009 1.389119 2.093615 21 C 3.623722 2.258471 3.214587 2.258465 3.214588 22 H 4.627468 3.033648 3.827745 3.033719 3.827850 23 H 3.100069 2.969176 3.966319 2.969110 3.966258 11 12 13 14 15 11 H 0.000000 12 H 4.886561 0.000000 13 C 2.219241 3.540849 0.000000 14 H 2.504021 4.212027 1.098281 0.000000 15 H 2.590324 4.221983 1.098727 1.746785 0.000000 16 C 3.540807 2.219204 1.557847 2.204952 2.179963 17 H 4.211143 2.504248 2.204974 2.346591 2.897121 18 H 4.222817 2.589937 2.179967 2.896364 2.275606 19 O 4.548626 3.076855 4.383572 4.646253 5.415455 20 O 3.075733 4.549642 3.953861 4.023470 4.908797 21 C 4.194298 4.195773 4.733978 4.972555 5.717691 22 H 5.093861 5.095239 5.713572 5.829950 6.723893 23 H 4.298067 4.299997 5.010819 5.446344 5.882353 16 17 18 19 20 16 C 0.000000 17 H 1.098291 0.000000 18 H 1.098728 1.746753 0.000000 19 O 3.953982 4.022907 4.909060 0.000000 20 O 4.383178 4.644460 5.415559 2.298352 0.000000 21 C 4.733980 4.971518 5.718159 1.423802 1.423768 22 H 5.713485 5.828746 6.724182 2.071672 2.071634 23 H 5.011092 5.445752 5.883355 2.071462 2.071480 21 22 23 21 C 0.000000 22 H 1.099776 0.000000 23 H 1.097210 1.801090 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772119 0.706150 1.471536 2 6 0 -1.080151 1.365704 0.295061 3 6 0 -1.079296 -1.365548 0.296043 4 6 0 -0.771562 -0.704962 1.472040 5 1 0 -0.315842 1.247315 2.297076 6 1 0 -0.314768 -1.245185 2.297910 7 6 0 0.743407 0.691079 -0.929774 8 1 0 0.415947 1.347215 -1.723138 9 6 0 0.743274 -0.690990 -0.929706 10 1 0 0.415708 -1.347039 -1.723106 11 1 0 -0.934130 -2.443177 0.239992 12 1 0 -0.935643 2.443384 0.238265 13 6 0 -2.082544 -0.779505 -0.675635 14 1 0 -1.910019 -1.174612 -1.685757 15 1 0 -3.081101 -1.138123 -0.390189 16 6 0 -2.082466 0.778342 -0.676774 17 1 0 -1.908802 1.171978 -1.687286 18 1 0 -3.081312 1.137481 -0.393000 19 8 0 1.823363 1.149158 -0.185883 20 8 0 1.823439 -1.149194 -0.186104 21 6 0 2.473500 -0.000069 0.346856 22 1 0 3.531388 -0.000018 0.046220 23 1 0 2.391898 -0.000139 1.441028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281849 1.0116817 0.9432215 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1595316773 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000081 0.008541 -0.000036 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490148817 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392601 -0.000461372 0.000598166 2 6 0.000539337 0.000000112 -0.000941141 3 6 0.000536933 0.000005912 -0.000933466 4 6 -0.000395090 0.000457634 0.000589775 5 1 -0.000031436 -0.000000671 0.000052748 6 1 -0.000031244 0.000000390 0.000053085 7 6 -0.000673588 0.001223050 0.000493656 8 1 0.000239039 -0.000255490 -0.000524909 9 6 -0.000664912 -0.001227043 0.000490146 10 1 0.000239434 0.000254344 -0.000522842 11 1 -0.000219786 -0.000046041 0.000260498 12 1 -0.000221313 0.000046685 0.000262044 13 6 -0.000501005 -0.000108813 0.000203897 14 1 0.000091444 0.000020327 0.000022606 15 1 -0.000050723 -0.000022617 -0.000075945 16 6 -0.000503935 0.000109938 0.000202522 17 1 0.000089952 -0.000018837 0.000022887 18 1 -0.000049717 0.000021382 -0.000074801 19 8 0.000626745 -0.000157061 0.000094358 20 8 0.000624002 0.000156921 0.000094076 21 6 0.000493197 0.000000682 0.000082092 22 1 0.000063474 0.000000406 -0.000240961 23 1 0.000191794 0.000000163 -0.000208490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001227043 RMS 0.000400786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850943 RMS 0.000235848 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00022 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02297 Eigenvalues --- 0.02371 0.02528 0.02840 0.03204 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05464 0.07199 0.07242 0.07503 Eigenvalues --- 0.07569 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09512 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19026 Eigenvalues --- 0.23548 0.25511 0.25892 0.26124 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31516 0.31909 Eigenvalues --- 0.32088 0.32739 0.33969 0.35270 0.35274 Eigenvalues --- 0.35973 0.36064 0.37504 0.38792 0.39113 Eigenvalues --- 0.41541 0.41741 0.43854 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.56223 -0.56205 0.17456 -0.17452 -0.15432 D63 R13 D33 D3 D20 1 0.15426 0.12449 -0.11766 0.11759 -0.11194 RFO step: Lambda0=7.399080345D-06 Lambda=-1.89439569D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396206 RMS(Int)= 0.00047425 Iteration 2 RMS(Cart)= 0.00056854 RMS(Int)= 0.00011857 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.00051 0.00000 -0.00028 -0.00030 2.61408 R2 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R3 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R4 4.34255 0.00050 0.00000 0.01981 0.01981 4.36236 R5 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R6 2.86223 0.00019 0.00000 0.00070 0.00073 2.86295 R7 2.61442 0.00050 0.00000 -0.00046 -0.00048 2.61394 R8 4.34195 0.00050 0.00000 0.02289 0.02289 4.36484 R9 2.05755 0.00000 0.00000 0.00014 0.00014 2.05768 R10 2.86224 0.00019 0.00000 0.00058 0.00060 2.86284 R11 2.05500 0.00002 0.00000 0.00002 0.00002 2.05501 R12 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R13 2.61173 0.00085 0.00000 0.00046 0.00046 2.61219 R14 2.62496 0.00072 0.00000 0.00095 0.00096 2.62592 R15 2.04159 0.00014 0.00000 0.00085 0.00085 2.04244 R16 2.62505 0.00072 0.00000 0.00055 0.00055 2.62560 R17 2.07545 -0.00002 0.00000 0.00007 0.00007 2.07552 R18 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07547 -0.00002 0.00000 0.00004 0.00004 2.07551 R21 2.07629 0.00003 0.00000 0.00011 0.00011 2.07641 R22 2.69059 0.00007 0.00000 -0.00014 -0.00016 2.69044 R23 2.69053 0.00008 0.00000 0.00011 0.00009 2.69062 R24 2.07828 0.00014 0.00000 0.00205 0.00205 2.08033 R25 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 A1 2.06818 -0.00001 0.00000 0.00055 0.00057 2.06875 A2 2.09640 0.00003 0.00000 0.00041 0.00040 2.09680 A3 2.09117 -0.00003 0.00000 -0.00044 -0.00045 2.09072 A4 1.70784 0.00034 0.00000 0.00014 0.00017 1.70801 A5 2.07908 -0.00001 0.00000 -0.00179 -0.00183 2.07725 A6 2.10377 -0.00013 0.00000 -0.00004 -0.00005 2.10372 A7 1.72890 -0.00001 0.00000 0.00564 0.00565 1.73456 A8 1.64015 -0.00002 0.00000 -0.00060 -0.00064 1.63951 A9 2.02438 0.00000 0.00000 -0.00025 -0.00022 2.02416 A10 1.70807 0.00034 0.00000 -0.00066 -0.00063 1.70744 A11 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A12 2.10354 -0.00013 0.00000 0.00050 0.00050 2.10404 A13 1.72880 -0.00001 0.00000 0.00575 0.00576 1.73456 A14 1.64043 -0.00002 0.00000 -0.00142 -0.00147 1.63896 A15 2.02443 0.00000 0.00000 -0.00022 -0.00019 2.02424 A16 2.06813 0.00000 0.00000 0.00076 0.00078 2.06891 A17 2.09118 -0.00003 0.00000 -0.00049 -0.00051 2.09067 A18 2.09646 0.00003 0.00000 0.00029 0.00028 2.09673 A19 1.54338 -0.00001 0.00000 0.00418 0.00415 1.54753 A20 1.86865 -0.00012 0.00000 -0.00073 -0.00072 1.86793 A21 1.80771 0.00079 0.00000 0.00147 0.00159 1.80930 A22 2.22350 -0.00006 0.00000 -0.00628 -0.00622 2.21728 A23 2.01378 0.00004 0.00000 0.00343 0.00353 2.01732 A24 1.90691 -0.00029 0.00000 0.00018 -0.00003 1.90688 A25 1.86888 -0.00012 0.00000 -0.00158 -0.00157 1.86731 A26 1.54378 -0.00001 0.00000 0.00300 0.00296 1.54675 A27 1.80739 0.00079 0.00000 0.00163 0.00175 1.80914 A28 2.22338 -0.00006 0.00000 -0.00571 -0.00564 2.21774 A29 1.90689 -0.00029 0.00000 0.00041 0.00020 1.90709 A30 2.01372 0.00004 0.00000 0.00373 0.00384 2.01756 A31 1.92494 -0.00007 0.00000 -0.00141 -0.00140 1.92354 A32 1.88497 0.00007 0.00000 0.00093 0.00093 1.88590 A33 1.96856 0.00000 0.00000 0.00043 0.00041 1.96897 A34 1.83826 0.00000 0.00000 -0.00011 -0.00011 1.83815 A35 1.93807 0.00002 0.00000 -0.00103 -0.00102 1.93705 A36 1.90353 -0.00002 0.00000 0.00125 0.00125 1.90478 A37 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A38 1.92487 -0.00007 0.00000 -0.00132 -0.00132 1.92356 A39 1.88507 0.00007 0.00000 0.00071 0.00072 1.88578 A40 1.93809 0.00002 0.00000 -0.00109 -0.00108 1.93700 A41 1.90354 -0.00002 0.00000 0.00130 0.00129 1.90483 A42 1.83820 0.00000 0.00000 0.00004 0.00004 1.83824 A43 1.86420 0.00037 0.00000 0.00224 0.00143 1.86562 A44 1.86417 0.00037 0.00000 0.00225 0.00142 1.86559 A45 1.87854 -0.00015 0.00000 0.00154 0.00091 1.87945 A46 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A47 1.91689 0.00009 0.00000 -0.00168 -0.00151 1.91537 A48 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91550 A49 1.91695 0.00009 0.00000 -0.00192 -0.00175 1.91520 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14590 0.00008 0.00000 -0.00144 -0.00141 -1.14731 D2 -2.97844 -0.00011 0.00000 -0.00768 -0.00765 -2.98610 D3 0.58819 0.00023 0.00000 -0.00207 -0.00207 0.58612 D4 1.74583 0.00005 0.00000 0.00083 0.00085 1.74668 D5 -0.08671 -0.00014 0.00000 -0.00540 -0.00540 -0.09211 D6 -2.80327 0.00020 0.00000 0.00020 0.00019 -2.80308 D7 -0.00018 0.00000 0.00000 -0.00006 -0.00006 -0.00024 D8 2.89239 -0.00002 0.00000 0.00245 0.00243 2.89482 D9 -2.89268 0.00002 0.00000 -0.00245 -0.00243 -2.89511 D10 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D11 -3.04104 -0.00020 0.00000 -0.00628 -0.00627 -3.04730 D12 0.99348 -0.00011 0.00000 -0.00098 -0.00102 0.99247 D13 -1.02075 -0.00009 0.00000 -0.00155 -0.00141 -1.02216 D14 -0.92401 -0.00012 0.00000 -0.00666 -0.00666 -0.93066 D15 3.11051 -0.00003 0.00000 -0.00135 -0.00141 3.10910 D16 1.09628 -0.00001 0.00000 -0.00193 -0.00180 1.09448 D17 1.12014 -0.00012 0.00000 -0.00614 -0.00611 1.11403 D18 -1.12853 -0.00003 0.00000 -0.00084 -0.00086 -1.12939 D19 3.14042 -0.00001 0.00000 -0.00141 -0.00126 3.13916 D20 -0.55668 -0.00022 0.00000 0.00101 0.00101 -0.55567 D21 -2.73468 -0.00020 0.00000 0.00314 0.00314 -2.73154 D22 1.54826 -0.00020 0.00000 0.00339 0.00339 1.55165 D23 1.21545 0.00014 0.00000 0.00080 0.00081 1.21626 D24 -0.96255 0.00016 0.00000 0.00293 0.00293 -0.95962 D25 -2.96279 0.00016 0.00000 0.00318 0.00318 -2.95961 D26 2.99725 0.00011 0.00000 0.00680 0.00681 3.00406 D27 0.81925 0.00014 0.00000 0.00893 0.00893 0.82819 D28 -1.18099 0.00014 0.00000 0.00919 0.00919 -1.17180 D29 1.14606 -0.00008 0.00000 0.00116 0.00112 1.14719 D30 -1.74573 -0.00005 0.00000 -0.00125 -0.00127 -1.74700 D31 2.97863 0.00011 0.00000 0.00704 0.00702 2.98565 D32 0.08684 0.00014 0.00000 0.00463 0.00463 0.09147 D33 -0.58845 -0.00023 0.00000 0.00314 0.00314 -0.58532 D34 2.80294 -0.00020 0.00000 0.00073 0.00074 2.80369 D35 -0.99241 0.00011 0.00000 -0.00061 -0.00057 -0.99298 D36 3.04204 0.00020 0.00000 0.00470 0.00469 3.04673 D37 1.02175 0.00009 0.00000 -0.00005 -0.00020 1.02155 D38 -3.10949 0.00003 0.00000 -0.00011 -0.00005 -3.10954 D39 0.92497 0.00012 0.00000 0.00520 0.00520 0.93017 D40 -1.09532 0.00001 0.00000 0.00045 0.00032 -1.09500 D41 1.12946 0.00003 0.00000 -0.00049 -0.00047 1.12899 D42 -1.11927 0.00012 0.00000 0.00482 0.00479 -1.11448 D43 -3.13956 0.00001 0.00000 0.00006 -0.00009 -3.13966 D44 2.73625 0.00020 0.00000 -0.00620 -0.00620 2.73005 D45 -1.54664 0.00020 0.00000 -0.00655 -0.00655 -1.55319 D46 0.55823 0.00022 0.00000 -0.00408 -0.00409 0.55414 D47 0.96372 -0.00016 0.00000 -0.00464 -0.00465 0.95907 D48 2.96401 -0.00016 0.00000 -0.00499 -0.00500 2.95901 D49 -1.21430 -0.00014 0.00000 -0.00252 -0.00254 -1.21684 D50 -0.81812 -0.00014 0.00000 -0.01034 -0.01035 -0.82847 D51 1.18217 -0.00013 0.00000 -0.01069 -0.01070 1.17147 D52 -2.99615 -0.00011 0.00000 -0.00822 -0.00823 -3.00438 D53 -0.00060 0.00000 0.00000 0.00091 0.00091 0.00031 D54 1.77079 -0.00014 0.00000 0.00094 0.00093 1.77172 D55 -1.94726 -0.00071 0.00000 -0.00039 -0.00043 -1.94769 D56 -1.77133 0.00014 0.00000 -0.00114 -0.00113 -1.77246 D57 0.00007 0.00000 0.00000 -0.00112 -0.00112 -0.00105 D58 2.56520 -0.00058 0.00000 -0.00244 -0.00248 2.56272 D59 1.94632 0.00072 0.00000 0.00234 0.00238 1.94870 D60 -2.56547 0.00058 0.00000 0.00236 0.00240 -2.56307 D61 -0.00034 0.00000 0.00000 0.00104 0.00104 0.00070 D62 1.93562 0.00019 0.00000 0.04104 0.04103 1.97665 D63 -2.69333 0.00058 0.00000 0.04751 0.04757 -2.64576 D64 -0.05123 0.00006 0.00000 0.04108 0.04108 -0.01015 D65 -1.93518 -0.00019 0.00000 -0.04189 -0.04188 -1.97705 D66 0.05176 -0.00006 0.00000 -0.04272 -0.04272 0.00904 D67 2.69349 -0.00058 0.00000 -0.04718 -0.04723 2.64626 D68 -0.00102 0.00000 0.00000 0.00190 0.00190 0.00089 D69 2.16975 -0.00007 0.00000 -0.00036 -0.00035 2.16940 D70 -2.09537 -0.00007 0.00000 -0.00016 -0.00016 -2.09553 D71 -2.17186 0.00007 0.00000 0.00424 0.00423 -2.16762 D72 -0.00109 0.00000 0.00000 0.00198 0.00198 0.00089 D73 2.01698 0.00000 0.00000 0.00217 0.00217 2.01915 D74 2.09320 0.00007 0.00000 0.00421 0.00420 2.09741 D75 -2.01922 0.00000 0.00000 0.00195 0.00195 -2.01727 D76 -0.00115 0.00000 0.00000 0.00214 0.00214 0.00099 D77 0.08230 -0.00009 0.00000 -0.06675 -0.06674 0.01556 D78 2.16426 -0.00022 0.00000 -0.06419 -0.06429 2.09997 D79 -2.00410 -0.00016 0.00000 -0.06440 -0.06430 -2.06841 D80 -0.08250 0.00009 0.00000 0.06736 0.06736 -0.01515 D81 -2.16447 0.00022 0.00000 0.06481 0.06491 -2.09956 D82 2.00386 0.00016 0.00000 0.06517 0.06507 2.06893 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178853 0.001800 NO RMS Displacement 0.023920 0.001200 NO Predicted change in Energy=-9.477439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728837 0.705793 1.517779 2 6 0 -1.078723 1.366445 0.353879 3 6 0 -1.079729 -1.366626 0.354498 4 6 0 -0.729237 -0.705696 1.517971 5 1 0 -0.244344 1.246031 2.327705 6 1 0 -0.244994 -1.245947 2.328045 7 6 0 0.708280 0.690973 -0.942015 8 1 0 0.351972 1.341906 -1.727854 9 6 0 0.708659 -0.691339 -0.941923 10 1 0 0.352013 -1.342944 -1.727012 11 1 0 -0.942665 -2.445363 0.297959 12 1 0 -0.941449 2.445149 0.297139 13 6 0 -2.114523 -0.779079 -0.583087 14 1 0 -1.973015 -1.172313 -1.598788 15 1 0 -3.103490 -1.139259 -0.267528 16 6 0 -2.114444 0.779148 -0.582935 17 1 0 -1.973796 1.172518 -1.598694 18 1 0 -3.103033 1.139412 -0.266333 19 8 0 1.815619 1.149598 -0.238884 20 8 0 1.815539 -1.149485 -0.238093 21 6 0 2.517492 0.000249 0.223011 22 1 0 3.540097 0.000087 -0.184638 23 1 0 2.547983 0.000531 1.319646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383310 0.000000 3 C 2.402346 2.733071 0.000000 4 C 1.411489 2.402295 1.383236 0.000000 5 H 1.087460 2.146317 3.378963 2.167955 0.000000 6 H 2.167930 3.378909 2.146213 1.087465 2.491978 7 C 2.848879 2.308459 3.018549 3.173117 3.450601 8 H 3.479501 2.526084 3.704336 3.987113 4.100286 9 C 3.173091 3.017997 2.309773 2.849356 3.918173 10 H 3.986757 3.703768 2.526486 3.479238 4.847593 11 H 3.385774 3.814645 1.088879 2.135514 4.270118 12 H 2.135539 1.088883 3.814713 3.385748 2.459072 13 C 2.922090 2.560090 1.514951 2.517707 4.008909 14 H 3.845550 3.325351 2.156628 3.388053 4.924838 15 H 3.497216 3.280912 2.129371 3.002177 4.538674 16 C 2.517596 1.515010 2.560031 2.921877 3.490999 17 H 3.388239 2.156688 3.325893 3.845805 4.291039 18 H 3.001315 2.129329 3.280155 3.496152 3.861671 19 O 3.123633 2.962364 3.881562 3.606237 3.292435 20 O 3.605411 3.880346 2.963257 3.123554 4.070004 21 C 3.565511 3.849205 3.850408 3.566024 3.689099 22 H 4.649735 4.846693 4.847821 4.650185 4.710227 23 H 3.357707 3.993923 3.995112 3.358311 3.219401 6 7 8 9 10 6 H 0.000000 7 C 3.918377 0.000000 8 H 4.848058 1.080839 0.000000 9 C 3.451048 1.382311 2.208845 0.000000 10 H 4.099916 2.209064 2.684850 1.080810 0.000000 11 H 2.458981 3.754964 4.485912 2.709387 2.644244 12 H 4.270107 2.708181 2.643990 3.754422 4.485519 13 C 3.491102 3.202827 3.448575 2.847247 2.776744 14 H 4.290861 3.330544 3.426881 2.802531 2.334804 15 H 3.862562 4.281854 4.497660 3.897168 3.756605 16 C 4.008697 2.846838 2.776822 3.203297 3.448999 17 H 4.925140 2.802971 2.335502 3.331797 3.428323 18 H 4.537523 3.896634 3.756875 4.282180 4.498112 19 O 4.071103 1.389578 2.096730 2.260237 3.251066 20 O 3.292440 2.260268 3.250914 1.389409 2.096715 21 C 3.689919 2.260007 3.208644 2.259921 3.208747 22 H 4.710954 3.011666 3.787630 3.011410 3.787681 23 H 3.220449 2.996052 3.988610 2.996079 3.988650 11 12 13 14 15 11 H 0.000000 12 H 4.890512 0.000000 13 C 2.219459 3.542110 0.000000 14 H 2.505978 4.212445 1.098320 0.000000 15 H 2.587441 4.223890 1.098800 1.746803 0.000000 16 C 3.542105 2.219461 1.558227 2.204576 2.181279 17 H 4.213026 2.505896 2.204539 2.344831 2.896985 18 H 4.223296 2.587450 2.181305 2.897662 2.278671 19 O 4.562902 3.093089 4.391388 4.646972 5.425617 20 O 3.094243 4.561671 3.962525 4.025562 4.919128 21 C 4.237844 4.236426 4.765786 4.985830 5.756262 22 H 5.129159 5.127836 5.721939 5.811088 6.741085 23 H 4.383019 4.381531 5.095797 5.507471 5.979748 16 17 18 19 20 16 C 0.000000 17 H 1.098312 0.000000 18 H 1.098788 1.746842 0.000000 19 O 3.962448 4.026074 4.918739 0.000000 20 O 4.391275 4.647794 5.425144 2.299083 0.000000 21 C 4.765612 4.986431 5.755645 1.423719 1.423813 22 H 5.721836 5.811812 6.740617 2.073197 2.073276 23 H 5.095515 5.507880 5.978826 2.070200 2.070160 21 22 23 21 C 0.000000 22 H 1.100862 0.000000 23 H 1.097059 1.801988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795060 0.705117 1.472508 2 6 0 -1.091255 1.366435 0.294173 3 6 0 -1.092651 -1.366636 0.293294 4 6 0 -0.795656 -0.706372 1.471931 5 1 0 -0.348050 1.244854 2.304034 6 1 0 -0.349045 -1.247123 2.303020 7 6 0 0.753063 0.691362 -0.918984 8 1 0 0.433159 1.342763 -1.719953 9 6 0 0.753254 -0.690949 -0.919609 10 1 0 0.432806 -1.342086 -1.720536 11 1 0 -0.953287 -2.445365 0.242510 12 1 0 -0.951387 2.445146 0.244345 13 6 0 -2.083398 -0.778435 -0.690330 14 1 0 -1.895631 -1.171158 -1.698704 15 1 0 -3.085812 -1.138625 -0.420529 16 6 0 -2.083119 0.779791 -0.689347 17 1 0 -1.896104 1.173672 -1.697400 18 1 0 -3.085108 1.140044 -0.418104 19 8 0 1.827142 1.149445 -0.165695 20 8 0 1.826721 -1.149638 -0.166130 21 6 0 2.507001 -0.000256 0.327210 22 1 0 3.547182 -0.000365 -0.033238 23 1 0 2.487299 -0.000555 1.424092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293924 1.0021416 0.9342960 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8489616396 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000359 0.002196 0.000123 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276474 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111944 0.000070351 -0.000109536 2 6 -0.000067628 0.000016831 0.000103804 3 6 -0.000038860 -0.000029252 0.000076728 4 6 -0.000116157 -0.000062199 -0.000087627 5 1 0.000007744 0.000015349 -0.000027404 6 1 0.000002421 -0.000016698 -0.000025593 7 6 0.000123878 -0.000195562 -0.000108242 8 1 -0.000051607 0.000073549 0.000109713 9 6 0.000059358 0.000197932 -0.000066196 10 1 -0.000044147 -0.000071697 0.000099618 11 1 -0.000002196 0.000011631 -0.000031626 12 1 0.000007519 -0.000013875 -0.000037829 13 6 0.000057113 0.000082838 -0.000034987 14 1 -0.000024803 0.000015554 0.000010445 15 1 0.000043034 0.000015192 0.000016129 16 6 0.000081030 -0.000076902 -0.000037032 17 1 -0.000024846 -0.000014724 0.000008790 18 1 0.000040675 -0.000015754 0.000016928 19 8 -0.000079985 -0.000154503 0.000189801 20 8 -0.000029720 0.000163195 0.000185826 21 6 0.000013790 -0.000010776 0.000305798 22 1 -0.000007509 -0.000000949 -0.000180831 23 1 0.000162840 0.000000467 -0.000376677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376677 RMS 0.000099830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371605 RMS 0.000069923 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07206 0.07503 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09511 0.10051 0.10655 0.10968 0.11803 Eigenvalues --- 0.11869 0.12685 0.14568 0.18639 0.19003 Eigenvalues --- 0.23517 0.25510 0.25892 0.26094 0.28656 Eigenvalues --- 0.29780 0.29950 0.30414 0.31515 0.31908 Eigenvalues --- 0.32076 0.32721 0.33950 0.35270 0.35274 Eigenvalues --- 0.35973 0.36063 0.37483 0.38792 0.39110 Eigenvalues --- 0.41540 0.41727 0.43845 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D63 1 -0.56192 -0.56189 0.17435 -0.17427 0.15273 D67 R13 D33 D3 D20 1 -0.15270 0.12458 -0.11762 0.11758 -0.11190 RFO step: Lambda0=2.203740236D-07 Lambda=-1.57623677D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03972902 RMS(Int)= 0.00177482 Iteration 2 RMS(Cart)= 0.00214143 RMS(Int)= 0.00050306 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00050306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61408 -0.00016 0.00000 -0.00073 -0.00081 2.61327 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05500 -0.00001 0.00000 -0.00029 -0.00029 2.05471 R4 4.36236 0.00002 0.00000 0.00984 0.00979 4.37215 R5 2.05769 -0.00001 0.00000 0.00005 0.00005 2.05774 R6 2.86295 -0.00006 0.00000 -0.00066 -0.00055 2.86241 R7 2.61394 -0.00014 0.00000 0.00072 0.00064 2.61458 R8 4.36484 0.00002 0.00000 -0.01575 -0.01578 4.34906 R9 2.05768 -0.00001 0.00000 0.00012 0.00012 2.05781 R10 2.86284 -0.00005 0.00000 0.00039 0.00050 2.86335 R11 2.05501 -0.00001 0.00000 -0.00039 -0.00039 2.05462 R12 2.04249 -0.00002 0.00000 0.00028 0.00028 2.04277 R13 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R14 2.62592 0.00004 0.00000 -0.00159 -0.00161 2.62432 R15 2.04244 -0.00001 0.00000 0.00083 0.00083 2.04327 R16 2.62560 0.00006 0.00000 0.00164 0.00173 2.62733 R17 2.07552 -0.00002 0.00000 0.00000 0.00000 2.07553 R18 2.07643 -0.00004 0.00000 -0.00028 -0.00028 2.07615 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07551 -0.00002 0.00000 0.00016 0.00016 2.07567 R21 2.07641 -0.00004 0.00000 -0.00006 -0.00006 2.07635 R22 2.69044 -0.00011 0.00000 -0.00180 -0.00192 2.68852 R23 2.69062 -0.00012 0.00000 -0.00364 -0.00369 2.68692 R24 2.08033 0.00006 0.00000 0.00403 0.00403 2.08436 R25 2.07314 -0.00037 0.00000 -0.00252 -0.00252 2.07062 A1 2.06875 0.00001 0.00000 0.00067 0.00075 2.06950 A2 2.09680 -0.00003 0.00000 0.00003 -0.00001 2.09679 A3 2.09072 0.00002 0.00000 0.00025 0.00020 2.09092 A4 1.70801 0.00006 0.00000 -0.00599 -0.00587 1.70214 A5 2.07725 0.00002 0.00000 0.00030 0.00019 2.07744 A6 2.10372 -0.00002 0.00000 0.00233 0.00228 2.10600 A7 1.73456 0.00000 0.00000 0.00182 0.00185 1.73641 A8 1.63951 -0.00007 0.00000 -0.00063 -0.00080 1.63871 A9 2.02416 0.00000 0.00000 -0.00053 -0.00038 2.02378 A10 1.70744 0.00006 0.00000 0.00001 0.00013 1.70757 A11 2.07732 0.00002 0.00000 -0.00048 -0.00059 2.07673 A12 2.10404 -0.00002 0.00000 -0.00094 -0.00099 2.10305 A13 1.73456 0.00000 0.00000 0.00160 0.00163 1.73619 A14 1.63896 -0.00007 0.00000 0.00499 0.00482 1.64379 A15 2.02424 0.00001 0.00000 -0.00130 -0.00116 2.02308 A16 2.06891 0.00000 0.00000 -0.00098 -0.00090 2.06801 A17 2.09067 0.00002 0.00000 0.00069 0.00064 2.09131 A18 2.09673 -0.00003 0.00000 0.00076 0.00072 2.09746 A19 1.54753 -0.00014 0.00000 -0.00530 -0.00540 1.54213 A20 1.86793 0.00000 0.00000 -0.00313 -0.00310 1.86483 A21 1.80930 0.00017 0.00000 -0.00726 -0.00673 1.80257 A22 2.21728 0.00009 0.00000 0.00316 0.00337 2.22066 A23 2.01732 -0.00004 0.00000 0.00534 0.00579 2.02310 A24 1.90688 -0.00005 0.00000 0.00036 -0.00059 1.90629 A25 1.86731 0.00000 0.00000 0.00332 0.00333 1.87064 A26 1.54675 -0.00014 0.00000 0.00336 0.00325 1.55000 A27 1.80914 0.00018 0.00000 -0.00640 -0.00585 1.80329 A28 2.21774 0.00008 0.00000 -0.00150 -0.00126 2.21647 A29 1.90709 -0.00006 0.00000 -0.00179 -0.00265 1.90444 A30 2.01756 -0.00004 0.00000 0.00281 0.00328 2.02084 A31 1.92354 0.00002 0.00000 -0.00009 -0.00007 1.92346 A32 1.88590 -0.00002 0.00000 -0.00053 -0.00051 1.88539 A33 1.96897 0.00001 0.00000 0.00003 -0.00002 1.96895 A34 1.83815 0.00001 0.00000 0.00036 0.00035 1.83850 A35 1.93705 -0.00001 0.00000 -0.00028 -0.00024 1.93681 A36 1.90478 0.00000 0.00000 0.00054 0.00053 1.90531 A37 1.96898 0.00002 0.00000 0.00000 -0.00006 1.96892 A38 1.92356 0.00002 0.00000 -0.00033 -0.00031 1.92324 A39 1.88578 -0.00003 0.00000 0.00061 0.00063 1.88641 A40 1.93700 -0.00001 0.00000 0.00016 0.00020 1.93721 A41 1.90483 0.00000 0.00000 0.00009 0.00008 1.90491 A42 1.83824 0.00001 0.00000 -0.00053 -0.00054 1.83769 A43 1.86562 0.00011 0.00000 0.00156 -0.00202 1.86360 A44 1.86559 0.00010 0.00000 0.00188 -0.00148 1.86412 A45 1.87945 -0.00010 0.00000 0.00054 -0.00218 1.87726 A46 1.91551 -0.00001 0.00000 0.00206 0.00270 1.91821 A47 1.91537 0.00006 0.00000 -0.00290 -0.00218 1.91319 A48 1.91550 -0.00001 0.00000 0.00211 0.00275 1.91826 A49 1.91520 0.00006 0.00000 -0.00111 -0.00040 1.91480 A50 1.92233 0.00000 0.00000 -0.00068 -0.00072 1.92161 D1 -1.14731 0.00004 0.00000 -0.00118 -0.00103 -1.14834 D2 -2.98610 0.00000 0.00000 0.00026 0.00033 -2.98577 D3 0.58612 0.00000 0.00000 -0.00509 -0.00509 0.58103 D4 1.74668 0.00003 0.00000 0.00316 0.00326 1.74994 D5 -0.09211 -0.00001 0.00000 0.00460 0.00461 -0.08750 D6 -2.80308 -0.00002 0.00000 -0.00075 -0.00080 -2.80388 D7 -0.00024 0.00000 0.00000 0.00217 0.00217 0.00193 D8 2.89482 -0.00002 0.00000 0.00441 0.00437 2.89919 D9 -2.89511 0.00003 0.00000 -0.00212 -0.00207 -2.89718 D10 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00007 D11 -3.04730 0.00001 0.00000 0.00551 0.00557 -3.04173 D12 0.99247 -0.00003 0.00000 0.00478 0.00462 0.99708 D13 -1.02216 -0.00005 0.00000 0.00898 0.00958 -1.01259 D14 -0.93066 0.00004 0.00000 0.00464 0.00463 -0.92604 D15 3.10910 0.00000 0.00000 0.00391 0.00367 3.11278 D16 1.09448 -0.00002 0.00000 0.00811 0.00863 1.10311 D17 1.11403 0.00003 0.00000 0.00425 0.00436 1.11839 D18 -1.12939 -0.00001 0.00000 0.00352 0.00341 -1.12598 D19 3.13916 -0.00003 0.00000 0.00772 0.00837 -3.13566 D20 -0.55567 0.00000 0.00000 0.00917 0.00920 -0.54647 D21 -2.73154 -0.00001 0.00000 0.00922 0.00922 -2.72232 D22 1.55165 -0.00001 0.00000 0.00969 0.00968 1.56134 D23 1.21626 0.00003 0.00000 0.00217 0.00223 1.21849 D24 -0.95962 0.00002 0.00000 0.00222 0.00225 -0.95737 D25 -2.95961 0.00002 0.00000 0.00269 0.00272 -2.95689 D26 3.00406 -0.00001 0.00000 0.00380 0.00384 3.00790 D27 0.82819 -0.00002 0.00000 0.00385 0.00386 0.83204 D28 -1.17180 -0.00002 0.00000 0.00432 0.00432 -1.16748 D29 1.14719 -0.00005 0.00000 0.00266 0.00252 1.14971 D30 -1.74700 -0.00003 0.00000 0.00042 0.00033 -1.74666 D31 2.98565 0.00000 0.00000 0.00441 0.00435 2.99000 D32 0.09147 0.00001 0.00000 0.00217 0.00216 0.09363 D33 -0.58532 0.00000 0.00000 -0.00303 -0.00304 -0.58836 D34 2.80369 0.00002 0.00000 -0.00527 -0.00523 2.79845 D35 -0.99298 0.00003 0.00000 0.00178 0.00194 -0.99104 D36 3.04673 -0.00001 0.00000 0.00143 0.00135 3.04808 D37 1.02155 0.00005 0.00000 -0.00176 -0.00232 1.01923 D38 -3.10954 0.00000 0.00000 0.00187 0.00210 -3.10744 D39 0.93017 -0.00004 0.00000 0.00151 0.00151 0.93168 D40 -1.09500 0.00001 0.00000 -0.00167 -0.00217 -1.09717 D41 1.12899 0.00001 0.00000 0.00184 0.00194 1.13094 D42 -1.11448 -0.00003 0.00000 0.00148 0.00136 -1.11313 D43 -3.13966 0.00002 0.00000 -0.00170 -0.00232 3.14121 D44 2.73005 0.00001 0.00000 0.00694 0.00694 2.73699 D45 -1.55319 0.00001 0.00000 0.00702 0.00703 -1.54616 D46 0.55414 0.00000 0.00000 0.00736 0.00733 0.56147 D47 0.95907 -0.00002 0.00000 0.00404 0.00400 0.96307 D48 2.95901 -0.00001 0.00000 0.00412 0.00409 2.96311 D49 -1.21684 -0.00002 0.00000 0.00445 0.00439 -1.21245 D50 -0.82847 0.00002 0.00000 -0.00010 -0.00011 -0.82858 D51 1.17147 0.00002 0.00000 -0.00002 -0.00002 1.17146 D52 -3.00438 0.00001 0.00000 0.00031 0.00028 -3.00410 D53 0.00031 0.00000 0.00000 -0.00384 -0.00384 -0.00353 D54 1.77172 -0.00014 0.00000 0.00272 0.00269 1.77441 D55 -1.94769 -0.00018 0.00000 0.00275 0.00252 -1.94517 D56 -1.77246 0.00015 0.00000 0.00438 0.00440 -1.76806 D57 -0.00105 0.00001 0.00000 0.01094 0.01093 0.00988 D58 2.56272 -0.00003 0.00000 0.01097 0.01077 2.57349 D59 1.94870 0.00017 0.00000 -0.01364 -0.01343 1.93528 D60 -2.56307 0.00003 0.00000 -0.00708 -0.00690 -2.56997 D61 0.00070 -0.00001 0.00000 -0.00705 -0.00706 -0.00636 D62 1.97665 0.00013 0.00000 0.08508 0.08489 2.06154 D63 -2.64576 0.00005 0.00000 0.07689 0.07694 -2.56882 D64 -0.01015 0.00007 0.00000 0.09205 0.09193 0.08178 D65 -1.97705 -0.00012 0.00000 -0.08081 -0.08066 -2.05771 D66 0.00904 -0.00006 0.00000 -0.08091 -0.08082 -0.07178 D67 2.64626 -0.00005 0.00000 -0.08224 -0.08236 2.56390 D68 0.00089 0.00000 0.00000 -0.00971 -0.00970 -0.00882 D69 2.16940 0.00003 0.00000 -0.01002 -0.01001 2.15939 D70 -2.09553 0.00002 0.00000 -0.01053 -0.01051 -2.10603 D71 -2.16762 -0.00003 0.00000 -0.00939 -0.00940 -2.17703 D72 0.00089 0.00000 0.00000 -0.00971 -0.00971 -0.00882 D73 2.01915 0.00000 0.00000 -0.01021 -0.01021 2.00894 D74 2.09741 -0.00003 0.00000 -0.00998 -0.01000 2.08740 D75 -2.01727 0.00000 0.00000 -0.01030 -0.01031 -2.02758 D76 0.00099 0.00000 0.00000 -0.01081 -0.01080 -0.00981 D77 0.01556 -0.00011 0.00000 -0.14046 -0.14036 -0.12480 D78 2.09997 -0.00019 0.00000 -0.13642 -0.13680 1.96317 D79 -2.06841 -0.00016 0.00000 -0.13779 -0.13737 -2.20577 D80 -0.01515 0.00010 0.00000 0.13628 0.13618 0.12103 D81 -2.09956 0.00019 0.00000 0.13227 0.13265 -1.96691 D82 2.06893 0.00016 0.00000 0.13247 0.13204 2.20098 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.302060 0.001800 NO RMS Displacement 0.039614 0.001200 NO Predicted change in Energy=-9.101390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760082 0.707121 1.524845 2 6 0 -1.098496 1.367878 0.358123 3 6 0 -1.089896 -1.364763 0.355528 4 6 0 -0.756578 -0.704174 1.524630 5 1 0 -0.289774 1.248540 2.342103 6 1 0 -0.283774 -1.243848 2.341536 7 6 0 0.714676 0.691610 -0.909950 8 1 0 0.368939 1.346792 -1.697183 9 6 0 0.710300 -0.690683 -0.909960 10 1 0 0.367069 -1.340224 -1.703304 11 1 0 -0.952991 -2.443721 0.301607 12 1 0 -0.963136 2.446969 0.303708 13 6 0 -2.116781 -0.779370 -0.592472 14 1 0 -1.966217 -1.174727 -1.606047 15 1 0 -3.108015 -1.139339 -0.284394 16 6 0 -2.116720 0.778539 -0.595961 17 1 0 -1.957195 1.169781 -1.609844 18 1 0 -3.111126 1.139557 -0.299168 19 8 0 1.803512 1.145381 -0.177083 20 8 0 1.802845 -1.149464 -0.182733 21 6 0 2.554260 -0.003712 0.197149 22 1 0 3.526727 -0.002819 -0.323339 23 1 0 2.707826 -0.005535 1.282058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382883 0.000000 3 C 2.401829 2.732656 0.000000 4 C 1.411299 2.402299 1.383574 0.000000 5 H 1.087307 2.145798 3.378761 2.167777 0.000000 6 H 2.167979 3.379173 2.146784 1.087257 2.492395 7 C 2.846643 2.313642 3.014396 3.168593 3.448904 8 H 3.473519 2.525489 3.700588 3.981624 4.093823 9 C 3.169252 3.019512 2.301423 2.842383 3.916204 10 H 3.985353 3.705561 2.522328 3.476593 4.847521 11 H 3.385458 3.814794 1.088944 2.135506 4.270394 12 H 2.135294 1.088908 3.814192 3.385708 2.458598 13 C 2.921185 2.559533 1.515217 2.517524 4.007756 14 H 3.846894 3.328024 2.156810 3.389068 4.926517 15 H 3.492212 3.276756 2.129112 2.998531 4.532432 16 C 2.518608 1.514721 2.559969 2.923239 3.491541 17 H 3.387243 2.156271 3.322471 3.844231 4.290034 18 H 3.006897 2.129517 3.284146 3.502781 3.866293 19 O 3.108159 2.959324 3.867339 3.587582 3.277009 20 O 3.596016 3.879087 2.950259 3.108701 4.062545 21 C 3.640457 3.905099 3.893253 3.635176 3.775910 22 H 4.721921 4.871949 4.860963 4.717371 4.820390 23 H 3.548692 4.150663 4.138677 3.542462 3.417895 6 7 8 9 10 6 H 0.000000 7 C 3.913446 0.000000 8 H 4.842386 1.080987 0.000000 9 C 3.444764 1.382300 2.210780 0.000000 10 H 4.098002 2.208754 2.687023 1.081252 0.000000 11 H 2.459442 3.752237 4.484490 2.703253 2.641956 12 H 4.270411 2.714646 2.643555 3.757425 4.487803 13 C 3.490568 3.206513 3.452500 2.846235 2.778132 14 H 4.291713 3.339902 3.437923 2.807592 2.341168 15 H 3.857819 4.284467 4.501780 3.895144 3.758971 16 C 4.009817 2.850078 2.777428 3.201445 3.447401 17 H 4.923348 2.803104 2.334494 3.326664 3.422143 18 H 4.543991 3.900060 3.756094 4.280904 4.496526 19 O 4.050755 1.388729 2.099826 2.259061 3.251301 20 O 3.276404 2.258874 3.252835 1.390322 2.099995 21 C 3.767064 2.256815 3.191862 2.257833 3.190892 22 H 4.812653 2.955330 3.698718 2.957963 3.698161 23 H 3.406697 3.043609 4.021822 3.043761 4.021558 11 12 13 14 15 11 H 0.000000 12 H 4.890701 0.000000 13 C 2.218975 3.541652 0.000000 14 H 2.505218 4.215450 1.098322 0.000000 15 H 2.586298 4.219950 1.098650 1.746917 0.000000 16 C 3.541589 2.218968 1.557913 2.204126 2.181283 17 H 4.209450 2.506201 2.204474 2.344528 2.900558 18 H 4.225914 2.585855 2.181061 2.893900 2.278946 19 O 4.550726 3.095099 4.387017 4.651419 5.417985 20 O 3.082908 4.563071 3.958324 4.028931 4.911922 21 C 4.273800 4.288272 4.800393 5.005747 5.795074 22 H 5.139692 5.153011 5.703039 5.761175 6.731492 23 H 4.506397 4.521937 5.233500 5.617369 6.128889 16 17 18 19 20 16 C 0.000000 17 H 1.098398 0.000000 18 H 1.098755 1.746522 0.000000 19 O 3.959577 4.024465 4.916157 0.000000 20 O 4.387590 4.642569 5.422203 2.294853 0.000000 21 C 4.801979 4.999554 5.800861 1.422705 1.421858 22 H 5.703800 5.753563 6.735480 2.075867 2.075171 23 H 5.236218 5.613100 6.137729 2.066757 2.067166 21 22 23 21 C 0.000000 22 H 1.102996 0.000000 23 H 1.095725 1.802194 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813771 0.712027 1.467685 2 6 0 -1.106520 1.367324 0.285633 3 6 0 -1.092972 -1.365282 0.294818 4 6 0 -0.807755 -0.699247 1.473515 5 1 0 -0.377417 1.257712 2.300786 6 1 0 -0.366974 -1.234640 2.310888 7 6 0 0.757016 0.689371 -0.906235 8 1 0 0.441813 1.340639 -1.709373 9 6 0 0.755099 -0.692916 -0.900636 10 1 0 0.444959 -1.346378 -1.704320 11 1 0 -0.952108 -2.444185 0.250919 12 1 0 -0.971014 2.446444 0.232147 13 6 0 -2.082240 -0.785785 -0.695846 14 1 0 -1.890639 -1.185012 -1.700942 15 1 0 -3.084338 -1.146409 -0.426065 16 6 0 -2.084806 0.772093 -0.705849 17 1 0 -1.885636 1.159473 -1.714187 18 1 0 -3.090904 1.132396 -0.450488 19 8 0 1.814927 1.148264 -0.132408 20 8 0 1.818561 -1.146582 -0.128477 21 6 0 2.552180 0.002178 0.276289 22 1 0 3.544642 0.002820 -0.204977 23 1 0 2.662325 0.005113 1.366460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399747 0.9974820 0.9283891 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5624320600 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002236 0.000525 -0.000861 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490422200 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128704 0.000151086 -0.000027061 2 6 0.000101184 0.000098682 0.000019239 3 6 -0.000139122 -0.000003508 0.000264885 4 6 -0.000085572 -0.000221736 -0.000245781 5 1 0.000117091 -0.000000625 -0.000057232 6 1 0.000151872 0.000007962 -0.000067189 7 6 -0.000447221 0.000037038 -0.000439858 8 1 -0.000154188 -0.000028208 0.000036783 9 6 0.000198753 -0.000053426 -0.000750539 10 1 -0.000238325 0.000002746 0.000130366 11 1 0.000081707 0.000023036 -0.000041914 12 1 -0.000009853 -0.000002266 0.000015743 13 6 0.000307414 0.000056139 -0.000076067 14 1 0.000006190 0.000019897 0.000000597 15 1 -0.000004458 -0.000021258 0.000037080 16 6 0.000108268 -0.000091838 -0.000061107 17 1 0.000009298 -0.000023702 0.000010971 18 1 0.000016844 0.000025182 0.000031026 19 8 0.000426585 0.000420810 0.000780868 20 8 -0.000058015 -0.000520050 0.000802033 21 6 0.000053152 0.000122114 0.000174562 22 1 -0.000222660 0.000019400 -0.000315760 23 1 -0.000090241 -0.000017476 -0.000221642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802033 RMS 0.000231400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580687 RMS 0.000110891 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00016 0.00030 0.00193 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03218 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07206 0.07503 Eigenvalues --- 0.07549 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09506 0.10037 0.10655 0.10964 0.11805 Eigenvalues --- 0.11873 0.12667 0.14567 0.18627 0.18993 Eigenvalues --- 0.23389 0.25508 0.25891 0.25956 0.28656 Eigenvalues --- 0.29606 0.29901 0.30413 0.31514 0.31907 Eigenvalues --- 0.32033 0.32720 0.33947 0.35269 0.35273 Eigenvalues --- 0.35973 0.36063 0.37398 0.38791 0.39097 Eigenvalues --- 0.41537 0.41666 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 0.56200 0.56159 0.17480 -0.17460 0.15255 D63 R13 D3 D33 D20 1 -0.15213 -0.12434 -0.11770 0.11759 0.11202 RFO step: Lambda0=4.632323639D-09 Lambda=-5.17227869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06111384 RMS(Int)= 0.02629440 Iteration 2 RMS(Cart)= 0.03531122 RMS(Int)= 0.00359179 Iteration 3 RMS(Cart)= 0.00174688 RMS(Int)= 0.00323158 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00323158 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00323158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61327 -0.00008 0.00000 0.00378 0.00342 2.61669 R2 2.66697 0.00019 0.00000 -0.00037 -0.00108 2.66589 R3 2.05471 0.00001 0.00000 -0.00114 -0.00114 2.05357 R4 4.37215 -0.00028 0.00000 -0.09800 -0.09823 4.27392 R5 2.05774 0.00000 0.00000 0.00043 0.00043 2.05817 R6 2.86241 -0.00006 0.00000 0.00251 0.00326 2.86567 R7 2.61458 -0.00023 0.00000 -0.00601 -0.00633 2.60824 R8 4.34906 -0.00028 0.00000 0.06048 0.06003 4.40909 R9 2.05781 -0.00001 0.00000 -0.00019 -0.00019 2.05761 R10 2.86335 -0.00014 0.00000 -0.00398 -0.00330 2.86005 R11 2.05462 0.00001 0.00000 -0.00040 -0.00040 2.05421 R12 2.04277 0.00001 0.00000 0.00293 0.00293 2.04570 R13 2.61217 0.00021 0.00000 0.00159 0.00124 2.61341 R14 2.62432 0.00058 0.00000 0.01731 0.01830 2.64262 R15 2.04327 -0.00002 0.00000 -0.00060 -0.00060 2.04267 R16 2.62733 0.00030 0.00000 -0.00417 -0.00465 2.62268 R17 2.07553 -0.00001 0.00000 0.00044 0.00044 2.07597 R18 2.07615 0.00002 0.00000 0.00089 0.00089 2.07704 R19 2.94403 0.00001 0.00000 -0.00045 0.00140 2.94543 R20 2.07567 -0.00002 0.00000 -0.00012 -0.00012 2.07555 R21 2.07635 0.00000 0.00000 -0.00067 -0.00067 2.07567 R22 2.68852 -0.00001 0.00000 -0.01077 -0.01082 2.67771 R23 2.68692 0.00015 0.00000 0.00174 0.00051 2.68743 R24 2.08436 -0.00005 0.00000 0.00862 0.00862 2.09298 R25 2.07062 -0.00023 0.00000 -0.00665 -0.00665 2.06397 A1 2.06950 -0.00001 0.00000 -0.00503 -0.00455 2.06495 A2 2.09679 -0.00002 0.00000 0.00173 0.00148 2.09827 A3 2.09092 0.00002 0.00000 0.00089 0.00055 2.09147 A4 1.70214 -0.00004 0.00000 0.00748 0.00822 1.71037 A5 2.07744 0.00001 0.00000 -0.00352 -0.00415 2.07329 A6 2.10600 -0.00002 0.00000 -0.00521 -0.00583 2.10017 A7 1.73641 0.00002 0.00000 0.00185 0.00207 1.73847 A8 1.63871 -0.00005 0.00000 0.02002 0.01908 1.65779 A9 2.02378 0.00004 0.00000 -0.00336 -0.00258 2.02120 A10 1.70757 -0.00003 0.00000 -0.02823 -0.02748 1.68009 A11 2.07673 0.00001 0.00000 0.00222 0.00134 2.07807 A12 2.10305 0.00001 0.00000 0.01121 0.01049 2.11354 A13 1.73619 -0.00003 0.00000 -0.00063 -0.00034 1.73585 A14 1.64379 -0.00005 0.00000 -0.00893 -0.00990 1.63389 A15 2.02308 0.00003 0.00000 0.00293 0.00370 2.02679 A16 2.06801 0.00004 0.00000 0.00485 0.00540 2.07341 A17 2.09131 -0.00001 0.00000 -0.00182 -0.00218 2.08913 A18 2.09746 -0.00004 0.00000 -0.00190 -0.00216 2.09530 A19 1.54213 0.00000 0.00000 0.02445 0.02414 1.56627 A20 1.86483 0.00002 0.00000 0.02146 0.02139 1.88622 A21 1.80257 -0.00014 0.00000 -0.02284 -0.01872 1.78385 A22 2.22066 -0.00003 0.00000 -0.01082 -0.01014 2.21052 A23 2.02310 0.00007 0.00000 0.00887 0.01160 2.03471 A24 1.90629 0.00002 0.00000 -0.01212 -0.01743 1.88886 A25 1.87064 0.00000 0.00000 -0.01958 -0.01923 1.85141 A26 1.55000 -0.00003 0.00000 -0.02876 -0.02869 1.52130 A27 1.80329 -0.00024 0.00000 -0.03281 -0.02939 1.77390 A28 2.21647 0.00001 0.00000 0.01854 0.01871 2.23518 A29 1.90444 0.00009 0.00000 0.00260 -0.00439 1.90006 A30 2.02084 0.00005 0.00000 0.02486 0.02682 2.04766 A31 1.92346 0.00000 0.00000 -0.00074 -0.00061 1.92285 A32 1.88539 -0.00005 0.00000 0.00264 0.00279 1.88818 A33 1.96895 0.00005 0.00000 0.00021 -0.00025 1.96870 A34 1.83850 0.00002 0.00000 -0.00231 -0.00237 1.83613 A35 1.93681 -0.00001 0.00000 0.00102 0.00128 1.93809 A36 1.90531 -0.00001 0.00000 -0.00096 -0.00094 1.90437 A37 1.96892 0.00001 0.00000 -0.00034 -0.00070 1.96822 A38 1.92324 0.00000 0.00000 -0.00127 -0.00114 1.92210 A39 1.88641 -0.00003 0.00000 -0.00143 -0.00134 1.88508 A40 1.93721 0.00000 0.00000 -0.00136 -0.00113 1.93608 A41 1.90491 0.00001 0.00000 0.00231 0.00229 1.90720 A42 1.83769 0.00001 0.00000 0.00232 0.00226 1.83996 A43 1.86360 -0.00029 0.00000 -0.01511 -0.03519 1.82841 A44 1.86412 -0.00025 0.00000 -0.01908 -0.04216 1.82195 A45 1.87726 0.00041 0.00000 -0.00678 -0.02467 1.85259 A46 1.91821 -0.00018 0.00000 0.00513 0.00889 1.92710 A47 1.91319 -0.00014 0.00000 0.00053 0.00549 1.91869 A48 1.91826 -0.00017 0.00000 0.00489 0.00875 1.92700 A49 1.91480 -0.00015 0.00000 -0.01143 -0.00645 1.90836 A50 1.92161 0.00023 0.00000 0.00730 0.00703 1.92864 D1 -1.14834 0.00001 0.00000 -0.00818 -0.00734 -1.15567 D2 -2.98577 0.00001 0.00000 -0.01392 -0.01358 -2.99935 D3 0.58103 -0.00008 0.00000 0.01900 0.01899 0.60002 D4 1.74994 -0.00004 0.00000 -0.01913 -0.01858 1.73136 D5 -0.08750 -0.00004 0.00000 -0.02488 -0.02482 -0.11232 D6 -2.80388 -0.00013 0.00000 0.00805 0.00775 -2.79613 D7 0.00193 -0.00002 0.00000 -0.01782 -0.01781 -0.01588 D8 2.89919 -0.00006 0.00000 -0.01294 -0.01323 2.88596 D9 -2.89718 0.00003 0.00000 -0.00703 -0.00675 -2.90393 D10 0.00007 -0.00001 0.00000 -0.00215 -0.00218 -0.00210 D11 -3.04173 -0.00003 0.00000 -0.00836 -0.00786 -3.04959 D12 0.99708 -0.00001 0.00000 -0.01016 -0.01132 0.98576 D13 -1.01259 0.00002 0.00000 0.00494 0.00821 -1.00438 D14 -0.92604 -0.00003 0.00000 -0.00950 -0.00937 -0.93541 D15 3.11278 0.00000 0.00000 -0.01130 -0.01283 3.09995 D16 1.10311 0.00003 0.00000 0.00380 0.00670 1.10981 D17 1.11839 0.00001 0.00000 -0.00819 -0.00730 1.11109 D18 -1.12598 0.00003 0.00000 -0.00999 -0.01076 -1.13674 D19 -3.13566 0.00007 0.00000 0.00511 0.00877 -3.12688 D20 -0.54647 0.00007 0.00000 -0.03334 -0.03316 -0.57963 D21 -2.72232 0.00007 0.00000 -0.03033 -0.03029 -2.75261 D22 1.56134 0.00007 0.00000 -0.03163 -0.03164 1.52970 D23 1.21849 -0.00001 0.00000 -0.01313 -0.01286 1.20563 D24 -0.95737 -0.00002 0.00000 -0.01012 -0.00998 -0.96735 D25 -2.95689 -0.00002 0.00000 -0.01142 -0.01134 -2.96823 D26 3.00790 0.00000 0.00000 -0.00135 -0.00118 3.00671 D27 0.83204 -0.00001 0.00000 0.00165 0.00169 0.83373 D28 -1.16748 -0.00001 0.00000 0.00036 0.00034 -1.16714 D29 1.14971 0.00003 0.00000 0.00331 0.00226 1.15197 D30 -1.74666 0.00006 0.00000 -0.00161 -0.00233 -1.74900 D31 2.99000 -0.00002 0.00000 -0.01408 -0.01445 2.97555 D32 0.09363 0.00001 0.00000 -0.01899 -0.01905 0.07458 D33 -0.58836 0.00011 0.00000 0.02873 0.02881 -0.55955 D34 2.79845 0.00014 0.00000 0.02382 0.02422 2.82267 D35 -0.99104 0.00000 0.00000 -0.01919 -0.01808 -1.00912 D36 3.04808 0.00000 0.00000 -0.02381 -0.02403 3.02405 D37 1.01923 -0.00001 0.00000 -0.03910 -0.04284 0.97639 D38 -3.10744 0.00001 0.00000 -0.01348 -0.01199 -3.11944 D39 0.93168 0.00001 0.00000 -0.01810 -0.01794 0.91374 D40 -1.09717 0.00000 0.00000 -0.03339 -0.03676 -1.13393 D41 1.13094 -0.00001 0.00000 -0.01437 -0.01354 1.11740 D42 -1.11313 0.00000 0.00000 -0.01900 -0.01949 -1.13262 D43 3.14121 -0.00002 0.00000 -0.03428 -0.03830 3.10290 D44 2.73699 -0.00007 0.00000 -0.04155 -0.04171 2.69528 D45 -1.54616 -0.00007 0.00000 -0.04322 -0.04330 -1.58947 D46 0.56147 -0.00009 0.00000 -0.04249 -0.04274 0.51873 D47 0.96307 0.00000 0.00000 -0.00502 -0.00510 0.95798 D48 2.96311 -0.00001 0.00000 -0.00669 -0.00670 2.95641 D49 -1.21245 -0.00002 0.00000 -0.00595 -0.00613 -1.21857 D50 -0.82858 0.00005 0.00000 -0.00025 -0.00027 -0.82885 D51 1.17146 0.00005 0.00000 -0.00192 -0.00187 1.16958 D52 -3.00410 0.00003 0.00000 -0.00118 -0.00130 -3.00540 D53 -0.00353 -0.00001 0.00000 0.01705 0.01706 0.01353 D54 1.77441 -0.00006 0.00000 -0.02900 -0.02907 1.74534 D55 -1.94517 0.00022 0.00000 0.06343 0.06183 -1.88334 D56 -1.76806 -0.00001 0.00000 -0.02857 -0.02837 -1.79643 D57 0.00988 -0.00006 0.00000 -0.07463 -0.07450 -0.06461 D58 2.57349 0.00022 0.00000 0.01780 0.01640 2.58989 D59 1.93528 -0.00016 0.00000 -0.00434 -0.00233 1.93294 D60 -2.56997 -0.00020 0.00000 -0.05039 -0.04846 -2.61843 D61 -0.00636 0.00008 0.00000 0.04203 0.04244 0.03607 D62 2.06154 -0.00003 0.00000 0.19004 0.18770 2.24924 D63 -2.56882 -0.00008 0.00000 0.20893 0.20892 -2.35990 D64 0.08178 0.00001 0.00000 0.18165 0.17927 0.26105 D65 -2.05771 -0.00005 0.00000 -0.21080 -0.20761 -2.26533 D66 -0.07178 -0.00013 0.00000 -0.24781 -0.24463 -0.31641 D67 2.56390 0.00010 0.00000 -0.16823 -0.16640 2.39750 D68 -0.00882 0.00002 0.00000 0.04235 0.04231 0.03350 D69 2.15939 0.00003 0.00000 0.03938 0.03941 2.19880 D70 -2.10603 0.00004 0.00000 0.04279 0.04287 -2.06316 D71 -2.17703 -0.00002 0.00000 0.04238 0.04232 -2.13471 D72 -0.00882 -0.00001 0.00000 0.03941 0.03942 0.03060 D73 2.00894 0.00001 0.00000 0.04282 0.04288 2.05182 D74 2.08740 -0.00002 0.00000 0.04516 0.04503 2.13243 D75 -2.02758 -0.00001 0.00000 0.04219 0.04213 -1.98545 D76 -0.00981 0.00000 0.00000 0.04560 0.04559 0.03578 D77 -0.12480 -0.00012 0.00000 -0.33210 -0.33053 -0.45533 D78 1.96317 -0.00019 0.00000 -0.32733 -0.32974 1.63343 D79 -2.20577 -0.00011 0.00000 -0.31470 -0.31162 -2.51739 D80 0.12103 0.00017 0.00000 0.35698 0.35521 0.47624 D81 -1.96691 0.00024 0.00000 0.35206 0.35432 -1.61259 D82 2.20098 0.00017 0.00000 0.34721 0.34416 2.54513 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.629507 0.001800 NO RMS Displacement 0.092799 0.001200 NO Predicted change in Energy=-5.121950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810346 0.698590 1.537433 2 6 0 -1.099107 1.357681 0.354389 3 6 0 -1.142908 -1.374353 0.369785 4 6 0 -0.824552 -0.712066 1.538134 5 1 0 -0.354391 1.235034 2.365238 6 1 0 -0.376978 -1.254748 2.366891 7 6 0 0.711738 0.692848 -0.826266 8 1 0 0.409742 1.336560 -1.642551 9 6 0 0.736786 -0.689872 -0.831055 10 1 0 0.413217 -1.359608 -1.615386 11 1 0 -1.004705 -2.453184 0.318791 12 1 0 -0.960262 2.436928 0.307813 13 6 0 -2.114492 -0.779087 -0.626349 14 1 0 -1.910844 -1.168445 -1.633201 15 1 0 -3.123397 -1.137186 -0.377460 16 6 0 -2.109534 0.779532 -0.617409 17 1 0 -1.934111 1.177105 -1.626123 18 1 0 -3.104879 1.143628 -0.328960 19 8 0 1.767338 1.146606 -0.029160 20 8 0 1.767405 -1.122882 -0.008565 21 6 0 2.605859 0.016520 0.137038 22 1 0 3.402850 0.010379 -0.632016 23 1 0 3.040947 0.019810 1.138836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384694 0.000000 3 C 2.402309 2.732428 0.000000 4 C 1.410728 2.400101 1.380222 0.000000 5 H 1.086705 2.147826 3.378237 2.167106 0.000000 6 H 2.165950 3.375858 2.142285 1.087044 2.489885 7 C 2.811378 2.261661 3.023833 3.150295 3.408269 8 H 3.465244 2.502967 3.716082 3.979586 4.081247 9 C 3.151377 2.994704 2.333190 2.837485 3.887444 10 H 3.958985 3.681142 2.522429 3.449069 4.813187 11 H 3.384752 3.812201 1.088843 2.133248 4.267764 12 H 2.134540 1.089138 3.816158 3.383530 2.458583 13 C 2.926821 2.560982 1.513474 2.520601 4.013008 14 H 3.840551 3.315229 2.155012 3.383146 4.918005 15 H 3.519531 3.295105 2.130015 3.022403 4.562589 16 C 2.517496 1.516447 2.558933 2.919317 3.490586 17 H 3.391152 2.156912 3.334605 3.848716 4.292998 18 H 2.991047 2.129767 3.267691 3.482748 3.851265 19 O 3.049490 2.899684 3.870907 3.553725 3.200422 20 O 3.514636 3.808125 2.945557 3.046192 3.961909 21 C 3.754568 3.946229 4.005240 3.776456 3.900350 22 H 4.788650 4.801649 4.856439 4.806496 4.959856 23 H 3.930913 4.421007 4.476580 3.954385 3.809088 6 7 8 9 10 6 H 0.000000 7 C 3.895470 0.000000 8 H 4.838329 1.082537 0.000000 9 C 3.433135 1.382955 2.207240 0.000000 10 H 4.061273 2.219099 2.696307 1.080935 0.000000 11 H 2.454589 3.762293 4.495518 2.732070 2.635802 12 H 4.267142 2.668995 2.625193 3.735488 4.472005 13 C 3.493522 3.192825 3.446793 2.860008 2.775700 14 H 4.284965 3.315643 3.414712 2.807564 2.331978 15 H 3.884340 4.273022 4.494769 3.912397 3.753608 16 C 4.005757 2.830320 2.776319 3.210347 3.454874 17 H 4.927752 2.806206 2.349328 3.354315 3.456151 18 H 4.523413 3.875188 3.757034 4.286281 4.505339 19 O 4.013185 1.398415 2.117115 2.253381 3.260501 20 O 3.202898 2.253872 3.249924 1.387863 2.114649 21 C 3.935185 2.230037 3.119674 2.220277 3.126084 22 H 4.988095 2.783088 3.426168 2.763669 3.432461 23 H 3.849004 3.120869 4.048849 3.113403 4.048889 11 12 13 14 15 11 H 0.000000 12 H 4.890327 0.000000 13 C 2.219802 3.542267 0.000000 14 H 2.506375 4.203553 1.098555 0.000000 15 H 2.589493 4.233562 1.099123 1.745894 0.000000 16 C 3.542255 2.218969 1.558652 2.205884 2.181583 17 H 4.222024 2.505123 2.204262 2.345676 2.886088 18 H 4.215136 2.584084 2.183148 2.910746 2.281404 19 O 4.556729 3.036162 4.374189 4.632648 5.408910 20 O 3.092161 4.495832 3.945754 4.021322 4.904715 21 C 4.378201 4.313323 4.847418 4.993845 5.866866 22 H 5.138066 5.080174 5.573540 5.534197 6.631260 23 H 4.812014 4.747919 5.507510 5.797963 6.452669 16 17 18 19 20 16 C 0.000000 17 H 1.098336 0.000000 18 H 1.098399 1.747698 0.000000 19 O 3.938389 4.031370 4.881433 0.000000 20 O 4.361252 4.648403 5.383202 2.269581 0.000000 21 C 4.835939 5.006698 5.839525 1.416981 1.422126 22 H 5.565805 5.552716 6.612611 2.080708 2.085102 23 H 5.494454 5.808230 6.417832 2.062999 2.060142 21 22 23 21 C 0.000000 22 H 1.107555 0.000000 23 H 1.092205 1.807479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819139 0.673830 1.477942 2 6 0 -1.074241 1.360555 0.302906 3 6 0 -1.144694 -1.370615 0.259193 4 6 0 -0.846942 -0.736312 1.448318 5 1 0 -0.377207 1.188098 2.327149 6 1 0 -0.423804 -1.300812 2.275335 7 6 0 0.756804 0.702428 -0.850025 8 1 0 0.479884 1.366195 -1.659109 9 6 0 0.768638 -0.680067 -0.883648 10 1 0 0.456767 -1.329845 -1.689219 11 1 0 -1.015751 -2.449477 0.188431 12 1 0 -0.923974 2.439084 0.282470 13 6 0 -2.087322 -0.744723 -0.745950 14 1 0 -1.864320 -1.114850 -1.755950 15 1 0 -3.105089 -1.097757 -0.527802 16 6 0 -2.067561 0.813232 -0.703754 17 1 0 -1.865154 1.230147 -1.699522 18 1 0 -3.065727 1.181228 -0.430397 19 8 0 1.798104 1.128613 -0.019589 20 8 0 1.775840 -1.140690 -0.047268 21 6 0 2.621656 -0.013144 0.141614 22 1 0 3.436036 -0.011164 -0.609025 23 1 0 3.033590 -0.035335 1.152915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674293 0.9965754 0.9245312 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5052398596 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012408 0.000692 0.004981 Ang= -1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490067863 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023265 0.000296235 -0.000471524 2 6 -0.000604646 -0.000067936 0.000512545 3 6 0.000783198 -0.000538074 -0.001073192 4 6 -0.000318706 0.000164619 0.001190542 5 1 0.000229114 -0.000027213 -0.000057746 6 1 0.000035070 -0.000000388 -0.000017419 7 6 0.000601920 0.001607784 -0.001344805 8 1 -0.000290895 0.000128769 0.000215734 9 6 -0.004923265 -0.001440042 0.000133034 10 1 0.000248907 0.000102338 -0.000348520 11 1 -0.000418470 -0.000063717 0.000104684 12 1 0.000200812 -0.000079195 -0.000230310 13 6 -0.000487095 0.000490566 -0.000011890 14 1 0.000087859 0.000118601 0.000107015 15 1 0.000162049 -0.000005697 0.000026333 16 6 0.000804647 -0.000302812 -0.000048188 17 1 -0.000025667 -0.000102852 0.000045984 18 1 0.000019670 -0.000032389 0.000126449 19 8 0.001861879 0.001929784 -0.000900044 20 8 0.006129996 -0.001284090 -0.001161549 21 6 -0.001456286 -0.000980336 0.002571744 22 1 -0.001983920 -0.000309625 0.000125038 23 1 -0.000632906 0.000395668 0.000506083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006129996 RMS 0.001208437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003248326 RMS 0.000529909 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00029 0.00162 0.00269 0.00421 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02371 0.02528 0.02830 0.03217 0.03490 Eigenvalues --- 0.03607 0.04080 0.04362 0.04639 0.05186 Eigenvalues --- 0.05187 0.05471 0.07196 0.07204 0.07503 Eigenvalues --- 0.07549 0.07929 0.08523 0.09184 0.09377 Eigenvalues --- 0.09509 0.09993 0.10655 0.10955 0.11802 Eigenvalues --- 0.11870 0.12561 0.14557 0.18552 0.18962 Eigenvalues --- 0.22750 0.25288 0.25515 0.25887 0.28498 Eigenvalues --- 0.28655 0.29880 0.30408 0.31510 0.31811 Eigenvalues --- 0.31910 0.32728 0.33949 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36966 0.38788 0.39044 Eigenvalues --- 0.41454 0.41527 0.43839 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D63 1 -0.56391 -0.55990 0.17545 -0.17413 0.15667 D67 R13 D3 D33 D54 1 -0.15355 0.12361 0.11776 -0.11770 0.11219 RFO step: Lambda0=8.735190552D-06 Lambda=-1.33469252D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04940415 RMS(Int)= 0.00288133 Iteration 2 RMS(Cart)= 0.00350852 RMS(Int)= 0.00094243 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00094242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61669 -0.00013 0.00000 -0.00355 -0.00369 2.61300 R2 2.66589 0.00042 0.00000 0.00214 0.00189 2.66778 R3 2.05357 0.00004 0.00000 0.00073 0.00073 2.05431 R4 4.27392 -0.00029 0.00000 0.07119 0.07115 4.34507 R5 2.05817 -0.00004 0.00000 -0.00048 -0.00048 2.05770 R6 2.86567 -0.00036 0.00000 -0.00377 -0.00353 2.86214 R7 2.60824 0.00101 0.00000 0.00498 0.00489 2.61313 R8 4.40909 -0.00023 0.00000 -0.04932 -0.04947 4.35962 R9 2.05761 0.00000 0.00000 0.00015 0.00015 2.05776 R10 2.86005 0.00008 0.00000 0.00190 0.00209 2.86214 R11 2.05421 0.00000 0.00000 0.00009 0.00009 2.05430 R12 2.04570 0.00000 0.00000 -0.00206 -0.00206 2.04364 R13 2.61341 0.00188 0.00000 0.00127 0.00119 2.61459 R14 2.64262 0.00085 0.00000 -0.00983 -0.00942 2.63320 R15 2.04267 0.00012 0.00000 0.00066 0.00066 2.04333 R16 2.62268 0.00325 0.00000 0.01181 0.01155 2.63423 R17 2.07597 -0.00012 0.00000 -0.00033 -0.00033 2.07564 R18 2.07704 -0.00014 0.00000 -0.00081 -0.00081 2.07623 R19 2.94543 -0.00019 0.00000 -0.00277 -0.00221 2.94322 R20 2.07555 -0.00008 0.00000 -0.00024 -0.00024 2.07531 R21 2.07567 0.00000 0.00000 0.00068 0.00068 2.07635 R22 2.67771 0.00029 0.00000 0.00833 0.00840 2.68611 R23 2.68743 -0.00111 0.00000 -0.00326 -0.00370 2.68372 R24 2.09298 -0.00151 0.00000 -0.00663 -0.00663 2.08634 R25 2.06397 0.00021 0.00000 0.00306 0.00306 2.06702 A1 2.06495 0.00022 0.00000 0.00360 0.00374 2.06868 A2 2.09827 -0.00009 0.00000 -0.00119 -0.00126 2.09702 A3 2.09147 -0.00011 0.00000 -0.00129 -0.00139 2.09008 A4 1.71037 0.00020 0.00000 -0.00955 -0.00930 1.70106 A5 2.07329 0.00008 0.00000 0.00426 0.00401 2.07730 A6 2.10017 -0.00012 0.00000 0.00397 0.00372 2.10389 A7 1.73847 -0.00023 0.00000 -0.00389 -0.00383 1.73464 A8 1.65779 -0.00011 0.00000 -0.01065 -0.01092 1.64688 A9 2.02120 0.00010 0.00000 0.00248 0.00264 2.02384 A10 1.68009 0.00010 0.00000 0.01689 0.01711 1.69721 A11 2.07807 0.00012 0.00000 -0.00009 -0.00042 2.07765 A12 2.11354 -0.00031 0.00000 -0.00543 -0.00566 2.10788 A13 1.73585 0.00014 0.00000 0.00162 0.00171 1.73756 A14 1.63389 -0.00011 0.00000 0.00550 0.00521 1.63910 A15 2.02679 0.00013 0.00000 -0.00385 -0.00363 2.02316 A16 2.07341 -0.00020 0.00000 -0.00418 -0.00401 2.06940 A17 2.08913 0.00012 0.00000 0.00130 0.00118 2.09031 A18 2.09530 0.00007 0.00000 0.00099 0.00089 2.09619 A19 1.56627 0.00017 0.00000 -0.01835 -0.01841 1.54786 A20 1.88622 -0.00023 0.00000 -0.01687 -0.01693 1.86929 A21 1.78385 -0.00022 0.00000 -0.00037 0.00097 1.78482 A22 2.21052 -0.00011 0.00000 0.00950 0.00950 2.22002 A23 2.03471 -0.00003 0.00000 -0.00414 -0.00366 2.03104 A24 1.88886 0.00027 0.00000 0.01518 0.01354 1.90240 A25 1.85141 0.00002 0.00000 0.01551 0.01566 1.86707 A26 1.52130 0.00034 0.00000 0.02125 0.02134 1.54265 A27 1.77390 0.00053 0.00000 0.01633 0.01715 1.79105 A28 2.23518 -0.00024 0.00000 -0.01259 -0.01280 2.22238 A29 1.90006 -0.00041 0.00000 0.00332 0.00108 1.90113 A30 2.04766 0.00025 0.00000 -0.01693 -0.01649 2.03117 A31 1.92285 -0.00003 0.00000 -0.00093 -0.00089 1.92196 A32 1.88818 -0.00006 0.00000 -0.00129 -0.00126 1.88692 A33 1.96870 0.00007 0.00000 0.00067 0.00056 1.96926 A34 1.83613 0.00005 0.00000 0.00163 0.00161 1.83774 A35 1.93809 -0.00003 0.00000 -0.00126 -0.00120 1.93689 A36 1.90437 0.00000 0.00000 0.00127 0.00128 1.90564 A37 1.96822 0.00038 0.00000 0.00141 0.00136 1.96958 A38 1.92210 -0.00004 0.00000 0.00176 0.00177 1.92387 A39 1.88508 -0.00019 0.00000 -0.00076 -0.00074 1.88433 A40 1.93608 -0.00013 0.00000 0.00032 0.00037 1.93644 A41 1.90720 -0.00014 0.00000 -0.00185 -0.00187 1.90533 A42 1.83996 0.00010 0.00000 -0.00114 -0.00115 1.83881 A43 1.82841 -0.00054 0.00000 0.02578 0.02016 1.84856 A44 1.82195 -0.00068 0.00000 0.03466 0.02762 1.84957 A45 1.85259 0.00216 0.00000 0.02615 0.02102 1.87361 A46 1.92710 -0.00125 0.00000 -0.01246 -0.01126 1.91584 A47 1.91869 -0.00040 0.00000 -0.00732 -0.00608 1.91260 A48 1.92700 -0.00156 0.00000 -0.01390 -0.01264 1.91436 A49 1.90836 0.00002 0.00000 0.00556 0.00687 1.91522 A50 1.92864 0.00106 0.00000 0.00280 0.00267 1.93131 D1 -1.15567 -0.00018 0.00000 0.00123 0.00145 -1.15422 D2 -2.99935 -0.00005 0.00000 0.01037 0.01048 -2.98888 D3 0.60002 -0.00021 0.00000 -0.01634 -0.01636 0.58366 D4 1.73136 -0.00012 0.00000 0.00595 0.00610 1.73746 D5 -0.11232 0.00000 0.00000 0.01509 0.01512 -0.09720 D6 -2.79613 -0.00016 0.00000 -0.01162 -0.01171 -2.80784 D7 -0.01588 0.00015 0.00000 0.01731 0.01730 0.00143 D8 2.88596 0.00007 0.00000 0.00865 0.00857 2.89452 D9 -2.90393 0.00009 0.00000 0.01259 0.01266 -2.89127 D10 -0.00210 0.00002 0.00000 0.00394 0.00393 0.00182 D11 -3.04959 -0.00007 0.00000 0.00514 0.00537 -3.04422 D12 0.98576 0.00004 0.00000 0.00680 0.00644 0.99221 D13 -1.00438 -0.00008 0.00000 -0.00357 -0.00265 -1.00703 D14 -0.93541 0.00000 0.00000 0.00588 0.00599 -0.92942 D15 3.09995 0.00011 0.00000 0.00753 0.00706 3.10701 D16 1.10981 -0.00001 0.00000 -0.00284 -0.00203 1.10778 D17 1.11109 0.00004 0.00000 0.00520 0.00551 1.11660 D18 -1.13674 0.00015 0.00000 0.00686 0.00659 -1.13015 D19 -3.12688 0.00003 0.00000 -0.00351 -0.00251 -3.12939 D20 -0.57963 0.00008 0.00000 0.01661 0.01666 -0.56297 D21 -2.75261 0.00001 0.00000 0.01382 0.01382 -2.73879 D22 1.52970 0.00001 0.00000 0.01467 0.01466 1.54436 D23 1.20563 0.00022 0.00000 -0.00037 -0.00027 1.20536 D24 -0.96735 0.00015 0.00000 -0.00316 -0.00311 -0.97046 D25 -2.96823 0.00015 0.00000 -0.00231 -0.00227 -2.97050 D26 3.00671 -0.00007 0.00000 -0.00977 -0.00972 2.99699 D27 0.83373 -0.00015 0.00000 -0.01257 -0.01256 0.82117 D28 -1.16714 -0.00014 0.00000 -0.01172 -0.01172 -1.17886 D29 1.15197 -0.00013 0.00000 -0.00164 -0.00195 1.15002 D30 -1.74900 -0.00007 0.00000 0.00700 0.00678 -1.74222 D31 2.97555 0.00012 0.00000 0.01041 0.01031 2.98586 D32 0.07458 0.00019 0.00000 0.01905 0.01904 0.09363 D33 -0.55955 -0.00001 0.00000 -0.01764 -0.01762 -0.57716 D34 2.82267 0.00006 0.00000 -0.00900 -0.00889 2.81379 D35 -1.00912 0.00012 0.00000 0.00863 0.00899 -1.00013 D36 3.02405 0.00025 0.00000 0.01226 0.01214 3.03620 D37 0.97639 -0.00011 0.00000 0.02436 0.02319 0.99957 D38 -3.11944 -0.00006 0.00000 0.00397 0.00445 -3.11498 D39 0.91374 0.00007 0.00000 0.00760 0.00761 0.92134 D40 -1.13393 -0.00029 0.00000 0.01969 0.01865 -1.11528 D41 1.11740 -0.00020 0.00000 0.00645 0.00675 1.12415 D42 -1.13262 -0.00007 0.00000 0.01008 0.00990 -1.12271 D43 3.10290 -0.00042 0.00000 0.02218 0.02095 3.12385 D44 2.69528 -0.00001 0.00000 0.01652 0.01647 2.71176 D45 -1.58947 0.00000 0.00000 0.01725 0.01722 -1.57225 D46 0.51873 0.00001 0.00000 0.01839 0.01831 0.53705 D47 0.95798 -0.00001 0.00000 -0.00593 -0.00595 0.95203 D48 2.95641 0.00000 0.00000 -0.00520 -0.00520 2.95121 D49 -1.21857 0.00000 0.00000 -0.00406 -0.00411 -1.22268 D50 -0.82885 -0.00013 0.00000 -0.00993 -0.00992 -0.83877 D51 1.16958 -0.00012 0.00000 -0.00920 -0.00917 1.16041 D52 -3.00540 -0.00012 0.00000 -0.00806 -0.00808 -3.01348 D53 0.01353 0.00003 0.00000 -0.00869 -0.00869 0.00483 D54 1.74534 0.00041 0.00000 0.02749 0.02738 1.77271 D55 -1.88334 -0.00041 0.00000 -0.03576 -0.03609 -1.91944 D56 -1.79643 0.00005 0.00000 0.02542 0.02564 -1.77079 D57 -0.06461 0.00043 0.00000 0.06160 0.06170 -0.00291 D58 2.58989 -0.00039 0.00000 -0.00165 -0.00177 2.58812 D59 1.93294 -0.00020 0.00000 -0.00995 -0.00936 1.92358 D60 -2.61843 0.00018 0.00000 0.02624 0.02670 -2.59173 D61 0.03607 -0.00064 0.00000 -0.03702 -0.03677 -0.00069 D62 2.24924 -0.00089 0.00000 -0.09525 -0.09569 2.15355 D63 -2.35990 -0.00082 0.00000 -0.11767 -0.11729 -2.47719 D64 0.26105 -0.00064 0.00000 -0.08199 -0.08232 0.17873 D65 -2.26533 0.00140 0.00000 0.11195 0.11274 -2.15259 D66 -0.31641 0.00152 0.00000 0.13778 0.13856 -0.17784 D67 2.39750 0.00067 0.00000 0.08284 0.08338 2.48088 D68 0.03350 -0.00007 0.00000 -0.01698 -0.01698 0.01652 D69 2.19880 0.00006 0.00000 -0.01336 -0.01334 2.18546 D70 -2.06316 0.00002 0.00000 -0.01566 -0.01563 -2.07879 D71 -2.13471 -0.00006 0.00000 -0.01529 -0.01530 -2.15001 D72 0.03060 0.00007 0.00000 -0.01167 -0.01166 0.01893 D73 2.05182 0.00003 0.00000 -0.01397 -0.01396 2.03787 D74 2.13243 -0.00011 0.00000 -0.01730 -0.01733 2.11510 D75 -1.98545 0.00002 0.00000 -0.01368 -0.01369 -1.99914 D76 0.03578 -0.00002 0.00000 -0.01598 -0.01598 0.01980 D77 -0.45533 0.00083 0.00000 0.16789 0.16813 -0.28720 D78 1.63343 -0.00045 0.00000 0.15996 0.15915 1.79258 D79 -2.51739 -0.00021 0.00000 0.15032 0.15117 -2.36622 D80 0.47624 -0.00133 0.00000 -0.18896 -0.18933 0.28691 D81 -1.61259 -0.00026 0.00000 -0.18197 -0.18124 -1.79383 D82 2.54513 -0.00060 0.00000 -0.18015 -0.18089 2.36424 Item Value Threshold Converged? Maximum Force 0.003248 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.320815 0.001800 NO RMS Displacement 0.049146 0.001200 NO Predicted change in Energy=-8.458327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782640 0.705523 1.528845 2 6 0 -1.103694 1.365749 0.357094 3 6 0 -1.113010 -1.367577 0.360391 4 6 0 -0.788372 -0.706194 1.530578 5 1 0 -0.312625 1.244106 2.347858 6 1 0 -0.324296 -1.246766 2.351661 7 6 0 0.715726 0.688990 -0.875202 8 1 0 0.386137 1.340228 -1.673191 9 6 0 0.717742 -0.694587 -0.871576 10 1 0 0.388390 -1.352885 -1.663625 11 1 0 -0.978858 -2.446962 0.308595 12 1 0 -0.963614 2.444232 0.303024 13 6 0 -2.113951 -0.777504 -0.611143 14 1 0 -1.932488 -1.165277 -1.622648 15 1 0 -3.113079 -1.142303 -0.335828 16 6 0 -2.117658 0.779955 -0.603466 17 1 0 -1.957208 1.177995 -1.614345 18 1 0 -3.112988 1.136871 -0.304803 19 8 0 1.782282 1.146214 -0.103811 20 8 0 1.787039 -1.143156 -0.097912 21 6 0 2.579710 0.003109 0.175251 22 1 0 3.471648 0.002126 -0.475411 23 1 0 2.871179 0.007903 1.229514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382741 0.000000 3 C 2.402535 2.733344 0.000000 4 C 1.411729 2.401966 1.382807 0.000000 5 H 1.087091 2.145630 3.378096 2.167475 0.000000 6 H 2.167612 3.378017 2.145186 1.087089 2.490902 7 C 2.832810 2.299313 3.016692 3.161744 3.428378 8 H 3.467264 2.518393 3.703391 3.978875 4.082443 9 C 3.158080 3.012016 2.307013 2.835288 3.896786 10 H 3.974949 3.701430 2.520131 3.464955 4.829884 11 H 3.386100 3.815062 1.088922 2.135369 4.269244 12 H 2.135063 1.088885 3.815167 3.385673 2.458746 13 C 2.924261 2.559616 1.514578 2.519765 4.010906 14 H 3.841087 3.318489 2.155206 3.385645 4.918739 15 H 3.510329 3.287566 2.129729 3.012960 4.554081 16 C 2.516856 1.514580 2.559342 2.920579 3.490543 17 H 3.388581 2.156458 3.330494 3.847972 4.290464 18 H 2.996473 2.127853 3.273325 3.488460 3.858775 19 O 3.072230 2.930782 3.862298 3.565235 3.226283 20 O 3.559101 3.854604 2.944604 3.078255 4.011160 21 C 3.692018 3.931579 3.943253 3.699188 3.824382 22 H 4.755079 4.846265 4.857339 4.761668 4.882017 23 H 3.731844 4.290044 4.303613 3.740706 3.593814 6 7 8 9 10 6 H 0.000000 7 C 3.904029 0.000000 8 H 4.837012 1.081446 0.000000 9 C 3.432201 1.383583 2.212017 0.000000 10 H 4.079425 2.213146 2.693130 1.081282 0.000000 11 H 2.458260 3.755953 4.487036 2.709626 2.637428 12 H 4.269556 2.699865 2.635542 3.749510 4.484832 13 C 3.493033 3.198031 3.444296 2.844852 2.774975 14 H 4.288130 3.318135 3.414108 2.794526 2.328808 15 H 3.874380 4.278353 4.493997 3.893926 3.750690 16 C 4.007059 2.847837 2.779786 3.207125 3.457342 17 H 4.926974 2.816032 2.349692 3.348675 3.451030 18 H 4.529386 3.896794 3.762675 4.283686 4.506099 19 O 4.024099 1.393428 2.109458 2.260809 3.259057 20 O 3.235565 2.260233 3.257488 1.393976 2.109897 21 C 3.838255 2.246847 3.164867 2.247121 3.165766 22 H 4.895024 2.868227 3.570094 2.868163 3.571329 23 H 3.611713 3.088638 4.046754 3.089557 4.047992 11 12 13 14 15 11 H 0.000000 12 H 4.891221 0.000000 13 C 2.218432 3.540983 0.000000 14 H 2.506357 4.204222 1.098380 0.000000 15 H 2.583082 4.229842 1.098696 1.746490 0.000000 16 C 3.541428 2.218865 1.557483 2.203848 2.181185 17 H 4.218433 2.503376 2.203397 2.343417 2.890402 18 H 4.215997 2.588138 2.180998 2.903477 2.279385 19 O 4.550263 3.064361 4.374781 4.631347 5.408854 20 O 3.084695 4.538303 3.951560 4.019974 4.905891 21 C 4.322504 4.304713 4.822678 4.995748 5.829324 22 H 5.140010 5.122636 5.641380 5.646563 6.684896 23 H 4.658030 4.636779 5.371815 5.708449 6.291630 16 17 18 19 20 16 C 0.000000 17 H 1.098206 0.000000 18 H 1.098759 1.747117 0.000000 19 O 3.948840 4.033177 4.899404 0.000000 20 O 4.381849 4.659045 5.408475 2.289383 0.000000 21 C 4.824433 5.016636 5.824318 1.421427 1.420165 22 H 5.644622 5.670302 6.683876 2.073881 2.071735 23 H 5.370696 5.724506 6.280044 2.063784 2.064547 21 22 23 21 C 0.000000 22 H 1.104046 0.000000 23 H 1.093822 1.807586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813068 0.703458 1.467778 2 6 0 -1.098499 1.366126 0.288213 3 6 0 -1.110423 -1.367191 0.286183 4 6 0 -0.820147 -0.708254 1.466732 5 1 0 -0.367142 1.240092 2.301409 6 1 0 -0.381211 -1.250771 2.300263 7 6 0 0.756167 0.689837 -0.890639 8 1 0 0.451073 1.342846 -1.696879 9 6 0 0.756801 -0.693745 -0.889510 10 1 0 0.450563 -1.350280 -1.692225 11 1 0 -0.975782 -2.446610 0.236409 12 1 0 -0.955880 2.444569 0.240328 13 6 0 -2.081463 -0.774378 -0.713617 14 1 0 -1.870333 -1.160486 -1.719988 15 1 0 -3.088677 -1.138702 -0.468832 16 6 0 -2.083964 0.783068 -0.703177 17 1 0 -1.893134 1.182789 -1.708097 18 1 0 -3.087414 1.140410 -0.433610 19 8 0 1.799713 1.144618 -0.087006 20 8 0 1.802187 -1.144763 -0.085196 21 6 0 2.587430 0.000231 0.213552 22 1 0 3.498337 -0.000438 -0.410278 23 1 0 2.847398 0.002824 1.276029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517188 0.9974872 0.9262195 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8499252460 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.009652 -0.001175 -0.003785 Ang= 1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575086 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000121010 -0.000067279 0.000014632 2 6 -0.000089251 -0.000001382 0.000104841 3 6 0.000118268 0.000133977 0.000152252 4 6 -0.000042685 -0.000013676 -0.000270894 5 1 -0.000003328 -0.000007542 -0.000000132 6 1 -0.000005624 0.000003008 0.000014806 7 6 0.000317216 -0.000330797 0.000156132 8 1 -0.000091957 -0.000006837 0.000063063 9 6 0.001203893 0.000361177 0.000364550 10 1 0.000003370 0.000020442 0.000011657 11 1 0.000033050 0.000002860 0.000053244 12 1 0.000021563 0.000009760 0.000019093 13 6 0.000034280 -0.000069396 0.000009905 14 1 -0.000039244 -0.000009270 -0.000015775 15 1 -0.000006757 -0.000008731 0.000025755 16 6 -0.000063105 0.000041543 0.000002544 17 1 0.000044724 0.000019905 -0.000012678 18 1 -0.000003325 0.000008966 -0.000065821 19 8 -0.000310124 -0.000441584 0.000091829 20 8 -0.001361894 -0.000133999 0.000137594 21 6 -0.000201271 0.000488746 -0.000965964 22 1 0.000460818 0.000127079 0.000212955 23 1 -0.000139627 -0.000126970 -0.000103588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361894 RMS 0.000291910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028895 RMS 0.000138477 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00029 0.00183 0.00338 0.00459 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02380 0.02529 0.02832 0.03218 0.03500 Eigenvalues --- 0.03609 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05189 0.05474 0.07199 0.07206 0.07503 Eigenvalues --- 0.07549 0.07939 0.08524 0.09193 0.09451 Eigenvalues --- 0.09533 0.10082 0.10657 0.10964 0.11803 Eigenvalues --- 0.11868 0.12638 0.14565 0.18601 0.18984 Eigenvalues --- 0.23137 0.25511 0.25776 0.25891 0.28656 Eigenvalues --- 0.29201 0.29885 0.30411 0.31512 0.31911 Eigenvalues --- 0.31973 0.32738 0.33959 0.35268 0.35272 Eigenvalues --- 0.35972 0.36064 0.37265 0.38790 0.39081 Eigenvalues --- 0.41533 0.41597 0.43844 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56445 0.55935 0.17486 -0.17404 -0.15717 D67 R13 D3 D33 D20 1 0.15545 -0.12391 -0.11818 0.11709 0.11263 RFO step: Lambda0=6.152114516D-07 Lambda=-2.40490559D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00902865 RMS(Int)= 0.00005618 Iteration 2 RMS(Cart)= 0.00006755 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 -0.00001 0.00000 -0.00055 -0.00055 2.61246 R2 2.66778 -0.00009 0.00000 -0.00059 -0.00058 2.66721 R3 2.05431 0.00000 0.00000 0.00003 0.00003 2.05433 R4 4.34507 0.00000 0.00000 0.01400 0.01400 4.35908 R5 2.05770 0.00001 0.00000 0.00005 0.00005 2.05775 R6 2.86214 0.00001 0.00000 -0.00039 -0.00039 2.86175 R7 2.61313 -0.00023 0.00000 0.00057 0.00057 2.61370 R8 4.35962 -0.00004 0.00000 -0.02075 -0.02075 4.33888 R9 2.05776 0.00000 0.00000 0.00003 0.00003 2.05780 R10 2.86214 -0.00001 0.00000 0.00068 0.00067 2.86281 R11 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R12 2.04364 -0.00002 0.00000 -0.00037 -0.00037 2.04326 R13 2.61459 -0.00035 0.00000 -0.00042 -0.00043 2.61416 R14 2.63320 -0.00055 0.00000 -0.00307 -0.00307 2.63013 R15 2.04333 -0.00002 0.00000 0.00046 0.00046 2.04379 R16 2.63423 -0.00103 0.00000 -0.00118 -0.00118 2.63305 R17 2.07564 0.00001 0.00000 -0.00019 -0.00019 2.07544 R18 2.07623 0.00002 0.00000 -0.00003 -0.00003 2.07620 R19 2.94322 0.00001 0.00000 0.00033 0.00032 2.94354 R20 2.07531 0.00002 0.00000 0.00034 0.00034 2.07565 R21 2.07635 -0.00001 0.00000 0.00003 0.00003 2.07638 R22 2.68611 -0.00044 0.00000 -0.00152 -0.00151 2.68459 R23 2.68372 0.00018 0.00000 0.00074 0.00074 2.68447 R24 2.08634 0.00025 0.00000 0.00094 0.00094 2.08728 R25 2.06702 -0.00014 0.00000 -0.00046 -0.00046 2.06656 A1 2.06868 -0.00004 0.00000 0.00097 0.00095 2.06964 A2 2.09702 0.00003 0.00000 -0.00061 -0.00060 2.09641 A3 2.09008 0.00001 0.00000 0.00002 0.00002 2.09011 A4 1.70106 -0.00008 0.00000 -0.00457 -0.00455 1.69652 A5 2.07730 -0.00001 0.00000 0.00005 0.00004 2.07734 A6 2.10389 0.00005 0.00000 0.00375 0.00369 2.10759 A7 1.73464 0.00003 0.00000 0.00092 0.00092 1.73556 A8 1.64688 0.00002 0.00000 -0.00575 -0.00575 1.64112 A9 2.02384 -0.00002 0.00000 0.00020 0.00020 2.02405 A10 1.69721 -0.00004 0.00000 0.00413 0.00415 1.70136 A11 2.07765 -0.00002 0.00000 -0.00094 -0.00095 2.07671 A12 2.10788 0.00004 0.00000 -0.00353 -0.00359 2.10430 A13 1.73756 0.00000 0.00000 -0.00108 -0.00108 1.73648 A14 1.63910 0.00005 0.00000 0.00732 0.00732 1.64642 A15 2.02316 -0.00002 0.00000 0.00019 0.00019 2.02335 A16 2.06940 0.00005 0.00000 -0.00118 -0.00120 2.06820 A17 2.09031 -0.00003 0.00000 0.00015 0.00015 2.09046 A18 2.09619 -0.00002 0.00000 0.00089 0.00090 2.09709 A19 1.54786 -0.00002 0.00000 -0.00655 -0.00654 1.54132 A20 1.86929 0.00006 0.00000 -0.00354 -0.00356 1.86572 A21 1.78482 -0.00015 0.00000 0.00056 0.00058 1.78540 A22 2.22002 0.00003 0.00000 0.00319 0.00315 2.22317 A23 2.03104 0.00001 0.00000 0.00233 0.00231 2.03336 A24 1.90240 0.00001 0.00000 0.00001 0.00000 1.90240 A25 1.86707 -0.00002 0.00000 0.00390 0.00388 1.87095 A26 1.54265 0.00004 0.00000 0.00666 0.00669 1.54933 A27 1.79105 -0.00028 0.00000 -0.00436 -0.00434 1.78671 A28 2.22238 -0.00003 0.00000 -0.00383 -0.00386 2.21852 A29 1.90113 0.00023 0.00000 0.00000 0.00000 1.90114 A30 2.03117 -0.00008 0.00000 -0.00001 0.00000 2.03117 A31 1.92196 0.00000 0.00000 0.00102 0.00105 1.92301 A32 1.88692 0.00001 0.00000 -0.00173 -0.00170 1.88522 A33 1.96926 -0.00001 0.00000 0.00007 -0.00002 1.96923 A34 1.83774 -0.00001 0.00000 0.00097 0.00096 1.83869 A35 1.93689 0.00000 0.00000 -0.00039 -0.00037 1.93652 A36 1.90564 0.00001 0.00000 0.00007 0.00010 1.90574 A37 1.96958 -0.00007 0.00000 -0.00043 -0.00052 1.96906 A38 1.92387 0.00001 0.00000 -0.00129 -0.00126 1.92261 A39 1.88433 0.00003 0.00000 0.00234 0.00237 1.88670 A40 1.93644 0.00003 0.00000 0.00044 0.00046 1.93691 A41 1.90533 0.00002 0.00000 -0.00002 0.00000 1.90533 A42 1.83881 -0.00002 0.00000 -0.00100 -0.00102 1.83779 A43 1.84856 -0.00010 0.00000 -0.00105 -0.00108 1.84748 A44 1.84957 -0.00020 0.00000 -0.00187 -0.00189 1.84767 A45 1.87361 -0.00003 0.00000 -0.00072 -0.00073 1.87287 A46 1.91584 0.00020 0.00000 0.00240 0.00240 1.91824 A47 1.91260 -0.00010 0.00000 -0.00110 -0.00110 1.91151 A48 1.91436 0.00039 0.00000 0.00386 0.00386 1.91822 A49 1.91522 -0.00028 0.00000 -0.00268 -0.00268 1.91254 A50 1.93131 -0.00017 0.00000 -0.00173 -0.00172 1.92959 D1 -1.15422 0.00000 0.00000 0.00239 0.00239 -1.15183 D2 -2.98888 0.00002 0.00000 0.00407 0.00406 -2.98481 D3 0.58366 -0.00001 0.00000 -0.00639 -0.00641 0.57726 D4 1.73746 0.00000 0.00000 0.00407 0.00408 1.74154 D5 -0.09720 0.00003 0.00000 0.00575 0.00575 -0.09144 D6 -2.80784 -0.00001 0.00000 -0.00471 -0.00472 -2.81256 D7 0.00143 0.00001 0.00000 0.00075 0.00075 0.00217 D8 2.89452 0.00002 0.00000 0.00022 0.00023 2.89475 D9 -2.89127 0.00001 0.00000 -0.00083 -0.00084 -2.89211 D10 0.00182 0.00001 0.00000 -0.00136 -0.00136 0.00046 D11 -3.04422 0.00002 0.00000 0.00682 0.00683 -3.03740 D12 0.99221 -0.00001 0.00000 0.00665 0.00664 0.99885 D13 -1.00703 0.00002 0.00000 0.00774 0.00774 -0.99929 D14 -0.92942 0.00000 0.00000 0.00586 0.00587 -0.92355 D15 3.10701 -0.00004 0.00000 0.00569 0.00568 3.11269 D16 1.10778 -0.00001 0.00000 0.00677 0.00678 1.11456 D17 1.11660 -0.00002 0.00000 0.00492 0.00494 1.12154 D18 -1.13015 -0.00005 0.00000 0.00475 0.00475 -1.12540 D19 -3.12939 -0.00002 0.00000 0.00584 0.00585 -3.12354 D20 -0.56297 0.00003 0.00000 0.02028 0.02028 -0.54268 D21 -2.73879 0.00004 0.00000 0.02101 0.02103 -2.71776 D22 1.54436 0.00004 0.00000 0.02158 0.02158 1.56595 D23 1.20536 -0.00004 0.00000 0.01209 0.01208 1.21744 D24 -0.97046 -0.00003 0.00000 0.01282 0.01282 -0.95765 D25 -2.97050 -0.00003 0.00000 0.01339 0.01338 -2.95712 D26 2.99699 0.00000 0.00000 0.01020 0.01019 3.00718 D27 0.82117 0.00001 0.00000 0.01093 0.01093 0.83210 D28 -1.17886 0.00001 0.00000 0.01150 0.01149 -1.16737 D29 1.15002 0.00003 0.00000 0.00238 0.00238 1.15240 D30 -1.74222 0.00003 0.00000 0.00302 0.00301 -1.73921 D31 2.98586 0.00000 0.00000 0.00336 0.00337 2.98923 D32 0.09363 -0.00001 0.00000 0.00400 0.00400 0.09763 D33 -0.57716 -0.00001 0.00000 -0.00808 -0.00806 -0.58522 D34 2.81379 -0.00001 0.00000 -0.00744 -0.00743 2.80636 D35 -1.00013 -0.00005 0.00000 0.00630 0.00630 -0.99382 D36 3.03620 -0.00002 0.00000 0.00711 0.00710 3.04329 D37 0.99957 0.00008 0.00000 0.00589 0.00589 1.00546 D38 -3.11498 -0.00001 0.00000 0.00642 0.00643 -3.10856 D39 0.92134 0.00002 0.00000 0.00723 0.00722 0.92856 D40 -1.11528 0.00011 0.00000 0.00602 0.00601 -1.10927 D41 1.12415 0.00000 0.00000 0.00476 0.00476 1.12891 D42 -1.12271 0.00003 0.00000 0.00557 0.00555 -1.11716 D43 3.12385 0.00012 0.00000 0.00436 0.00434 3.12819 D44 2.71176 0.00000 0.00000 0.02207 0.02205 2.73381 D45 -1.57225 0.00000 0.00000 0.02280 0.02280 -1.54944 D46 0.53705 0.00000 0.00000 0.02175 0.02175 0.55880 D47 0.95203 0.00001 0.00000 0.01331 0.01332 0.96534 D48 2.95121 0.00001 0.00000 0.01405 0.01407 2.96528 D49 -1.22268 0.00001 0.00000 0.01300 0.01301 -1.20967 D50 -0.83877 0.00000 0.00000 0.01074 0.01074 -0.82804 D51 1.16041 -0.00001 0.00000 0.01148 0.01148 1.17189 D52 -3.01348 0.00000 0.00000 0.01043 0.01043 -3.00305 D53 0.00483 0.00001 0.00000 -0.00774 -0.00775 -0.00291 D54 1.77271 0.00003 0.00000 0.00268 0.00266 1.77537 D55 -1.91944 0.00024 0.00000 -0.00460 -0.00461 -1.92404 D56 -1.77079 -0.00003 0.00000 0.00252 0.00254 -1.76825 D57 -0.00291 -0.00001 0.00000 0.01294 0.01294 0.01003 D58 2.58812 0.00020 0.00000 0.00566 0.00568 2.59380 D59 1.92358 -0.00013 0.00000 -0.00879 -0.00878 1.91480 D60 -2.59173 -0.00011 0.00000 0.00164 0.00162 -2.59010 D61 -0.00069 0.00010 0.00000 -0.00564 -0.00564 -0.00633 D62 2.15355 0.00010 0.00000 0.00726 0.00725 2.16080 D63 -2.47719 0.00001 0.00000 0.00065 0.00065 -2.47654 D64 0.17873 0.00010 0.00000 0.01099 0.01099 0.18971 D65 -2.15259 -0.00016 0.00000 -0.00424 -0.00423 -2.15682 D66 -0.17784 -0.00022 0.00000 -0.00189 -0.00189 -0.17973 D67 2.48088 -0.00003 0.00000 -0.00964 -0.00965 2.47123 D68 0.01652 -0.00001 0.00000 -0.02599 -0.02599 -0.00947 D69 2.18546 -0.00003 0.00000 -0.02767 -0.02768 2.15778 D70 -2.07879 -0.00003 0.00000 -0.02865 -0.02865 -2.10744 D71 -2.15001 -0.00001 0.00000 -0.02708 -0.02707 -2.17708 D72 0.01893 -0.00003 0.00000 -0.02876 -0.02876 -0.00983 D73 2.03787 -0.00002 0.00000 -0.02975 -0.02973 2.00813 D74 2.11510 -0.00001 0.00000 -0.02808 -0.02808 2.08702 D75 -1.99914 -0.00003 0.00000 -0.02976 -0.02978 -2.02891 D76 0.01980 -0.00002 0.00000 -0.03074 -0.03074 -0.01095 D77 -0.28720 -0.00022 0.00000 -0.01215 -0.01215 -0.29935 D78 1.79258 0.00034 0.00000 -0.00659 -0.00660 1.78599 D79 -2.36622 0.00020 0.00000 -0.00790 -0.00790 -2.37413 D80 0.28691 0.00028 0.00000 0.00865 0.00865 0.29556 D81 -1.79383 -0.00016 0.00000 0.00403 0.00403 -1.78980 D82 2.36424 -0.00001 0.00000 0.00542 0.00542 2.36966 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.045937 0.001800 NO RMS Displacement 0.009030 0.001200 NO Predicted change in Energy=-1.190082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786902 0.706414 1.529612 2 6 0 -1.111586 1.367376 0.359619 3 6 0 -1.103889 -1.365362 0.356874 4 6 0 -0.784033 -0.705007 1.529316 5 1 0 -0.321588 1.246699 2.350206 6 1 0 -0.317016 -1.244059 2.349704 7 6 0 0.718574 0.692171 -0.871473 8 1 0 0.388020 1.349561 -1.663728 9 6 0 0.714887 -0.691178 -0.871663 10 1 0 0.387575 -1.342760 -1.670417 11 1 0 -0.966102 -2.444276 0.304437 12 1 0 -0.974199 2.446293 0.306776 13 6 0 -2.116017 -0.779242 -0.605978 14 1 0 -1.950104 -1.174531 -1.617133 15 1 0 -3.111851 -1.139063 -0.312829 16 6 0 -2.115018 0.778407 -0.609690 17 1 0 -1.938668 1.169094 -1.620987 18 1 0 -3.113760 1.140479 -0.329112 19 8 0 1.781397 1.142346 -0.093743 20 8 0 1.781851 -1.146081 -0.099606 21 6 0 2.579119 -0.002442 0.173233 22 1 0 3.470021 -0.000618 -0.479684 23 1 0 2.874663 -0.004431 1.226115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382452 0.000000 3 C 2.401677 2.732750 0.000000 4 C 1.411424 2.402135 1.383110 0.000000 5 H 1.087105 2.145016 3.377607 2.167227 0.000000 6 H 2.167415 3.378072 2.145986 1.087069 2.490762 7 C 2.834056 2.306723 3.010589 3.158119 3.430547 8 H 3.462875 2.518544 3.698572 3.973724 4.077473 9 C 3.158284 3.014913 2.296034 2.830486 3.900011 10 H 3.977273 3.703156 2.516920 3.466653 4.834627 11 H 3.385265 3.814826 1.088940 2.135072 4.268942 12 H 2.134850 1.088912 3.814189 3.385477 2.457749 13 C 2.921381 2.559146 1.514934 2.517771 4.007922 14 H 3.846167 3.327454 2.156201 3.388261 4.924855 15 H 3.493675 3.276505 2.128761 3.000106 4.535326 16 C 2.519066 1.514372 2.559761 2.923591 3.492374 17 H 3.386283 2.155500 3.321484 3.843155 4.288512 18 H 3.009574 2.129445 3.284722 3.505310 3.871208 19 O 3.069443 2.936924 3.849225 3.553655 3.225883 20 O 3.561543 3.860095 2.929839 3.071107 4.018885 21 C 3.697613 3.941122 3.931389 3.693691 3.835840 22 H 4.760101 4.854581 4.845927 4.757018 4.892891 23 H 3.742255 4.303818 4.293785 3.737485 3.611776 6 7 8 9 10 6 H 0.000000 7 C 3.898386 0.000000 8 H 4.830277 1.081248 0.000000 9 C 3.427493 1.383354 2.213329 0.000000 10 H 4.082593 2.211066 2.692329 1.081527 0.000000 11 H 2.458649 3.749425 4.483360 2.698571 2.635493 12 H 4.268974 2.707525 2.634643 3.753059 4.485604 13 C 3.491206 3.204754 3.452657 2.844707 2.778228 14 H 4.290409 3.341022 3.440936 2.809187 2.344330 15 H 3.861504 4.282249 4.501919 3.893176 3.759058 16 C 4.010137 2.846965 2.775322 3.199480 3.447820 17 H 4.921326 2.801814 2.334067 3.326176 3.423924 18 H 4.547951 3.896398 3.753316 4.278769 4.497213 19 O 4.008578 1.391803 2.109334 2.259296 3.256439 20 O 3.227068 2.259537 3.258447 1.393349 2.109535 21 C 3.829652 2.243998 3.162792 2.245335 3.162019 22 H 4.888071 2.864248 3.567026 2.867279 3.566604 23 H 3.603602 3.087693 4.045724 3.088192 4.045569 11 12 13 14 15 11 H 0.000000 12 H 4.890576 0.000000 13 C 2.218895 3.541320 0.000000 14 H 2.504584 4.214758 1.098278 0.000000 15 H 2.586279 4.219982 1.098678 1.747033 0.000000 16 C 3.541373 2.218834 1.557654 2.203657 2.181397 17 H 4.208275 2.505536 2.204021 2.343656 2.900901 18 H 4.226617 2.585968 2.181164 2.893504 2.279601 19 O 4.535543 3.074735 4.375468 4.648951 5.403398 20 O 3.065910 4.545999 3.947703 4.028795 4.898351 21 C 4.306780 4.317430 4.822332 5.009298 5.823685 22 H 5.124987 5.133905 5.641456 5.661239 6.681687 23 H 4.642608 4.654564 5.372502 5.721152 6.284433 16 17 18 19 20 16 C 0.000000 17 H 1.098388 0.000000 18 H 1.098775 1.746597 0.000000 19 O 3.947240 4.021452 4.900813 0.000000 20 O 4.376007 4.638631 5.408146 2.288435 0.000000 21 C 4.822615 5.000212 5.828164 1.420626 1.420559 22 H 5.640607 5.650196 6.683633 2.075276 2.075202 23 H 5.374006 5.714132 6.292119 2.062123 2.062799 21 22 23 21 C 0.000000 22 H 1.104541 0.000000 23 H 1.093577 1.806715 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817432 0.710393 1.464730 2 6 0 -1.108866 1.367097 0.283638 3 6 0 -1.097471 -1.365621 0.290083 4 6 0 -0.812685 -0.701017 1.469147 5 1 0 -0.376869 1.253994 2.296716 6 1 0 -0.368983 -1.236744 2.304518 7 6 0 0.757178 0.690506 -0.891555 8 1 0 0.448907 1.344856 -1.695229 9 6 0 0.755331 -0.692840 -0.887314 10 1 0 0.452225 -1.347471 -1.693096 11 1 0 -0.956789 -2.444503 0.245209 12 1 0 -0.971432 2.446032 0.231269 13 6 0 -2.081977 -0.784063 -0.703679 14 1 0 -1.886236 -1.182390 -1.708286 15 1 0 -3.085429 -1.144346 -0.438399 16 6 0 -2.082935 0.773566 -0.712470 17 1 0 -1.877799 1.161224 -1.719494 18 1 0 -3.089886 1.135127 -0.462209 19 8 0 1.796362 1.144708 -0.084763 20 8 0 1.800019 -1.143723 -0.083104 21 6 0 2.587508 0.001925 0.209024 22 1 0 3.496998 0.002898 -0.417744 23 1 0 2.852343 0.003768 1.270047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530668 0.9986416 0.9271263 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0906138243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002212 -0.000176 -0.001040 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583388 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067746 -0.000014052 0.000106435 2 6 0.000155289 0.000081658 -0.000107676 3 6 -0.000148640 0.000061692 0.000131691 4 6 0.000062525 -0.000056432 -0.000103787 5 1 -0.000012589 0.000004190 0.000001539 6 1 0.000044147 0.000008183 -0.000021989 7 6 -0.000431991 -0.000045346 0.000085440 8 1 0.000045900 -0.000038114 -0.000072844 9 6 0.000228456 -0.000046607 -0.000354392 10 1 -0.000062550 -0.000019939 0.000048768 11 1 0.000046166 0.000008961 -0.000026033 12 1 -0.000067418 0.000012114 0.000044217 13 6 0.000136529 -0.000037741 -0.000004240 14 1 0.000008155 -0.000001800 -0.000008456 15 1 -0.000007440 -0.000000935 -0.000009354 16 6 -0.000106154 -0.000026576 -0.000009682 17 1 -0.000001973 -0.000009840 0.000015541 18 1 0.000021336 0.000011902 0.000006662 19 8 0.000293288 0.000091137 0.000058730 20 8 -0.000152662 0.000126248 0.000110600 21 6 0.000056574 -0.000087592 0.000118549 22 1 -0.000058175 0.000002857 -0.000032631 23 1 0.000018974 -0.000023971 0.000022913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431991 RMS 0.000103337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308002 RMS 0.000039825 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00029 0.00235 0.00353 0.00466 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02381 0.02529 0.02833 0.03217 0.03517 Eigenvalues --- 0.03611 0.04080 0.04362 0.04649 0.05188 Eigenvalues --- 0.05189 0.05474 0.07200 0.07206 0.07503 Eigenvalues --- 0.07549 0.07942 0.08524 0.09193 0.09449 Eigenvalues --- 0.09542 0.10099 0.10657 0.10965 0.11803 Eigenvalues --- 0.11868 0.12638 0.14565 0.18600 0.18983 Eigenvalues --- 0.23131 0.25512 0.25771 0.25893 0.28657 Eigenvalues --- 0.29185 0.29885 0.30411 0.31512 0.31911 Eigenvalues --- 0.31971 0.32741 0.33962 0.35268 0.35272 Eigenvalues --- 0.35973 0.36064 0.37271 0.38790 0.39083 Eigenvalues --- 0.41535 0.41597 0.43844 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56507 0.55858 0.17546 -0.17366 -0.15684 D67 R13 D3 D33 D56 1 0.15525 -0.12385 -0.11869 0.11657 0.11285 RFO step: Lambda0=6.710906830D-11 Lambda=-6.99611409D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237033 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61246 0.00006 0.00000 0.00101 0.00101 2.61347 R2 2.66721 0.00002 0.00000 0.00008 0.00008 2.66728 R3 2.05433 0.00000 0.00000 -0.00008 -0.00008 2.05425 R4 4.35908 0.00001 0.00000 -0.01431 -0.01431 4.34476 R5 2.05775 0.00000 0.00000 0.00008 0.00008 2.05783 R6 2.86175 0.00005 0.00000 0.00063 0.00063 2.86237 R7 2.61370 -0.00007 0.00000 -0.00103 -0.00103 2.61267 R8 4.33888 -0.00005 0.00000 0.01424 0.01423 4.35311 R9 2.05780 0.00000 0.00000 -0.00009 -0.00009 2.05770 R10 2.86281 -0.00006 0.00000 -0.00072 -0.00072 2.86209 R11 2.05426 0.00000 0.00000 0.00007 0.00007 2.05434 R12 2.04326 0.00002 0.00000 0.00037 0.00037 2.04363 R13 2.61416 -0.00003 0.00000 0.00004 0.00005 2.61421 R14 2.63013 0.00031 0.00000 0.00260 0.00261 2.63273 R15 2.04379 0.00000 0.00000 -0.00037 -0.00037 2.04342 R16 2.63305 -0.00004 0.00000 -0.00141 -0.00140 2.63165 R17 2.07544 0.00001 0.00000 -0.00004 -0.00004 2.07540 R18 2.07620 0.00001 0.00000 0.00018 0.00018 2.07638 R19 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R20 2.07565 -0.00002 0.00000 -0.00001 -0.00001 2.07565 R21 2.07638 -0.00001 0.00000 -0.00019 -0.00019 2.07619 R22 2.68459 0.00005 0.00000 -0.00033 -0.00033 2.68426 R23 2.68447 -0.00003 0.00000 0.00032 0.00032 2.68478 R24 2.08728 -0.00003 0.00000 -0.00017 -0.00017 2.08711 R25 2.06656 0.00003 0.00000 0.00010 0.00010 2.06666 A1 2.06964 -0.00002 0.00000 -0.00079 -0.00079 2.06885 A2 2.09641 0.00000 0.00000 0.00001 0.00001 2.09643 A3 2.09011 0.00002 0.00000 0.00018 0.00018 2.09029 A4 1.69652 -0.00002 0.00000 0.00263 0.00264 1.69915 A5 2.07734 0.00000 0.00000 -0.00071 -0.00072 2.07662 A6 2.10759 -0.00002 0.00000 -0.00064 -0.00065 2.10694 A7 1.73556 0.00005 0.00000 0.00151 0.00151 1.73707 A8 1.64112 -0.00001 0.00000 0.00149 0.00149 1.64261 A9 2.02405 0.00002 0.00000 -0.00095 -0.00096 2.02309 A10 1.70136 0.00000 0.00000 -0.00297 -0.00297 1.69839 A11 2.07671 -0.00001 0.00000 0.00073 0.00072 2.07743 A12 2.10430 0.00003 0.00000 0.00077 0.00076 2.10506 A13 1.73648 -0.00003 0.00000 -0.00125 -0.00125 1.73523 A14 1.64642 -0.00001 0.00000 -0.00154 -0.00154 1.64488 A15 2.02335 0.00000 0.00000 0.00093 0.00093 2.02428 A16 2.06820 0.00003 0.00000 0.00081 0.00081 2.06901 A17 2.09046 -0.00002 0.00000 -0.00026 -0.00026 2.09020 A18 2.09709 -0.00001 0.00000 -0.00017 -0.00017 2.09692 A19 1.54132 0.00004 0.00000 0.00492 0.00494 1.54626 A20 1.86572 0.00001 0.00000 0.00377 0.00377 1.86949 A21 1.78540 0.00002 0.00000 0.00200 0.00200 1.78740 A22 2.22317 -0.00004 0.00000 -0.00302 -0.00305 2.22012 A23 2.03336 0.00004 0.00000 -0.00141 -0.00144 2.03191 A24 1.90240 -0.00004 0.00000 -0.00134 -0.00134 1.90105 A25 1.87095 0.00000 0.00000 -0.00375 -0.00375 1.86720 A26 1.54933 -0.00001 0.00000 -0.00415 -0.00413 1.54520 A27 1.78671 -0.00009 0.00000 -0.00282 -0.00282 1.78389 A28 2.21852 0.00003 0.00000 0.00329 0.00326 2.22178 A29 1.90114 0.00000 0.00000 0.00122 0.00121 1.90234 A30 2.03117 0.00002 0.00000 0.00137 0.00134 2.03251 A31 1.92301 0.00000 0.00000 0.00043 0.00042 1.92344 A32 1.88522 -0.00001 0.00000 -0.00015 -0.00015 1.88507 A33 1.96923 0.00002 0.00000 0.00018 0.00018 1.96941 A34 1.83869 0.00000 0.00000 -0.00023 -0.00023 1.83847 A35 1.93652 0.00000 0.00000 0.00012 0.00012 1.93664 A36 1.90574 -0.00001 0.00000 -0.00039 -0.00039 1.90535 A37 1.96906 -0.00002 0.00000 -0.00012 -0.00012 1.96894 A38 1.92261 0.00000 0.00000 -0.00047 -0.00047 1.92214 A39 1.88670 0.00000 0.00000 0.00010 0.00010 1.88680 A40 1.93691 0.00000 0.00000 -0.00018 -0.00018 1.93673 A41 1.90533 0.00002 0.00000 0.00048 0.00048 1.90581 A42 1.83779 0.00000 0.00000 0.00024 0.00024 1.83803 A43 1.84748 -0.00003 0.00000 0.00067 0.00067 1.84815 A44 1.84767 0.00011 0.00000 0.00003 0.00003 1.84770 A45 1.87287 -0.00003 0.00000 0.00006 0.00006 1.87293 A46 1.91824 -0.00001 0.00000 -0.00051 -0.00051 1.91773 A47 1.91151 0.00003 0.00000 0.00107 0.00107 1.91258 A48 1.91822 -0.00004 0.00000 -0.00059 -0.00059 1.91763 A49 1.91254 0.00002 0.00000 -0.00045 -0.00045 1.91209 A50 1.92959 0.00002 0.00000 0.00040 0.00040 1.92999 D1 -1.15183 0.00004 0.00000 0.00071 0.00071 -1.15111 D2 -2.98481 0.00000 0.00000 -0.00246 -0.00246 -2.98728 D3 0.57726 0.00001 0.00000 0.00397 0.00397 0.58123 D4 1.74154 0.00002 0.00000 -0.00192 -0.00192 1.73962 D5 -0.09144 -0.00003 0.00000 -0.00510 -0.00510 -0.09654 D6 -2.81256 -0.00001 0.00000 0.00134 0.00134 -2.81122 D7 0.00217 -0.00004 0.00000 -0.00605 -0.00605 -0.00387 D8 2.89475 -0.00003 0.00000 -0.00436 -0.00436 2.89039 D9 -2.89211 -0.00002 0.00000 -0.00340 -0.00340 -2.89551 D10 0.00046 -0.00001 0.00000 -0.00172 -0.00172 -0.00125 D11 -3.03740 -0.00002 0.00000 0.00074 0.00075 -3.03665 D12 0.99885 0.00000 0.00000 0.00138 0.00138 1.00023 D13 -0.99929 0.00003 0.00000 0.00058 0.00057 -0.99871 D14 -0.92355 -0.00002 0.00000 0.00109 0.00109 -0.92246 D15 3.11269 0.00001 0.00000 0.00173 0.00173 3.11442 D16 1.11456 0.00004 0.00000 0.00092 0.00092 1.11547 D17 1.12154 0.00000 0.00000 0.00069 0.00069 1.12223 D18 -1.12540 0.00003 0.00000 0.00133 0.00133 -1.12407 D19 -3.12354 0.00006 0.00000 0.00052 0.00052 -3.12302 D20 -0.54268 0.00000 0.00000 -0.00041 -0.00041 -0.54309 D21 -2.71776 0.00001 0.00000 0.00027 0.00027 -2.71750 D22 1.56595 0.00001 0.00000 0.00018 0.00018 1.56613 D23 1.21744 -0.00003 0.00000 0.00349 0.00350 1.22093 D24 -0.95765 -0.00002 0.00000 0.00417 0.00417 -0.95347 D25 -2.95712 -0.00002 0.00000 0.00408 0.00409 -2.95303 D26 3.00718 0.00002 0.00000 0.00579 0.00579 3.01297 D27 0.83210 0.00003 0.00000 0.00647 0.00646 0.83856 D28 -1.16737 0.00003 0.00000 0.00638 0.00638 -1.16100 D29 1.15240 0.00003 0.00000 0.00089 0.00089 1.15328 D30 -1.73921 0.00003 0.00000 -0.00079 -0.00079 -1.74000 D31 2.98923 0.00000 0.00000 -0.00219 -0.00219 2.98704 D32 0.09763 -0.00001 0.00000 -0.00387 -0.00387 0.09376 D33 -0.58522 0.00004 0.00000 0.00437 0.00437 -0.58085 D34 2.80636 0.00003 0.00000 0.00270 0.00270 2.80906 D35 -0.99382 0.00001 0.00000 0.00126 0.00126 -0.99257 D36 3.04329 -0.00002 0.00000 0.00014 0.00013 3.04342 D37 1.00546 -0.00003 0.00000 -0.00005 -0.00005 1.00541 D38 -3.10856 0.00002 0.00000 0.00163 0.00163 -3.10693 D39 0.92856 0.00000 0.00000 0.00051 0.00050 0.92906 D40 -1.10927 -0.00001 0.00000 0.00031 0.00032 -1.10895 D41 1.12891 0.00003 0.00000 0.00124 0.00123 1.13014 D42 -1.11716 0.00000 0.00000 0.00011 0.00011 -1.11705 D43 3.12819 0.00000 0.00000 -0.00008 -0.00008 3.12812 D44 2.73381 -0.00001 0.00000 -0.00016 -0.00016 2.73365 D45 -1.54944 -0.00002 0.00000 -0.00030 -0.00030 -1.54974 D46 0.55880 -0.00002 0.00000 -0.00078 -0.00078 0.55802 D47 0.96534 -0.00001 0.00000 0.00413 0.00413 0.96948 D48 2.96528 -0.00001 0.00000 0.00400 0.00400 2.96928 D49 -1.20967 -0.00002 0.00000 0.00352 0.00352 -1.20615 D50 -0.82804 0.00002 0.00000 0.00617 0.00617 -0.82187 D51 1.17189 0.00002 0.00000 0.00603 0.00603 1.17793 D52 -3.00305 0.00001 0.00000 0.00555 0.00555 -2.99750 D53 -0.00291 -0.00002 0.00000 -0.00156 -0.00156 -0.00447 D54 1.77537 -0.00002 0.00000 -0.00870 -0.00871 1.76666 D55 -1.92404 0.00008 0.00000 0.00292 0.00292 -1.92112 D56 -1.76825 -0.00007 0.00000 -0.00993 -0.00992 -1.77817 D57 0.01003 -0.00007 0.00000 -0.01707 -0.01707 -0.00703 D58 2.59380 0.00003 0.00000 -0.00545 -0.00543 2.58837 D59 1.91480 -0.00001 0.00000 0.00193 0.00193 1.91672 D60 -2.59010 -0.00001 0.00000 -0.00520 -0.00522 -2.59532 D61 -0.00633 0.00009 0.00000 0.00641 0.00641 0.00008 D62 2.16080 -0.00007 0.00000 -0.00139 -0.00139 2.15941 D63 -2.47654 0.00000 0.00000 0.00493 0.00493 -2.47161 D64 0.18971 -0.00009 0.00000 -0.00605 -0.00605 0.18367 D65 -2.15682 -0.00003 0.00000 0.00107 0.00107 -2.15575 D66 -0.17973 -0.00007 0.00000 -0.00399 -0.00400 -0.18373 D67 2.47123 0.00002 0.00000 0.00692 0.00691 2.47814 D68 -0.00947 0.00002 0.00000 -0.00092 -0.00092 -0.01039 D69 2.15778 0.00001 0.00000 -0.00176 -0.00176 2.15602 D70 -2.10744 0.00002 0.00000 -0.00129 -0.00129 -2.10873 D71 -2.17708 0.00001 0.00000 -0.00170 -0.00171 -2.17879 D72 -0.00983 0.00000 0.00000 -0.00255 -0.00255 -0.01238 D73 2.00813 0.00001 0.00000 -0.00208 -0.00208 2.00605 D74 2.08702 0.00001 0.00000 -0.00127 -0.00127 2.08576 D75 -2.02891 0.00000 0.00000 -0.00211 -0.00211 -2.03102 D76 -0.01095 0.00001 0.00000 -0.00164 -0.00164 -0.01259 D77 -0.29935 0.00006 0.00000 0.00354 0.00354 -0.29581 D78 1.78599 -0.00001 0.00000 0.00258 0.00258 1.78857 D79 -2.37413 0.00003 0.00000 0.00345 0.00345 -2.37068 D80 0.29556 0.00002 0.00000 0.00023 0.00023 0.29579 D81 -1.78980 0.00007 0.00000 0.00114 0.00114 -1.78866 D82 2.36966 0.00005 0.00000 0.00130 0.00130 2.37096 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008215 0.001800 NO RMS Displacement 0.002370 0.001200 NO Predicted change in Energy=-3.504286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786344 0.705446 1.529385 2 6 0 -1.108508 1.365798 0.357721 3 6 0 -1.106671 -1.367013 0.358468 4 6 0 -0.783119 -0.706016 1.528885 5 1 0 -0.321127 1.245880 2.349876 6 1 0 -0.314366 -1.244839 2.348486 7 6 0 0.716175 0.694741 -0.869592 8 1 0 0.389792 1.351599 -1.664280 9 6 0 0.716739 -0.688628 -0.874979 10 1 0 0.385742 -1.340922 -1.671366 11 1 0 -0.966891 -2.445560 0.304799 12 1 0 -0.973407 2.445107 0.306080 13 6 0 -2.117888 -0.780272 -0.604366 14 1 0 -1.954451 -1.177891 -1.614985 15 1 0 -3.114420 -1.136939 -0.309389 16 6 0 -2.113388 0.777351 -0.610925 17 1 0 -1.935148 1.165605 -1.622823 18 1 0 -3.111203 1.142638 -0.331611 19 8 0 1.781501 1.143943 -0.092256 20 8 0 1.781463 -1.144512 -0.101746 21 6 0 2.578427 -0.001252 0.174416 22 1 0 3.469827 0.001419 -0.477668 23 1 0 2.872641 -0.005893 1.227718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382987 0.000000 3 C 2.401820 2.732812 0.000000 4 C 1.411465 2.402066 1.382563 0.000000 5 H 1.087061 2.145468 3.377869 2.167339 0.000000 6 H 2.167325 3.377756 2.145424 1.087108 2.490728 7 C 2.830684 2.299148 3.013591 3.156374 3.427058 8 H 3.464146 2.516663 3.704290 3.975652 4.077994 9 C 3.159693 3.011933 2.303567 2.833450 3.901176 10 H 3.975702 3.698149 2.519564 3.465682 4.833383 11 H 3.385417 3.814356 1.088891 2.134988 4.269202 12 H 2.134921 1.088956 3.814808 3.385415 2.457786 13 C 2.921174 2.559311 1.514554 2.517515 4.007641 14 H 3.846881 3.328294 2.156158 3.388009 4.925702 15 H 3.492193 3.276037 2.128386 2.999986 4.533432 16 C 2.519353 1.514704 2.559590 2.923830 3.492572 17 H 3.386430 2.155450 3.320549 3.842317 4.288805 18 H 3.009885 2.129734 3.285226 3.506985 3.871118 19 O 3.068522 2.933232 3.853517 3.553551 3.224197 20 O 3.560416 3.855476 2.933022 3.070557 4.018123 21 C 3.695544 3.936485 3.934352 3.692055 3.833455 22 H 4.758036 4.849799 4.849336 4.755446 4.890299 23 H 3.739676 4.299765 4.294551 3.734361 3.609200 6 7 8 9 10 6 H 0.000000 7 C 3.896153 0.000000 8 H 4.831109 1.081442 0.000000 9 C 3.429762 1.383379 2.211881 0.000000 10 H 4.081493 2.212679 2.692533 1.081332 0.000000 11 H 2.458490 3.751453 4.487347 2.704311 2.637247 12 H 4.268659 2.701976 2.633703 3.751238 4.482365 13 C 3.491110 3.205919 3.457853 2.848989 2.778664 14 H 4.289925 3.345834 3.449091 2.814648 2.346542 15 H 3.862155 4.282796 4.506446 3.898545 3.761346 16 C 4.010466 2.842562 2.775829 3.198192 3.443438 17 H 4.920210 2.796173 2.332737 3.321138 3.416367 18 H 4.550303 3.890869 3.751885 4.278075 4.493511 19 O 4.007014 1.393182 2.109796 2.259356 3.258265 20 O 3.225864 2.259928 3.257120 1.392607 2.109578 21 C 3.826400 2.245516 3.162457 2.244905 3.163779 22 H 4.884713 2.866513 3.566181 2.865923 3.569086 23 H 3.598350 3.088680 4.046106 3.087940 4.046190 11 12 13 14 15 11 H 0.000000 12 H 4.890672 0.000000 13 C 2.219135 3.541442 0.000000 14 H 2.503564 4.216521 1.098254 0.000000 15 H 2.588745 4.218269 1.098773 1.746936 0.000000 16 C 3.541210 2.218527 1.557643 2.203717 2.181169 17 H 4.206396 2.506539 2.203879 2.343588 2.901293 18 H 4.228269 2.583263 2.181434 2.893091 2.279688 19 O 4.538265 3.072657 4.378367 4.654778 5.405518 20 O 3.067809 4.543236 3.948446 4.030888 4.900290 21 C 4.308239 4.314804 4.823769 5.013324 5.825149 22 H 5.126834 5.131101 5.643549 5.666309 6.684047 23 H 4.641741 4.652838 5.372296 5.723230 6.283858 16 17 18 19 20 16 C 0.000000 17 H 1.098384 0.000000 18 H 1.098675 1.746672 0.000000 19 O 3.946336 4.019526 4.898556 0.000000 20 O 4.372949 4.632873 5.405744 2.288475 0.000000 21 C 4.820385 4.996397 5.825499 1.420449 1.420726 22 H 5.638449 5.646279 6.680843 2.074692 2.074861 23 H 5.371644 5.710764 6.289437 2.062774 2.062668 21 22 23 21 C 0.000000 22 H 1.104452 0.000000 23 H 1.093630 1.806938 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815395 0.707301 1.466372 2 6 0 -1.103435 1.366486 0.285202 3 6 0 -1.102466 -1.366324 0.288912 4 6 0 -0.812594 -0.704161 1.467468 5 1 0 -0.373863 1.248486 2.299361 6 1 0 -0.367836 -1.242235 2.300817 7 6 0 0.755672 0.693603 -0.888269 8 1 0 0.452543 1.349699 -1.692736 9 6 0 0.755962 -0.689770 -0.892164 10 1 0 0.447865 -1.342826 -1.697070 11 1 0 -0.961531 -2.444967 0.240445 12 1 0 -0.966567 2.445701 0.236331 13 6 0 -2.085317 -0.780333 -0.703305 14 1 0 -1.892930 -1.179082 -1.708367 15 1 0 -3.090052 -1.136406 -0.436807 16 6 0 -2.080147 0.777280 -0.711390 17 1 0 -1.872683 1.164398 -1.718140 18 1 0 -3.085489 1.143145 -0.461353 19 8 0 1.798279 1.143342 -0.081014 20 8 0 1.797806 -1.145122 -0.088066 21 6 0 2.586829 -0.001788 0.209745 22 1 0 3.496662 -0.000066 -0.416366 23 1 0 2.850547 -0.005381 1.271097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529411 0.9988360 0.9273051 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0989228200 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001268 -0.000127 0.000687 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.490584517 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006401 0.000029586 -0.000114830 2 6 -0.000035751 -0.000016562 0.000109089 3 6 0.000030110 -0.000014077 -0.000078921 4 6 0.000030646 0.000026193 0.000085934 5 1 -0.000004387 0.000005302 0.000007996 6 1 0.000000253 0.000006637 -0.000005779 7 6 0.000327514 -0.000030735 -0.000040583 8 1 -0.000045848 0.000008031 0.000030669 9 6 -0.000122452 0.000025836 0.000083966 10 1 0.000043807 0.000020239 -0.000031668 11 1 -0.000034128 -0.000010286 0.000023770 12 1 0.000034856 -0.000008089 -0.000013280 13 6 -0.000049115 -0.000011912 0.000008742 14 1 0.000032240 0.000002101 -0.000004256 15 1 0.000002244 -0.000008272 -0.000036876 16 6 0.000047560 -0.000001688 -0.000008383 17 1 -0.000028673 0.000003629 -0.000001340 18 1 -0.000003009 -0.000004843 0.000029535 19 8 -0.000231499 -0.000005054 0.000016736 20 8 -0.000010097 0.000024079 0.000035283 21 6 -0.000016696 -0.000043958 -0.000104329 22 1 0.000042021 -0.000018432 0.000017302 23 1 -0.000003196 0.000022273 -0.000008775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327514 RMS 0.000062264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177451 RMS 0.000022908 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00037 0.00332 0.00373 0.00535 Eigenvalues --- 0.01347 0.01443 0.01497 0.01602 0.02302 Eigenvalues --- 0.02389 0.02530 0.02833 0.03217 0.03538 Eigenvalues --- 0.03624 0.04080 0.04362 0.04651 0.05188 Eigenvalues --- 0.05189 0.05475 0.07200 0.07202 0.07504 Eigenvalues --- 0.07547 0.07947 0.08524 0.09195 0.09465 Eigenvalues --- 0.09550 0.10131 0.10658 0.10971 0.11803 Eigenvalues --- 0.11868 0.12645 0.14569 0.18601 0.18985 Eigenvalues --- 0.23140 0.25512 0.25811 0.25893 0.28657 Eigenvalues --- 0.29227 0.29885 0.30412 0.31512 0.31912 Eigenvalues --- 0.31979 0.32748 0.33970 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37330 0.38790 0.39095 Eigenvalues --- 0.41581 0.41600 0.43844 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56207 0.56138 -0.17523 0.17382 0.15676 D63 R13 D3 D33 D20 1 -0.15592 -0.12382 -0.11793 0.11738 0.11325 RFO step: Lambda0=1.013905849D-08 Lambda=-3.70266119D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539960 RMS(Int)= 0.00001753 Iteration 2 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61347 -0.00009 0.00000 -0.00034 -0.00034 2.61312 R2 2.66728 0.00000 0.00000 -0.00001 -0.00001 2.66727 R3 2.05425 0.00001 0.00000 0.00004 0.00004 2.05429 R4 4.34476 0.00001 0.00000 0.00353 0.00353 4.34829 R5 2.05783 0.00000 0.00000 -0.00007 -0.00007 2.05776 R6 2.86237 0.00000 0.00000 -0.00010 -0.00009 2.86228 R7 2.61267 0.00007 0.00000 0.00035 0.00035 2.61302 R8 4.35311 -0.00002 0.00000 -0.00321 -0.00321 4.34990 R9 2.05770 0.00000 0.00000 0.00007 0.00007 2.05777 R10 2.86209 0.00000 0.00000 0.00012 0.00012 2.86221 R11 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R12 2.04363 0.00000 0.00000 -0.00012 -0.00012 2.04351 R13 2.61421 -0.00004 0.00000 0.00000 0.00000 2.61421 R14 2.63273 -0.00018 0.00000 -0.00045 -0.00045 2.63228 R15 2.04342 0.00000 0.00000 0.00011 0.00011 2.04353 R16 2.63165 -0.00003 0.00000 0.00006 0.00006 2.63171 R17 2.07540 0.00001 0.00000 0.00014 0.00014 2.07554 R18 2.07638 -0.00001 0.00000 -0.00008 -0.00008 2.07630 R19 2.94352 0.00000 0.00000 -0.00001 -0.00001 2.94351 R20 2.07565 0.00000 0.00000 -0.00013 -0.00013 2.07551 R21 2.07619 0.00001 0.00000 0.00008 0.00008 2.07628 R22 2.68426 0.00002 0.00000 -0.00017 -0.00016 2.68410 R23 2.68478 -0.00004 0.00000 0.00015 0.00015 2.68494 R24 2.08711 0.00002 0.00000 0.00002 0.00002 2.08713 R25 2.06666 -0.00001 0.00000 -0.00003 -0.00003 2.06663 A1 2.06885 0.00003 0.00000 0.00003 0.00002 2.06887 A2 2.09643 -0.00001 0.00000 0.00033 0.00034 2.09676 A3 2.09029 -0.00001 0.00000 0.00001 0.00002 2.09030 A4 1.69915 0.00000 0.00000 0.00003 0.00003 1.69918 A5 2.07662 -0.00001 0.00000 0.00050 0.00050 2.07712 A6 2.10694 0.00001 0.00000 -0.00115 -0.00115 2.10578 A7 1.73707 -0.00001 0.00000 -0.00139 -0.00139 1.73569 A8 1.64261 0.00000 0.00000 0.00128 0.00127 1.64388 A9 2.02309 0.00000 0.00000 0.00066 0.00067 2.02376 A10 1.69839 -0.00002 0.00000 0.00015 0.00015 1.69855 A11 2.07743 0.00000 0.00000 -0.00045 -0.00045 2.07699 A12 2.10506 0.00000 0.00000 0.00111 0.00110 2.10616 A13 1.73523 0.00002 0.00000 0.00126 0.00126 1.73649 A14 1.64488 0.00001 0.00000 -0.00131 -0.00131 1.64356 A15 2.02428 -0.00001 0.00000 -0.00069 -0.00068 2.02360 A16 2.06901 -0.00003 0.00000 -0.00001 -0.00002 2.06900 A17 2.09020 0.00001 0.00000 0.00000 0.00001 2.09021 A18 2.09692 0.00001 0.00000 -0.00028 -0.00028 2.09664 A19 1.54626 0.00000 0.00000 -0.00051 -0.00051 1.54575 A20 1.86949 -0.00001 0.00000 -0.00085 -0.00086 1.86863 A21 1.78740 -0.00005 0.00000 -0.00182 -0.00182 1.78558 A22 2.22012 0.00000 0.00000 0.00087 0.00086 2.22098 A23 2.03191 -0.00001 0.00000 0.00022 0.00022 2.03213 A24 1.90105 0.00004 0.00000 0.00056 0.00056 1.90162 A25 1.86720 0.00002 0.00000 0.00086 0.00085 1.86805 A26 1.54520 0.00001 0.00000 0.00012 0.00013 1.54533 A27 1.78389 -0.00002 0.00000 0.00233 0.00233 1.78622 A28 2.22178 -0.00001 0.00000 -0.00090 -0.00091 2.22087 A29 1.90234 -0.00001 0.00000 -0.00048 -0.00048 1.90186 A30 2.03251 0.00001 0.00000 -0.00027 -0.00027 2.03224 A31 1.92344 0.00000 0.00000 -0.00065 -0.00064 1.92280 A32 1.88507 0.00001 0.00000 0.00087 0.00087 1.88594 A33 1.96941 -0.00002 0.00000 -0.00019 -0.00022 1.96920 A34 1.83847 -0.00001 0.00000 -0.00025 -0.00026 1.83821 A35 1.93664 0.00001 0.00000 0.00008 0.00009 1.93673 A36 1.90535 0.00001 0.00000 0.00018 0.00018 1.90554 A37 1.96894 0.00002 0.00000 0.00027 0.00024 1.96919 A38 1.92214 0.00000 0.00000 0.00065 0.00066 1.92281 A39 1.88680 -0.00001 0.00000 -0.00090 -0.00089 1.88591 A40 1.93673 -0.00001 0.00000 -0.00008 -0.00007 1.93666 A41 1.90581 0.00000 0.00000 -0.00024 -0.00024 1.90557 A42 1.83803 0.00000 0.00000 0.00026 0.00026 1.83829 A43 1.84815 -0.00001 0.00000 -0.00018 -0.00018 1.84797 A44 1.84770 -0.00003 0.00000 0.00002 0.00001 1.84772 A45 1.87293 0.00000 0.00000 0.00005 0.00005 1.87298 A46 1.91773 0.00004 0.00000 0.00001 0.00001 1.91775 A47 1.91258 -0.00003 0.00000 -0.00004 -0.00004 1.91254 A48 1.91763 0.00002 0.00000 0.00018 0.00018 1.91782 A49 1.91209 0.00000 0.00000 -0.00010 -0.00010 1.91199 A50 1.92999 -0.00002 0.00000 -0.00010 -0.00010 1.92990 D1 -1.15111 -0.00001 0.00000 -0.00138 -0.00138 -1.15249 D2 -2.98728 0.00001 0.00000 0.00010 0.00010 -2.98718 D3 0.58123 -0.00001 0.00000 -0.00011 -0.00011 0.58112 D4 1.73962 0.00000 0.00000 0.00029 0.00030 1.73992 D5 -0.09654 0.00001 0.00000 0.00177 0.00177 -0.09477 D6 -2.81122 0.00000 0.00000 0.00156 0.00156 -2.80966 D7 -0.00387 0.00000 0.00000 0.00458 0.00458 0.00071 D8 2.89039 0.00000 0.00000 0.00326 0.00326 2.89365 D9 -2.89551 0.00000 0.00000 0.00287 0.00287 -2.89264 D10 -0.00125 0.00000 0.00000 0.00155 0.00155 0.00030 D11 -3.03665 0.00001 0.00000 -0.00496 -0.00496 -3.04161 D12 1.00023 0.00001 0.00000 -0.00551 -0.00551 0.99473 D13 -0.99871 0.00000 0.00000 -0.00501 -0.00501 -1.00372 D14 -0.92246 0.00000 0.00000 -0.00478 -0.00478 -0.92724 D15 3.11442 0.00000 0.00000 -0.00533 -0.00533 3.10909 D16 1.11547 -0.00001 0.00000 -0.00483 -0.00483 1.11065 D17 1.12223 0.00000 0.00000 -0.00404 -0.00404 1.11820 D18 -1.12407 0.00000 0.00000 -0.00459 -0.00458 -1.12865 D19 -3.12302 -0.00001 0.00000 -0.00409 -0.00408 -3.12710 D20 -0.54309 0.00000 0.00000 -0.00901 -0.00901 -0.55210 D21 -2.71750 0.00000 0.00000 -0.00960 -0.00960 -2.72710 D22 1.56613 0.00000 0.00000 -0.00976 -0.00976 1.55637 D23 1.22093 0.00000 0.00000 -0.00840 -0.00840 1.21253 D24 -0.95347 -0.00001 0.00000 -0.00900 -0.00900 -0.96247 D25 -2.95303 0.00000 0.00000 -0.00915 -0.00916 -2.96219 D26 3.01297 -0.00001 0.00000 -0.00918 -0.00918 3.00378 D27 0.83856 -0.00002 0.00000 -0.00978 -0.00978 0.82879 D28 -1.16100 -0.00001 0.00000 -0.00994 -0.00994 -1.17094 D29 1.15328 0.00000 0.00000 -0.00146 -0.00147 1.15181 D30 -1.74000 0.00000 0.00000 -0.00018 -0.00019 -1.74018 D31 2.98704 0.00001 0.00000 -0.00002 -0.00002 2.98702 D32 0.09376 0.00001 0.00000 0.00126 0.00126 0.09502 D33 -0.58085 0.00000 0.00000 -0.00026 -0.00026 -0.58110 D34 2.80906 0.00000 0.00000 0.00102 0.00102 2.81008 D35 -0.99257 0.00000 0.00000 -0.00542 -0.00542 -0.99799 D36 3.04342 0.00001 0.00000 -0.00468 -0.00468 3.03874 D37 1.00541 0.00000 0.00000 -0.00462 -0.00462 1.00079 D38 -3.10693 0.00000 0.00000 -0.00531 -0.00532 -3.11224 D39 0.92906 0.00000 0.00000 -0.00457 -0.00457 0.92449 D40 -1.10895 0.00000 0.00000 -0.00451 -0.00452 -1.11347 D41 1.13014 0.00001 0.00000 -0.00452 -0.00453 1.12561 D42 -1.11705 0.00001 0.00000 -0.00378 -0.00379 -1.12084 D43 3.12812 0.00000 0.00000 -0.00372 -0.00373 3.12439 D44 2.73365 -0.00001 0.00000 -0.00941 -0.00941 2.72423 D45 -1.54974 -0.00001 0.00000 -0.00957 -0.00957 -1.55931 D46 0.55802 -0.00001 0.00000 -0.00888 -0.00888 0.54914 D47 0.96948 0.00000 0.00000 -0.00899 -0.00899 0.96048 D48 2.96928 0.00000 0.00000 -0.00915 -0.00915 2.96013 D49 -1.20615 0.00001 0.00000 -0.00846 -0.00846 -1.21461 D50 -0.82187 -0.00002 0.00000 -0.00961 -0.00961 -0.83148 D51 1.17793 -0.00002 0.00000 -0.00977 -0.00977 1.16816 D52 -2.99750 -0.00001 0.00000 -0.00907 -0.00907 -3.00657 D53 -0.00447 0.00000 0.00000 0.00632 0.00632 0.00185 D54 1.76666 0.00003 0.00000 0.00679 0.00679 1.77345 D55 -1.92112 0.00002 0.00000 0.00346 0.00346 -1.91766 D56 -1.77817 0.00002 0.00000 0.00732 0.00732 -1.77085 D57 -0.00703 0.00005 0.00000 0.00779 0.00779 0.00075 D58 2.58837 0.00003 0.00000 0.00445 0.00446 2.59282 D59 1.91672 -0.00004 0.00000 0.00407 0.00407 1.92080 D60 -2.59532 -0.00001 0.00000 0.00454 0.00454 -2.59079 D61 0.00008 -0.00003 0.00000 0.00121 0.00121 0.00128 D62 2.15941 0.00002 0.00000 -0.00250 -0.00250 2.15690 D63 -2.47161 -0.00001 0.00000 -0.00397 -0.00397 -2.47558 D64 0.18367 0.00004 0.00000 -0.00090 -0.00090 0.18277 D65 -2.15575 -0.00001 0.00000 -0.00286 -0.00285 -2.15860 D66 -0.18373 0.00000 0.00000 -0.00100 -0.00100 -0.18473 D67 2.47814 -0.00002 0.00000 -0.00414 -0.00414 2.47400 D68 -0.01039 0.00000 0.00000 0.01243 0.01243 0.00204 D69 2.15602 0.00001 0.00000 0.01343 0.01343 2.16945 D70 -2.10873 0.00001 0.00000 0.01356 0.01356 -2.09517 D71 -2.17879 0.00001 0.00000 0.01336 0.01337 -2.16542 D72 -0.01238 0.00002 0.00000 0.01437 0.01437 0.00199 D73 2.00605 0.00002 0.00000 0.01450 0.01450 2.02056 D74 2.08576 0.00001 0.00000 0.01352 0.01352 2.09928 D75 -2.03102 0.00002 0.00000 0.01452 0.01452 -2.01650 D76 -0.01259 0.00001 0.00000 0.01465 0.01465 0.00207 D77 -0.29581 -0.00004 0.00000 0.00030 0.00030 -0.29551 D78 1.78857 0.00000 0.00000 0.00056 0.00056 1.78913 D79 -2.37068 -0.00002 0.00000 0.00042 0.00042 -2.37026 D80 0.29579 0.00002 0.00000 0.00047 0.00048 0.29626 D81 -1.78866 -0.00003 0.00000 0.00032 0.00033 -1.78833 D82 2.37096 -0.00002 0.00000 0.00040 0.00040 2.37136 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.024856 0.001800 NO RMS Displacement 0.005400 0.001200 NO Predicted change in Energy=-1.853931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784382 0.705269 1.529288 2 6 0 -1.106869 1.366177 0.358239 3 6 0 -1.108421 -1.366634 0.358116 4 6 0 -0.785628 -0.706190 1.529275 5 1 0 -0.317129 1.244536 2.349421 6 1 0 -0.319545 -1.246208 2.349585 7 6 0 0.716142 0.690940 -0.872757 8 1 0 0.386598 1.344580 -1.668709 9 6 0 0.717013 -0.692437 -0.871452 10 1 0 0.388859 -1.347902 -1.666490 11 1 0 -0.971751 -2.445672 0.305594 12 1 0 -0.968554 2.444986 0.305422 13 6 0 -2.115468 -0.778451 -0.608301 14 1 0 -1.943467 -1.170631 -1.619707 15 1 0 -3.112951 -1.139800 -0.322542 16 6 0 -2.115722 0.779186 -0.607075 17 1 0 -1.945859 1.172937 -1.618215 18 1 0 -3.112710 1.139789 -0.318693 19 8 0 1.781625 1.144798 -0.098771 20 8 0 1.781749 -1.143715 -0.095477 21 6 0 2.578692 0.001251 0.174021 22 1 0 3.470026 0.000478 -0.478176 23 1 0 2.873125 0.002503 1.227254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382806 0.000000 3 C 2.401963 2.732812 0.000000 4 C 1.411460 2.401922 1.382749 0.000000 5 H 1.087085 2.145528 3.377817 2.167364 0.000000 6 H 2.167307 3.377853 2.145408 1.087088 2.490745 7 C 2.832243 2.301015 3.012921 3.158647 3.428783 8 H 3.465125 2.517822 3.700512 3.975786 4.080516 9 C 3.157739 3.012736 2.301867 2.832245 3.898120 10 H 3.975550 3.701751 2.518180 3.464698 4.831842 11 H 3.385404 3.814606 1.088926 2.134908 4.268887 12 H 2.135038 1.088922 3.814550 3.385439 2.458326 13 C 2.922756 2.559473 1.514617 2.518517 4.009317 14 H 3.844301 3.323787 2.155807 3.387091 4.922600 15 H 3.500827 3.281425 2.129058 3.005607 4.543244 16 C 2.518328 1.514653 2.559452 2.922240 3.491756 17 H 3.387405 2.155833 3.325148 3.844990 4.289525 18 H 3.004156 2.129058 3.279848 3.498277 3.865887 19 O 3.070530 2.932792 3.855957 3.559141 3.226199 20 O 3.555788 3.853509 2.934029 3.069638 4.010805 21 C 3.693596 3.934504 3.936979 3.695381 3.829347 22 H 4.756745 4.848989 4.850831 4.758134 4.887282 23 H 3.736637 4.295945 4.299145 3.738975 3.602724 6 7 8 9 10 6 H 0.000000 7 C 3.899830 0.000000 8 H 4.832960 1.081381 0.000000 9 C 3.428730 1.383378 2.212291 0.000000 10 H 4.079342 2.212239 2.692484 1.081390 0.000000 11 H 2.458045 3.751776 4.484305 2.703921 2.635426 12 H 4.269043 2.702404 2.635246 3.750946 4.485199 13 C 3.491880 3.201103 3.448486 2.845979 2.777713 14 H 4.289302 3.331202 3.428978 2.804766 2.339522 15 H 3.867130 4.279755 4.497905 3.894876 3.756617 16 C 4.008779 2.845669 2.776390 3.203117 3.452505 17 H 4.923473 2.806115 2.339309 3.335890 3.436258 18 H 4.540315 3.894684 3.756280 4.281282 4.501794 19 O 4.015753 1.392945 2.109673 2.259617 3.257467 20 O 3.225565 2.259566 3.257778 1.392641 2.109482 21 C 3.832624 2.245107 3.163142 2.245009 3.162762 22 H 4.889919 2.866410 3.568124 2.865986 3.567045 23 H 3.607222 3.088133 4.046059 3.088094 4.045853 11 12 13 14 15 11 H 0.000000 12 H 4.890659 0.000000 13 C 2.218765 3.541306 0.000000 14 H 2.505344 4.210613 1.098331 0.000000 15 H 2.585458 4.224153 1.098728 1.746791 0.000000 16 C 3.541376 2.218904 1.557638 2.203833 2.181269 17 H 4.212393 2.504718 2.203771 2.343570 2.896485 18 H 4.222437 2.586593 2.181287 2.897897 2.279593 19 O 4.542693 3.068770 4.375596 4.642281 5.406139 20 O 3.072086 4.539125 3.947747 4.025076 4.899965 21 C 4.313976 4.309532 4.822354 5.004068 5.826094 22 H 5.131016 5.127440 5.641047 5.655131 6.682817 23 H 4.650385 4.644782 5.372635 5.716729 6.288070 16 17 18 19 20 16 C 0.000000 17 H 1.098315 0.000000 18 H 1.098719 1.746825 0.000000 19 O 3.947324 4.025375 4.899277 0.000000 20 O 4.376021 4.645499 5.405548 2.288515 0.000000 21 C 4.822118 5.005649 5.825040 1.420363 1.420807 22 H 5.641240 5.657399 6.682506 2.074636 2.075070 23 H 5.371834 5.717448 6.285984 2.062656 2.062652 21 22 23 21 C 0.000000 22 H 1.104463 0.000000 23 H 1.093614 1.806872 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813618 0.703362 1.468015 2 6 0 -1.101812 1.366113 0.289092 3 6 0 -1.104342 -1.366695 0.284895 4 6 0 -0.815372 -0.708095 1.465885 5 1 0 -0.370124 1.241241 2.302133 6 1 0 -0.373440 -1.249500 2.298554 7 6 0 0.755849 0.691945 -0.889577 8 1 0 0.449734 1.346882 -1.693776 9 6 0 0.756184 -0.691433 -0.890286 10 1 0 0.450962 -1.345601 -1.695462 11 1 0 -0.966596 -2.445709 0.234762 12 1 0 -0.961637 2.444943 0.241894 13 6 0 -2.082761 -0.776693 -0.709419 14 1 0 -1.881677 -1.167461 -1.715995 15 1 0 -3.088233 -1.138059 -0.453205 16 6 0 -2.082491 0.780941 -0.705904 17 1 0 -1.883268 1.176103 -1.711117 18 1 0 -3.087284 1.141523 -0.445990 19 8 0 1.798629 1.144241 -0.084384 20 8 0 1.797834 -1.144273 -0.084463 21 6 0 2.587048 -0.000024 0.209694 22 1 0 3.496900 -0.000201 -0.416411 23 1 0 2.850849 -0.000432 1.271014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529168 0.9987147 0.9271988 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0862300005 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000906 0.000062 0.000085 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586073 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017206 0.000021017 -0.000032755 2 6 0.000014854 -0.000016981 0.000017137 3 6 -0.000014353 -0.000013165 0.000022033 4 6 0.000030398 0.000000480 0.000005265 5 1 0.000004437 -0.000002231 -0.000001986 6 1 0.000006184 0.000000387 -0.000004977 7 6 0.000121260 -0.000034169 0.000014496 8 1 0.000019280 -0.000012360 -0.000014496 9 6 -0.000033435 0.000032855 -0.000079937 10 1 -0.000029443 0.000004203 0.000006389 11 1 0.000004589 -0.000001806 0.000001547 12 1 -0.000010802 0.000000832 0.000015372 13 6 -0.000001077 -0.000007698 -0.000002615 14 1 0.000005308 -0.000002740 -0.000000340 15 1 0.000003307 -0.000003026 -0.000007839 16 6 0.000012105 0.000015433 -0.000000964 17 1 -0.000000160 -0.000002314 -0.000001157 18 1 0.000000495 0.000006993 -0.000000115 19 8 -0.000188436 0.000058574 0.000038983 20 8 0.000024303 0.000096734 0.000063995 21 6 0.000019400 -0.000134627 -0.000045134 22 1 0.000024714 -0.000019647 0.000004558 23 1 0.000004276 0.000013254 0.000002540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188436 RMS 0.000039584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090169 RMS 0.000017058 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03896 0.00058 0.00317 0.00347 0.00538 Eigenvalues --- 0.01346 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02401 0.02532 0.02832 0.03216 0.03535 Eigenvalues --- 0.03624 0.04080 0.04362 0.04647 0.05188 Eigenvalues --- 0.05189 0.05475 0.07193 0.07201 0.07505 Eigenvalues --- 0.07543 0.07950 0.08525 0.09195 0.09476 Eigenvalues --- 0.09559 0.10151 0.10659 0.10972 0.11803 Eigenvalues --- 0.11868 0.12651 0.14569 0.18601 0.18984 Eigenvalues --- 0.23141 0.25513 0.25825 0.25893 0.28657 Eigenvalues --- 0.29233 0.29885 0.30412 0.31512 0.31913 Eigenvalues --- 0.31982 0.32751 0.33972 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37343 0.38791 0.39098 Eigenvalues --- 0.41583 0.41602 0.43844 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56229 0.56112 -0.17488 0.17408 0.15724 D63 R13 D33 D3 D46 1 -0.15656 -0.12382 0.11775 -0.11747 -0.11194 RFO step: Lambda0=1.016730311D-08 Lambda=-8.47842592D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105198 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61312 -0.00003 0.00000 -0.00002 -0.00002 2.61311 R2 2.66727 0.00000 0.00000 -0.00003 -0.00003 2.66725 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.34829 0.00000 0.00000 -0.00099 -0.00099 4.34730 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86228 -0.00001 0.00000 -0.00004 -0.00004 2.86224 R7 2.61302 0.00000 0.00000 -0.00001 -0.00001 2.61301 R8 4.34990 -0.00002 0.00000 0.00003 0.00003 4.34993 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86221 0.00000 0.00000 0.00002 0.00002 2.86223 R11 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R12 2.04351 0.00000 0.00000 0.00005 0.00005 2.04357 R13 2.61421 -0.00005 0.00000 0.00000 0.00000 2.61420 R14 2.63228 -0.00008 0.00000 -0.00020 -0.00020 2.63208 R15 2.04353 0.00000 0.00000 -0.00002 -0.00002 2.04351 R16 2.63171 0.00001 0.00000 0.00036 0.00036 2.63207 R17 2.07554 0.00000 0.00000 -0.00001 -0.00001 2.07554 R18 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R20 2.07551 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R22 2.68410 0.00009 0.00000 0.00055 0.00055 2.68464 R23 2.68494 -0.00008 0.00000 -0.00067 -0.00067 2.68427 R24 2.08713 0.00002 0.00000 0.00009 0.00009 2.08722 R25 2.06663 0.00000 0.00000 -0.00005 -0.00005 2.06658 A1 2.06887 0.00001 0.00000 0.00001 0.00001 2.06887 A2 2.09676 0.00000 0.00000 -0.00004 -0.00004 2.09672 A3 2.09030 0.00000 0.00000 -0.00007 -0.00007 2.09024 A4 1.69918 -0.00001 0.00000 -0.00026 -0.00026 1.69892 A5 2.07712 -0.00001 0.00000 -0.00018 -0.00018 2.07693 A6 2.10578 0.00001 0.00000 0.00009 0.00009 2.10588 A7 1.73569 0.00001 0.00000 0.00037 0.00037 1.73606 A8 1.64388 0.00000 0.00000 0.00032 0.00032 1.64420 A9 2.02376 0.00000 0.00000 -0.00008 -0.00008 2.02368 A10 1.69855 -0.00001 0.00000 -0.00017 -0.00017 1.69838 A11 2.07699 0.00000 0.00000 0.00006 0.00006 2.07704 A12 2.10616 0.00001 0.00000 0.00003 0.00003 2.10619 A13 1.73649 0.00001 0.00000 -0.00018 -0.00018 1.73631 A14 1.64356 0.00000 0.00000 -0.00008 -0.00008 1.64348 A15 2.02360 0.00000 0.00000 0.00009 0.00009 2.02369 A16 2.06900 -0.00001 0.00000 -0.00001 -0.00001 2.06899 A17 2.09021 0.00000 0.00000 0.00005 0.00005 2.09026 A18 2.09664 0.00000 0.00000 0.00001 0.00001 2.09665 A19 1.54575 0.00002 0.00000 0.00050 0.00050 1.54625 A20 1.86863 -0.00001 0.00000 0.00005 0.00005 1.86868 A21 1.78558 -0.00005 0.00000 -0.00058 -0.00057 1.78501 A22 2.22098 -0.00001 0.00000 -0.00033 -0.00033 2.22066 A23 2.03213 0.00000 0.00000 0.00029 0.00029 2.03242 A24 1.90162 0.00003 0.00000 0.00002 0.00002 1.90163 A25 1.86805 0.00002 0.00000 0.00001 0.00001 1.86806 A26 1.54533 0.00000 0.00000 0.00006 0.00006 1.54539 A27 1.78622 -0.00003 0.00000 -0.00070 -0.00070 1.78552 A28 2.22087 0.00000 0.00000 0.00032 0.00032 2.22119 A29 1.90186 -0.00001 0.00000 -0.00025 -0.00025 1.90161 A30 2.03224 0.00002 0.00000 0.00025 0.00025 2.03250 A31 1.92280 0.00000 0.00000 -0.00008 -0.00008 1.92271 A32 1.88594 0.00000 0.00000 0.00007 0.00007 1.88601 A33 1.96920 -0.00001 0.00000 0.00000 0.00000 1.96919 A34 1.83821 0.00000 0.00000 -0.00001 -0.00001 1.83820 A35 1.93673 0.00000 0.00000 -0.00003 -0.00003 1.93670 A36 1.90554 0.00000 0.00000 0.00005 0.00005 1.90559 A37 1.96919 0.00000 0.00000 -0.00003 -0.00003 1.96916 A38 1.92281 0.00000 0.00000 0.00000 0.00001 1.92281 A39 1.88591 0.00000 0.00000 -0.00001 -0.00001 1.88590 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A41 1.90557 0.00000 0.00000 0.00003 0.00003 1.90560 A42 1.83829 0.00000 0.00000 0.00000 0.00000 1.83829 A43 1.84797 -0.00001 0.00000 -0.00052 -0.00052 1.84745 A44 1.84772 0.00002 0.00000 -0.00016 -0.00016 1.84756 A45 1.87298 -0.00003 0.00000 -0.00027 -0.00027 1.87271 A46 1.91775 0.00004 0.00000 0.00023 0.00023 1.91798 A47 1.91254 -0.00001 0.00000 -0.00043 -0.00043 1.91211 A48 1.91782 0.00001 0.00000 0.00005 0.00005 1.91786 A49 1.91199 0.00001 0.00000 0.00036 0.00036 1.91235 A50 1.92990 -0.00001 0.00000 0.00006 0.00006 1.92995 D1 -1.15249 0.00000 0.00000 0.00006 0.00007 -1.15242 D2 -2.98718 0.00000 0.00000 -0.00016 -0.00016 -2.98734 D3 0.58112 0.00000 0.00000 0.00031 0.00031 0.58142 D4 1.73992 -0.00001 0.00000 -0.00042 -0.00042 1.73950 D5 -0.09477 0.00000 0.00000 -0.00064 -0.00064 -0.09542 D6 -2.80966 -0.00001 0.00000 -0.00018 -0.00018 -2.80984 D7 0.00071 -0.00001 0.00000 -0.00082 -0.00082 -0.00011 D8 2.89365 -0.00001 0.00000 -0.00059 -0.00059 2.89306 D9 -2.89264 0.00000 0.00000 -0.00034 -0.00034 -2.89298 D10 0.00030 0.00000 0.00000 -0.00011 -0.00011 0.00019 D11 -3.04161 0.00000 0.00000 0.00130 0.00130 -3.04030 D12 0.99473 0.00001 0.00000 0.00146 0.00145 0.99618 D13 -1.00372 0.00000 0.00000 0.00167 0.00167 -1.00205 D14 -0.92724 -0.00001 0.00000 0.00113 0.00113 -0.92611 D15 3.10909 0.00000 0.00000 0.00129 0.00129 3.11038 D16 1.11065 0.00000 0.00000 0.00150 0.00150 1.11215 D17 1.11820 0.00000 0.00000 0.00119 0.00119 1.11939 D18 -1.12865 0.00001 0.00000 0.00134 0.00134 -1.12732 D19 -3.12710 0.00000 0.00000 0.00155 0.00155 -3.12555 D20 -0.55210 0.00001 0.00000 0.00060 0.00060 -0.55150 D21 -2.72710 0.00000 0.00000 0.00061 0.00061 -2.72649 D22 1.55637 0.00001 0.00000 0.00061 0.00061 1.55698 D23 1.21253 0.00000 0.00000 0.00051 0.00051 1.21304 D24 -0.96247 0.00000 0.00000 0.00052 0.00052 -0.96195 D25 -2.96219 0.00000 0.00000 0.00052 0.00052 -2.96167 D26 3.00378 0.00001 0.00000 0.00108 0.00108 3.00486 D27 0.82879 0.00001 0.00000 0.00109 0.00109 0.82987 D28 -1.17094 0.00001 0.00000 0.00109 0.00109 -1.16984 D29 1.15181 0.00000 0.00000 0.00028 0.00028 1.15209 D30 -1.74018 0.00000 0.00000 0.00004 0.00004 -1.74014 D31 2.98702 0.00000 0.00000 -0.00002 -0.00003 2.98700 D32 0.09502 0.00000 0.00000 -0.00026 -0.00026 0.09476 D33 -0.58110 0.00001 0.00000 0.00047 0.00047 -0.58064 D34 2.81008 0.00001 0.00000 0.00023 0.00023 2.81032 D35 -0.99799 0.00001 0.00000 0.00128 0.00128 -0.99671 D36 3.03874 0.00000 0.00000 0.00092 0.00092 3.03966 D37 1.00079 -0.00002 0.00000 0.00070 0.00070 1.00149 D38 -3.11224 0.00001 0.00000 0.00131 0.00131 -3.11093 D39 0.92449 0.00000 0.00000 0.00095 0.00095 0.92544 D40 -1.11347 -0.00001 0.00000 0.00073 0.00073 -1.11273 D41 1.12561 0.00001 0.00000 0.00127 0.00127 1.12687 D42 -1.12084 0.00000 0.00000 0.00090 0.00090 -1.11994 D43 3.12439 -0.00001 0.00000 0.00068 0.00068 3.12507 D44 2.72423 -0.00001 0.00000 0.00034 0.00034 2.72457 D45 -1.55931 -0.00001 0.00000 0.00032 0.00032 -1.55899 D46 0.54914 -0.00001 0.00000 0.00044 0.00044 0.54958 D47 0.96048 0.00001 0.00000 0.00058 0.00058 0.96106 D48 2.96013 0.00001 0.00000 0.00056 0.00056 2.96069 D49 -1.21461 0.00001 0.00000 0.00068 0.00068 -1.21392 D50 -0.83148 0.00000 0.00000 0.00081 0.00081 -0.83067 D51 1.16816 0.00000 0.00000 0.00079 0.00079 1.16895 D52 -3.00657 0.00000 0.00000 0.00091 0.00091 -3.00566 D53 0.00185 -0.00001 0.00000 -0.00153 -0.00153 0.00032 D54 1.77345 0.00001 0.00000 -0.00129 -0.00129 1.77216 D55 -1.91766 0.00003 0.00000 -0.00061 -0.00061 -1.91828 D56 -1.77085 -0.00002 0.00000 -0.00209 -0.00209 -1.77293 D57 0.00075 -0.00001 0.00000 -0.00185 -0.00185 -0.00110 D58 2.59282 0.00001 0.00000 -0.00117 -0.00117 2.59165 D59 1.92080 -0.00005 0.00000 -0.00216 -0.00216 1.91864 D60 -2.59079 -0.00004 0.00000 -0.00192 -0.00192 -2.59271 D61 0.00128 -0.00002 0.00000 -0.00124 -0.00124 0.00004 D62 2.15690 0.00000 0.00000 0.00277 0.00277 2.15967 D63 -2.47558 0.00000 0.00000 0.00312 0.00312 -2.47246 D64 0.18277 0.00002 0.00000 0.00297 0.00297 0.18574 D65 -2.15860 -0.00001 0.00000 -0.00070 -0.00070 -2.15930 D66 -0.18473 -0.00001 0.00000 -0.00112 -0.00112 -0.18584 D67 2.47400 0.00000 0.00000 -0.00048 -0.00048 2.47353 D68 0.00204 0.00000 0.00000 -0.00088 -0.00088 0.00116 D69 2.16945 0.00000 0.00000 -0.00089 -0.00089 2.16855 D70 -2.09517 0.00000 0.00000 -0.00087 -0.00087 -2.09604 D71 -2.16542 0.00000 0.00000 -0.00075 -0.00075 -2.16617 D72 0.00199 0.00000 0.00000 -0.00076 -0.00076 0.00123 D73 2.02056 0.00000 0.00000 -0.00074 -0.00074 2.01982 D74 2.09928 0.00000 0.00000 -0.00075 -0.00075 2.09852 D75 -2.01650 0.00000 0.00000 -0.00076 -0.00076 -2.01726 D76 0.00207 0.00000 0.00000 -0.00074 -0.00074 0.00132 D77 -0.29551 -0.00002 0.00000 -0.00366 -0.00366 -0.29918 D78 1.78913 -0.00001 0.00000 -0.00364 -0.00364 1.78548 D79 -2.37026 -0.00001 0.00000 -0.00370 -0.00370 -2.37396 D80 0.29626 0.00002 0.00000 0.00295 0.00295 0.29921 D81 -1.78833 -0.00001 0.00000 0.00281 0.00281 -1.78552 D82 2.37136 -0.00001 0.00000 0.00248 0.00248 2.37384 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006202 0.001800 NO RMS Displacement 0.001052 0.001200 YES Predicted change in Energy=-4.188541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784885 0.705621 1.529123 2 6 0 -1.107244 1.366212 0.357872 3 6 0 -1.108259 -1.366578 0.358332 4 6 0 -0.785357 -0.705825 1.529281 5 1 0 -0.317862 1.245175 2.349189 6 1 0 -0.318851 -1.245533 2.349551 7 6 0 0.716359 0.691554 -0.871585 8 1 0 0.388193 1.345770 -1.667673 9 6 0 0.716780 -0.691823 -0.871549 10 1 0 0.388280 -1.346717 -1.666903 11 1 0 -0.971018 -2.445542 0.305812 12 1 0 -0.969571 2.445117 0.305226 13 6 0 -2.115567 -0.778790 -0.608071 14 1 0 -1.943816 -1.171500 -1.619309 15 1 0 -3.113013 -1.139925 -0.321921 16 6 0 -2.115637 0.778870 -0.607679 17 1 0 -1.945163 1.172064 -1.618934 18 1 0 -3.112730 1.139777 -0.320028 19 8 0 1.780624 1.144340 -0.095489 20 8 0 1.781290 -1.143892 -0.095382 21 6 0 2.578730 0.000345 0.173874 22 1 0 3.468651 0.000467 -0.480332 23 1 0 2.875437 0.000602 1.226443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382796 0.000000 3 C 2.401943 2.732790 0.000000 4 C 1.411446 2.401905 1.382744 0.000000 5 H 1.087077 2.145487 3.377794 2.167303 0.000000 6 H 2.167323 3.377804 2.145407 1.087085 2.490708 7 C 2.831489 2.300490 3.012944 3.157845 3.427753 8 H 3.464883 2.517853 3.701472 3.975775 4.079683 9 C 3.157701 3.012316 2.301883 2.832067 3.898153 10 H 3.975298 3.700850 2.518253 3.464645 4.831722 11 H 3.385404 3.814543 1.088925 2.134938 4.268887 12 H 2.134920 1.088926 3.814587 3.385363 2.458123 13 C 2.922635 2.559453 1.514628 2.518543 4.009185 14 H 3.844390 3.324016 2.155754 3.387108 4.922705 15 H 3.500369 3.281151 2.129121 3.005557 4.542730 16 C 2.518371 1.514635 2.559479 2.922424 3.491776 17 H 3.387341 2.155821 3.324859 3.844850 4.289458 18 H 3.004450 2.129037 3.280227 3.498980 3.866150 19 O 3.068172 2.931645 3.854388 3.556298 3.223393 20 O 3.555977 3.853530 2.933417 3.069057 4.011235 21 C 3.694323 3.935207 3.936545 3.694982 3.830384 22 H 4.756860 4.848367 4.849770 4.757519 4.888064 23 H 3.739869 4.298959 4.300305 3.740610 3.606477 6 7 8 9 10 6 H 0.000000 7 C 3.898677 0.000000 8 H 4.832479 1.081410 0.000000 9 C 3.428500 1.383377 2.212141 0.000000 10 H 4.079482 2.212401 2.692487 1.081381 0.000000 11 H 2.458091 3.751650 4.485103 2.703770 2.635662 12 H 4.268911 2.702263 2.635227 3.750863 4.484535 13 C 3.491928 3.201744 3.450410 2.845905 2.777214 14 H 4.289270 3.332656 3.431800 2.804996 2.339153 15 H 3.867202 4.280250 4.499797 3.894894 3.756434 16 C 4.008971 2.845606 2.777433 3.202366 3.451040 17 H 4.923264 2.805909 2.340321 3.334456 3.433878 18 H 4.541158 3.894489 3.757000 4.280663 4.500422 19 O 4.012170 1.392839 2.109787 2.259542 3.257811 20 O 3.224689 2.259520 3.257489 1.392833 2.109808 21 C 3.831678 2.244812 3.162264 2.244742 3.162452 22 H 4.889368 2.864575 3.564946 2.864457 3.565325 23 H 3.608004 3.088811 4.046204 3.088823 4.046315 11 12 13 14 15 11 H 0.000000 12 H 4.890659 0.000000 13 C 2.218837 3.541327 0.000000 14 H 2.505117 4.211046 1.098327 0.000000 15 H 2.585890 4.223764 1.098725 1.746779 0.000000 16 C 3.541391 2.218838 1.557660 2.203828 2.181327 17 H 4.211968 2.504962 2.203795 2.343564 2.896792 18 H 4.222928 2.586114 2.181331 2.897670 2.279702 19 O 4.540907 3.068578 4.375098 4.642908 5.405259 20 O 3.070903 4.539682 3.947359 4.024863 4.899544 21 C 4.312827 4.310987 4.822335 5.004213 5.825973 22 H 5.129488 5.127498 5.639775 5.653811 6.681609 23 H 4.650419 4.648482 5.374292 5.718157 6.289655 16 17 18 19 20 16 C 0.000000 17 H 1.098317 0.000000 18 H 1.098723 1.746829 0.000000 19 O 3.946741 4.025313 4.898506 0.000000 20 O 4.375557 4.644493 5.405279 2.288233 0.000000 21 C 4.822241 5.005267 5.825373 1.420653 1.420454 22 H 5.639717 5.654949 6.681191 2.075087 2.074833 23 H 5.374060 5.718975 6.288675 2.062585 2.062583 21 22 23 21 C 0.000000 22 H 1.104511 0.000000 23 H 1.093589 1.806927 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813620 0.705377 1.466938 2 6 0 -1.102197 1.366306 0.287098 3 6 0 -1.103658 -1.366484 0.286853 4 6 0 -0.814321 -0.706069 1.466734 5 1 0 -0.370191 1.244656 2.300176 6 1 0 -0.371585 -1.246052 2.299894 7 6 0 0.755764 0.691644 -0.889792 8 1 0 0.450636 1.346107 -1.694791 9 6 0 0.755964 -0.691733 -0.890086 10 1 0 0.450275 -1.346380 -1.694684 11 1 0 -0.965140 -2.445458 0.238020 12 1 0 -0.962902 2.445200 0.238683 13 6 0 -2.082782 -0.778296 -0.707858 14 1 0 -1.882200 -1.170789 -1.713859 15 1 0 -3.088071 -1.139335 -0.450481 16 6 0 -2.082616 0.779364 -0.707083 17 1 0 -1.883187 1.172775 -1.712944 18 1 0 -3.087481 1.140366 -0.448019 19 8 0 1.797436 1.144066 -0.083421 20 8 0 1.797735 -1.144167 -0.083861 21 6 0 2.587318 -0.000127 0.208406 22 1 0 3.495611 0.000006 -0.420042 23 1 0 2.853757 -0.000174 1.269042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532284 0.9989264 0.9273474 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1233270442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000548 -0.000076 -0.000097 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.490586459 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008068 0.000002775 -0.000005259 2 6 -0.000011055 0.000004827 0.000017479 3 6 0.000007170 0.000001857 -0.000003820 4 6 -0.000000077 -0.000002081 -0.000002856 5 1 -0.000000113 0.000000854 -0.000000069 6 1 0.000001591 0.000002207 -0.000001855 7 6 0.000001387 -0.000004797 -0.000028809 8 1 -0.000010967 0.000001047 0.000004414 9 6 0.000045690 0.000005882 0.000009720 10 1 0.000010354 0.000008285 -0.000008334 11 1 -0.000003639 -0.000000866 0.000005547 12 1 -0.000000166 0.000000425 0.000000214 13 6 0.000002905 -0.000005680 -0.000001512 14 1 -0.000000183 0.000000468 -0.000001193 15 1 0.000001211 -0.000001627 -0.000000742 16 6 0.000001140 -0.000002300 -0.000001895 17 1 0.000003484 -0.000000617 -0.000000953 18 1 0.000000832 0.000001248 -0.000003601 19 8 0.000034236 -0.000048668 0.000021203 20 8 -0.000085369 -0.000046367 0.000020172 21 6 -0.000007478 0.000080993 -0.000021636 22 1 0.000001920 0.000011639 0.000001826 23 1 -0.000000941 -0.000009503 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085369 RMS 0.000019183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054154 RMS 0.000008250 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03891 0.00029 0.00185 0.00391 0.00538 Eigenvalues --- 0.01346 0.01443 0.01497 0.01602 0.02303 Eigenvalues --- 0.02427 0.02542 0.02826 0.03215 0.03529 Eigenvalues --- 0.03627 0.04080 0.04362 0.04652 0.05182 Eigenvalues --- 0.05191 0.05474 0.07137 0.07205 0.07506 Eigenvalues --- 0.07526 0.07952 0.08525 0.09185 0.09525 Eigenvalues --- 0.09600 0.10146 0.10658 0.10985 0.11803 Eigenvalues --- 0.11868 0.12666 0.14570 0.18603 0.18976 Eigenvalues --- 0.23161 0.25512 0.25824 0.25893 0.28657 Eigenvalues --- 0.29256 0.29885 0.30411 0.31513 0.31913 Eigenvalues --- 0.31975 0.32751 0.33973 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37334 0.38791 0.39096 Eigenvalues --- 0.41582 0.41600 0.43844 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56403 0.55906 -0.17702 0.17270 0.15648 D63 R13 D33 D3 D54 1 -0.15268 -0.12366 0.11848 -0.11684 -0.11323 RFO step: Lambda0=1.507134639D-09 Lambda=-5.08804206D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269431 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00000 0.00000 -0.00010 -0.00010 2.61300 R2 2.66725 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34730 0.00000 0.00000 0.00208 0.00208 4.34938 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05779 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61301 0.00000 0.00000 0.00008 0.00008 2.61309 R8 4.34993 -0.00001 0.00000 -0.00289 -0.00289 4.34704 R9 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R10 2.86223 0.00000 0.00000 -0.00002 -0.00002 2.86222 R11 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05427 R12 2.04357 0.00000 0.00000 -0.00003 -0.00003 2.04354 R13 2.61420 -0.00001 0.00000 0.00010 0.00010 2.61430 R14 2.63208 0.00000 0.00000 0.00024 0.00024 2.63233 R15 2.04351 0.00000 0.00000 0.00008 0.00008 2.04360 R16 2.63207 -0.00004 0.00000 0.00017 0.00017 2.63224 R17 2.07554 0.00000 0.00000 -0.00006 -0.00006 2.07548 R18 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R19 2.94355 0.00000 0.00000 -0.00001 -0.00001 2.94354 R20 2.07552 0.00000 0.00000 0.00005 0.00005 2.07557 R21 2.07628 0.00000 0.00000 -0.00001 -0.00001 2.07628 R22 2.68464 -0.00005 0.00000 -0.00085 -0.00085 2.68379 R23 2.68427 0.00005 0.00000 0.00058 0.00058 2.68485 R24 2.08722 0.00000 0.00000 0.00007 0.00007 2.08729 R25 2.06658 0.00000 0.00000 -0.00009 -0.00009 2.06650 A1 2.06887 0.00000 0.00000 0.00014 0.00014 2.06901 A2 2.09672 0.00000 0.00000 -0.00016 -0.00016 2.09655 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09025 A4 1.69892 -0.00001 0.00000 -0.00107 -0.00107 1.69786 A5 2.07693 0.00000 0.00000 0.00006 0.00007 2.07700 A6 2.10588 0.00000 0.00000 0.00076 0.00076 2.10664 A7 1.73606 0.00000 0.00000 0.00058 0.00058 1.73663 A8 1.64420 0.00000 0.00000 -0.00104 -0.00104 1.64316 A9 2.02368 0.00000 0.00000 -0.00017 -0.00017 2.02351 A10 1.69838 0.00000 0.00000 0.00046 0.00046 1.69884 A11 2.07704 0.00000 0.00000 -0.00014 -0.00014 2.07690 A12 2.10619 0.00000 0.00000 -0.00062 -0.00062 2.10557 A13 1.73631 0.00000 0.00000 -0.00033 -0.00033 1.73598 A14 1.64348 0.00000 0.00000 0.00132 0.00132 1.64480 A15 2.02369 0.00000 0.00000 0.00016 0.00016 2.02385 A16 2.06899 0.00000 0.00000 -0.00012 -0.00012 2.06887 A17 2.09026 0.00000 0.00000 -0.00006 -0.00006 2.09019 A18 2.09665 0.00000 0.00000 0.00013 0.00013 2.09678 A19 1.54625 0.00000 0.00000 -0.00104 -0.00104 1.54521 A20 1.86868 0.00000 0.00000 -0.00053 -0.00053 1.86814 A21 1.78501 -0.00001 0.00000 0.00031 0.00031 1.78532 A22 2.22066 0.00000 0.00000 0.00070 0.00070 2.22136 A23 2.03242 0.00001 0.00000 0.00048 0.00048 2.03290 A24 1.90163 0.00000 0.00000 -0.00041 -0.00041 1.90122 A25 1.86806 0.00000 0.00000 0.00058 0.00057 1.86863 A26 1.54539 0.00001 0.00000 0.00168 0.00168 1.54707 A27 1.78552 -0.00002 0.00000 -0.00183 -0.00182 1.78369 A28 2.22119 -0.00001 0.00000 -0.00068 -0.00068 2.22051 A29 1.90161 0.00001 0.00000 0.00005 0.00005 1.90166 A30 2.03250 0.00000 0.00000 0.00026 0.00026 2.03276 A31 1.92271 0.00000 0.00000 0.00023 0.00023 1.92295 A32 1.88601 0.00000 0.00000 -0.00030 -0.00030 1.88571 A33 1.96919 0.00000 0.00000 -0.00003 -0.00004 1.96915 A34 1.83820 0.00000 0.00000 0.00020 0.00019 1.83839 A35 1.93670 0.00000 0.00000 -0.00010 -0.00010 1.93660 A36 1.90559 0.00000 0.00000 0.00002 0.00002 1.90561 A37 1.96916 0.00000 0.00000 0.00006 0.00005 1.96921 A38 1.92281 0.00000 0.00000 -0.00032 -0.00031 1.92250 A39 1.88590 0.00000 0.00000 0.00033 0.00033 1.88623 A40 1.93666 0.00000 0.00000 0.00004 0.00004 1.93671 A41 1.90560 0.00000 0.00000 0.00006 0.00006 1.90567 A42 1.83829 0.00000 0.00000 -0.00018 -0.00018 1.83811 A43 1.84745 0.00000 0.00000 -0.00040 -0.00041 1.84704 A44 1.84756 -0.00002 0.00000 -0.00091 -0.00092 1.84664 A45 1.87271 0.00001 0.00000 -0.00029 -0.00029 1.87242 A46 1.91798 -0.00001 0.00000 -0.00006 -0.00006 1.91792 A47 1.91211 0.00000 0.00000 0.00034 0.00034 1.91245 A48 1.91786 0.00001 0.00000 0.00006 0.00006 1.91793 A49 1.91235 -0.00001 0.00000 -0.00035 -0.00034 1.91200 A50 1.92995 0.00000 0.00000 0.00028 0.00028 1.93023 D1 -1.15242 0.00000 0.00000 0.00046 0.00046 -1.15196 D2 -2.98734 0.00000 0.00000 0.00042 0.00042 -2.98692 D3 0.58142 0.00000 0.00000 -0.00126 -0.00126 0.58016 D4 1.73950 0.00000 0.00000 0.00041 0.00041 1.73991 D5 -0.09542 0.00000 0.00000 0.00036 0.00036 -0.09506 D6 -2.80984 0.00000 0.00000 -0.00132 -0.00132 -2.81116 D7 -0.00011 0.00000 0.00000 -0.00069 -0.00069 -0.00080 D8 2.89306 0.00000 0.00000 -0.00091 -0.00091 2.89215 D9 -2.89298 0.00000 0.00000 -0.00061 -0.00061 -2.89359 D10 0.00019 0.00000 0.00000 -0.00083 -0.00083 -0.00065 D11 -3.04030 0.00000 0.00000 0.00269 0.00269 -3.03761 D12 0.99618 0.00000 0.00000 0.00245 0.00245 0.99863 D13 -1.00205 0.00001 0.00000 0.00297 0.00297 -0.99908 D14 -0.92611 0.00000 0.00000 0.00261 0.00261 -0.92349 D15 3.11038 0.00000 0.00000 0.00237 0.00237 3.11275 D16 1.11215 0.00001 0.00000 0.00289 0.00290 1.11504 D17 1.11939 0.00000 0.00000 0.00230 0.00230 1.12168 D18 -1.12732 0.00000 0.00000 0.00205 0.00205 -1.12526 D19 -3.12555 0.00001 0.00000 0.00258 0.00258 -3.12297 D20 -0.55150 0.00000 0.00000 0.00484 0.00484 -0.54666 D21 -2.72649 0.00000 0.00000 0.00499 0.00499 -2.72150 D22 1.55698 0.00000 0.00000 0.00519 0.00519 1.56216 D23 1.21304 0.00000 0.00000 0.00309 0.00309 1.21612 D24 -0.96195 0.00000 0.00000 0.00323 0.00323 -0.95872 D25 -2.96167 0.00000 0.00000 0.00343 0.00343 -2.95824 D26 3.00486 0.00000 0.00000 0.00317 0.00317 3.00803 D27 0.82987 0.00000 0.00000 0.00331 0.00331 0.83319 D28 -1.16984 0.00000 0.00000 0.00351 0.00351 -1.16633 D29 1.15209 0.00000 0.00000 0.00080 0.00080 1.15289 D30 -1.74014 0.00000 0.00000 0.00106 0.00106 -1.73909 D31 2.98700 0.00000 0.00000 0.00065 0.00065 2.98765 D32 0.09476 0.00000 0.00000 0.00091 0.00091 0.09567 D33 -0.58064 0.00000 0.00000 -0.00090 -0.00090 -0.58154 D34 2.81032 0.00000 0.00000 -0.00065 -0.00065 2.80967 D35 -0.99671 0.00000 0.00000 0.00221 0.00221 -0.99449 D36 3.03966 0.00000 0.00000 0.00219 0.00219 3.04185 D37 1.00149 0.00000 0.00000 0.00169 0.00169 1.00317 D38 -3.11093 0.00000 0.00000 0.00232 0.00232 -3.10861 D39 0.92544 0.00000 0.00000 0.00230 0.00230 0.92774 D40 -1.11273 0.00000 0.00000 0.00179 0.00179 -1.11094 D41 1.12687 0.00000 0.00000 0.00192 0.00192 1.12879 D42 -1.11994 0.00000 0.00000 0.00190 0.00190 -1.11805 D43 3.12507 0.00000 0.00000 0.00139 0.00139 3.12646 D44 2.72457 0.00000 0.00000 0.00453 0.00453 2.72910 D45 -1.55899 0.00000 0.00000 0.00471 0.00471 -1.55428 D46 0.54958 0.00000 0.00000 0.00451 0.00451 0.55409 D47 0.96106 0.00000 0.00000 0.00329 0.00329 0.96435 D48 2.96069 0.00000 0.00000 0.00347 0.00348 2.96416 D49 -1.21392 0.00000 0.00000 0.00327 0.00327 -1.21066 D50 -0.83067 0.00000 0.00000 0.00295 0.00295 -0.82772 D51 1.16895 0.00000 0.00000 0.00314 0.00314 1.17209 D52 -3.00566 0.00000 0.00000 0.00293 0.00293 -3.00273 D53 0.00032 0.00000 0.00000 -0.00267 -0.00267 -0.00235 D54 1.77216 0.00001 0.00000 -0.00026 -0.00026 1.77190 D55 -1.91828 0.00002 0.00000 -0.00087 -0.00087 -1.91915 D56 -1.77293 0.00000 0.00000 -0.00116 -0.00116 -1.77409 D57 -0.00110 0.00001 0.00000 0.00125 0.00125 0.00016 D58 2.59165 0.00002 0.00000 0.00064 0.00064 2.59230 D59 1.91864 -0.00001 0.00000 -0.00276 -0.00276 1.91588 D60 -2.59271 0.00000 0.00000 -0.00035 -0.00035 -2.59306 D61 0.00004 0.00001 0.00000 -0.00096 -0.00096 -0.00092 D62 2.15967 0.00000 0.00000 0.00353 0.00353 2.16320 D63 -2.47246 0.00000 0.00000 0.00262 0.00262 -2.46984 D64 0.18574 0.00000 0.00000 0.00415 0.00415 0.18989 D65 -2.15930 0.00000 0.00000 -0.00232 -0.00232 -2.16162 D66 -0.18584 -0.00001 0.00000 -0.00251 -0.00250 -0.18835 D67 2.47353 0.00000 0.00000 -0.00337 -0.00336 2.47016 D68 0.00116 0.00000 0.00000 -0.00601 -0.00601 -0.00486 D69 2.16855 0.00000 0.00000 -0.00635 -0.00636 2.16220 D70 -2.09604 0.00000 0.00000 -0.00651 -0.00651 -2.10256 D71 -2.16617 0.00000 0.00000 -0.00622 -0.00622 -2.17238 D72 0.00123 0.00000 0.00000 -0.00656 -0.00656 -0.00533 D73 2.01982 0.00000 0.00000 -0.00672 -0.00672 2.01310 D74 2.09852 0.00000 0.00000 -0.00641 -0.00641 2.09212 D75 -2.01726 0.00000 0.00000 -0.00675 -0.00675 -2.02401 D76 0.00132 0.00000 0.00000 -0.00691 -0.00691 -0.00558 D77 -0.29918 -0.00001 0.00000 -0.00574 -0.00574 -0.30492 D78 1.78548 0.00001 0.00000 -0.00587 -0.00587 1.77961 D79 -2.37396 0.00000 0.00000 -0.00535 -0.00535 -2.37931 D80 0.29921 0.00001 0.00000 0.00510 0.00510 0.30431 D81 -1.78552 0.00001 0.00000 0.00531 0.00531 -1.78021 D82 2.37384 0.00001 0.00000 0.00515 0.00515 2.37899 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012145 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-2.536537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786552 0.706095 1.529326 2 6 0 -1.109354 1.366598 0.358212 3 6 0 -1.106803 -1.366207 0.357965 4 6 0 -0.784731 -0.705343 1.529133 5 1 0 -0.320759 1.246214 2.349718 6 1 0 -0.317004 -1.244429 2.349097 7 6 0 0.717104 0.692861 -0.869575 8 1 0 0.389972 1.349057 -1.664438 9 6 0 0.716295 -0.690566 -0.871443 10 1 0 0.388301 -1.343513 -1.668663 11 1 0 -0.968381 -2.445013 0.305384 12 1 0 -0.973022 2.445694 0.305851 13 6 0 -2.116200 -0.779514 -0.606910 14 1 0 -1.947668 -1.174220 -1.617877 15 1 0 -3.113064 -1.139276 -0.317016 16 6 0 -2.114970 0.778139 -0.609549 17 1 0 -1.940432 1.169274 -1.620938 18 1 0 -3.112838 1.140496 -0.326455 19 8 0 1.780508 1.143129 -0.090608 20 8 0 1.779689 -1.144739 -0.094815 21 6 0 2.579084 -0.001234 0.173366 22 1 0 3.466256 -0.000244 -0.484621 23 1 0 2.879940 -0.003469 1.224707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382741 0.000000 3 C 2.401892 2.732806 0.000000 4 C 1.411440 2.401953 1.382789 0.000000 5 H 1.087076 2.145337 3.377823 2.167304 0.000000 6 H 2.167267 3.377707 2.145511 1.087071 2.490646 7 C 2.831233 2.301593 3.012183 3.156625 3.427419 8 H 3.463775 2.517817 3.701770 3.974844 4.077887 9 C 3.157990 3.012801 2.300352 2.831265 3.899035 10 H 3.975966 3.700796 2.518545 3.465424 4.832891 11 H 3.385348 3.814583 1.088920 2.134886 4.268943 12 H 2.134916 1.088934 3.814604 3.385397 2.457966 13 C 2.922072 2.559491 1.514620 2.518132 4.008594 14 H 3.845604 3.326177 2.155891 3.387616 4.924139 15 H 3.496717 3.278748 2.128892 3.002948 4.538612 16 C 2.518864 1.514632 2.559434 2.923049 3.492213 17 H 3.386759 2.155612 3.322598 3.843538 4.288982 18 H 3.007364 2.129281 3.282707 3.502915 3.868951 19 O 3.066754 2.933033 3.851564 3.552585 3.221978 20 O 3.556545 3.854688 2.930169 3.067006 4.013013 21 C 3.696815 3.938237 3.934843 3.694472 3.834282 22 H 4.758284 4.849210 4.846511 4.756392 4.891688 23 H 3.746923 4.306085 4.301443 3.743677 3.615498 6 7 8 9 10 6 H 0.000000 7 C 3.896449 0.000000 8 H 4.830574 1.081396 0.000000 9 C 3.427294 1.383428 2.212552 0.000000 10 H 4.080400 2.212119 2.692573 1.081425 0.000000 11 H 2.458141 3.750685 4.485564 2.702063 2.636428 12 H 4.268750 2.703808 2.634845 3.751792 4.484417 13 C 3.491594 3.203824 3.453994 2.846211 2.778118 14 H 4.289625 3.338706 3.440008 2.808521 2.342646 15 H 3.864863 4.281616 4.503177 3.895218 3.758752 16 C 4.009620 2.845265 2.777314 3.200273 3.448115 17 H 4.921652 2.802501 2.337733 3.328505 3.426276 18 H 4.545672 3.894074 3.755446 4.279259 4.497754 19 O 4.006513 1.392967 2.110199 2.259356 3.257589 20 O 3.221608 2.259671 3.257921 1.392922 2.110088 21 C 3.829707 2.244207 3.161174 2.244279 3.161379 22 H 4.887843 2.861192 3.560352 2.861549 3.560918 23 H 3.608972 3.090106 4.046780 3.089872 4.046675 11 12 13 14 15 11 H 0.000000 12 H 4.890709 0.000000 13 C 2.218931 3.541462 0.000000 14 H 2.504566 4.213602 1.098295 0.000000 15 H 2.586889 4.221345 1.098729 1.746886 0.000000 16 C 3.541253 2.218726 1.557655 2.203729 2.181340 17 H 4.209355 2.505522 2.203843 2.343507 2.899083 18 H 4.225375 2.584988 2.181372 2.895393 2.279792 19 O 4.537396 3.071773 4.375781 4.647790 5.404413 20 O 3.066392 4.541934 3.946338 4.026634 4.897799 21 C 4.309756 4.315376 4.822887 5.007588 5.825476 22 H 5.125136 5.129781 5.637910 5.654473 6.679292 23 H 4.649287 4.657040 5.377590 5.723351 6.291507 16 17 18 19 20 16 C 0.000000 17 H 1.098343 0.000000 18 H 1.098719 1.746725 0.000000 19 O 3.946805 4.023430 4.899027 0.000000 20 O 4.373875 4.639290 5.404885 2.287872 0.000000 21 C 4.822295 5.001564 5.826778 1.420201 1.420760 22 H 5.636628 5.647235 6.679130 2.074679 2.075169 23 H 5.378154 5.719179 6.295089 2.062400 2.062568 21 22 23 21 C 0.000000 22 H 1.104546 0.000000 23 H 1.093543 1.807092 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814790 0.708099 1.465696 2 6 0 -1.104619 1.366763 0.284961 3 6 0 -1.101199 -1.366039 0.288833 4 6 0 -0.812519 -0.703338 1.467645 5 1 0 -0.372508 1.249591 2.298106 6 1 0 -0.367951 -1.241049 2.301280 7 6 0 0.755976 0.691872 -0.889789 8 1 0 0.451202 1.346780 -1.694539 9 6 0 0.755658 -0.691556 -0.889630 10 1 0 0.450501 -1.345793 -1.694822 11 1 0 -0.961009 -2.444872 0.241778 12 1 0 -0.967205 2.445829 0.234870 13 6 0 -2.083147 -0.781127 -0.705013 14 1 0 -1.886025 -1.177260 -1.710236 15 1 0 -3.087683 -1.140818 -0.442837 16 6 0 -2.082335 0.776520 -0.709924 17 1 0 -1.879444 1.166230 -1.716562 18 1 0 -3.087909 1.138938 -0.455643 19 8 0 1.796830 1.143666 -0.081788 20 8 0 1.796852 -1.144206 -0.082627 21 6 0 2.587998 -0.000022 0.206315 22 1 0 3.493387 0.000317 -0.426372 23 1 0 2.859062 -0.000603 1.265730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536650 0.9990950 0.9274344 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1580951006 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000754 -0.000062 -0.000209 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.490586142 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011414 -0.000004144 -0.000000848 2 6 0.000005841 -0.000004711 -0.000013614 3 6 -0.000009147 0.000000127 0.000014381 4 6 0.000012172 0.000001367 -0.000004388 5 1 -0.000004578 -0.000001700 0.000000853 6 1 -0.000005341 -0.000002656 0.000002757 7 6 0.000067987 -0.000015108 0.000057745 8 1 0.000010331 -0.000010891 -0.000006478 9 6 -0.000045625 -0.000000194 -0.000015590 10 1 -0.000008200 -0.000013416 0.000011634 11 1 0.000000306 -0.000000432 -0.000007886 12 1 0.000003486 -0.000001130 0.000005950 13 6 0.000000370 0.000008293 0.000000297 14 1 0.000007935 0.000000701 -0.000000294 15 1 -0.000000710 -0.000001023 -0.000007994 16 6 -0.000003288 0.000008792 -0.000001232 17 1 -0.000007124 0.000002437 -0.000002144 18 1 0.000000238 -0.000002603 0.000004845 19 8 -0.000111898 0.000127424 -0.000038805 20 8 0.000112500 0.000113546 -0.000008866 21 6 -0.000015705 -0.000196925 -0.000001614 22 1 0.000007746 -0.000024572 0.000010261 23 1 -0.000005884 0.000016818 0.000001029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196925 RMS 0.000039668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123073 RMS 0.000015878 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00059 0.00210 0.00376 0.00538 Eigenvalues --- 0.01345 0.01442 0.01495 0.01603 0.02301 Eigenvalues --- 0.02433 0.02544 0.02818 0.03215 0.03518 Eigenvalues --- 0.03627 0.04079 0.04362 0.04649 0.05176 Eigenvalues --- 0.05191 0.05471 0.07077 0.07206 0.07505 Eigenvalues --- 0.07514 0.07955 0.08525 0.09181 0.09513 Eigenvalues --- 0.09617 0.10177 0.10659 0.10992 0.11804 Eigenvalues --- 0.11868 0.12668 0.14571 0.18601 0.18965 Eigenvalues --- 0.23144 0.25513 0.25835 0.25893 0.28657 Eigenvalues --- 0.29237 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31981 0.32757 0.33977 0.35268 0.35272 Eigenvalues --- 0.35974 0.36065 0.37340 0.38791 0.39098 Eigenvalues --- 0.41582 0.41604 0.43845 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56421 0.55855 -0.17702 0.17298 0.15517 D63 R13 D33 D3 D46 1 -0.15131 -0.12346 0.11885 -0.11675 -0.11293 RFO step: Lambda0=4.956344016D-11 Lambda=-7.50245392D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214355 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61300 0.00000 0.00000 0.00006 0.00006 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34938 0.00001 0.00000 -0.00119 -0.00119 4.34819 R5 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61309 0.00000 0.00000 -0.00004 -0.00004 2.61305 R8 4.34704 0.00000 0.00000 0.00150 0.00150 4.34854 R9 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86222 0.00000 0.00000 0.00001 0.00001 2.86223 R11 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R12 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R13 2.61430 0.00000 0.00000 -0.00005 -0.00006 2.61425 R14 2.63233 -0.00005 0.00000 -0.00018 -0.00018 2.63215 R15 2.04360 0.00000 0.00000 -0.00004 -0.00004 2.04355 R16 2.63224 0.00002 0.00000 -0.00012 -0.00012 2.63212 R17 2.07548 0.00000 0.00000 0.00005 0.00005 2.07553 R18 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R19 2.94354 0.00000 0.00000 0.00001 0.00001 2.94355 R20 2.07557 0.00000 0.00000 -0.00004 -0.00004 2.07553 R21 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R22 2.68379 0.00012 0.00000 0.00061 0.00061 2.68440 R23 2.68485 -0.00012 0.00000 -0.00046 -0.00046 2.68439 R24 2.08729 0.00000 0.00000 -0.00003 -0.00003 2.08726 R25 2.06650 0.00000 0.00000 0.00005 0.00005 2.06654 A1 2.06901 0.00000 0.00000 -0.00009 -0.00009 2.06893 A2 2.09655 0.00000 0.00000 0.00013 0.00013 2.09668 A3 2.09025 0.00000 0.00000 -0.00001 0.00000 2.09024 A4 1.69786 0.00000 0.00000 0.00068 0.00068 1.69853 A5 2.07700 0.00000 0.00000 -0.00004 -0.00004 2.07696 A6 2.10664 0.00000 0.00000 -0.00058 -0.00058 2.10606 A7 1.73663 0.00000 0.00000 -0.00041 -0.00041 1.73622 A8 1.64316 0.00000 0.00000 0.00080 0.00080 1.64396 A9 2.02351 0.00000 0.00000 0.00017 0.00017 2.02368 A10 1.69884 0.00000 0.00000 -0.00036 -0.00036 1.69847 A11 2.07690 0.00000 0.00000 0.00006 0.00006 2.07696 A12 2.10557 0.00000 0.00000 0.00051 0.00051 2.10608 A13 1.73598 0.00000 0.00000 0.00030 0.00030 1.73628 A14 1.64480 0.00000 0.00000 -0.00091 -0.00091 1.64389 A15 2.02385 0.00000 0.00000 -0.00016 -0.00016 2.02369 A16 2.06887 0.00000 0.00000 0.00007 0.00007 2.06894 A17 2.09019 0.00000 0.00000 0.00004 0.00004 2.09024 A18 2.09678 0.00000 0.00000 -0.00010 -0.00010 2.09668 A19 1.54521 0.00001 0.00000 0.00081 0.00081 1.54602 A20 1.86814 0.00000 0.00000 0.00029 0.00028 1.86843 A21 1.78532 -0.00001 0.00000 -0.00046 -0.00045 1.78486 A22 2.22136 -0.00001 0.00000 -0.00048 -0.00048 2.22088 A23 2.03290 -0.00001 0.00000 -0.00027 -0.00026 2.03264 A24 1.90122 0.00002 0.00000 0.00032 0.00032 1.90154 A25 1.86863 0.00000 0.00000 -0.00030 -0.00030 1.86833 A26 1.54707 -0.00001 0.00000 -0.00106 -0.00106 1.54601 A27 1.78369 0.00001 0.00000 0.00118 0.00118 1.78487 A28 2.22051 0.00001 0.00000 0.00041 0.00041 2.22092 A29 1.90166 -0.00001 0.00000 -0.00010 -0.00010 1.90156 A30 2.03276 0.00000 0.00000 -0.00011 -0.00011 2.03264 A31 1.92295 0.00000 0.00000 -0.00021 -0.00021 1.92274 A32 1.88571 0.00000 0.00000 0.00026 0.00026 1.88597 A33 1.96915 0.00000 0.00000 0.00002 0.00002 1.96917 A34 1.83839 0.00000 0.00000 -0.00015 -0.00015 1.83824 A35 1.93660 0.00000 0.00000 0.00007 0.00007 1.93667 A36 1.90561 0.00000 0.00000 0.00000 0.00001 1.90562 A37 1.96921 0.00000 0.00000 -0.00003 -0.00003 1.96918 A38 1.92250 0.00000 0.00000 0.00024 0.00024 1.92274 A39 1.88623 0.00000 0.00000 -0.00027 -0.00027 1.88596 A40 1.93671 0.00000 0.00000 -0.00004 -0.00004 1.93666 A41 1.90567 0.00000 0.00000 -0.00004 -0.00004 1.90562 A42 1.83811 0.00000 0.00000 0.00014 0.00014 1.83825 A43 1.84704 -0.00003 0.00000 0.00016 0.00016 1.84720 A44 1.84664 0.00002 0.00000 0.00056 0.00056 1.84720 A45 1.87242 0.00000 0.00000 0.00018 0.00018 1.87259 A46 1.91792 0.00002 0.00000 0.00004 0.00004 1.91795 A47 1.91245 -0.00002 0.00000 -0.00025 -0.00025 1.91220 A48 1.91793 -0.00002 0.00000 0.00001 0.00001 1.91793 A49 1.91200 0.00001 0.00000 0.00021 0.00021 1.91221 A50 1.93023 0.00000 0.00000 -0.00017 -0.00017 1.93006 D1 -1.15196 0.00000 0.00000 -0.00040 -0.00040 -1.15236 D2 -2.98692 0.00000 0.00000 -0.00032 -0.00032 -2.98724 D3 0.58016 0.00000 0.00000 0.00083 0.00083 0.58099 D4 1.73991 0.00000 0.00000 -0.00024 -0.00024 1.73966 D5 -0.09506 0.00000 0.00000 -0.00016 -0.00016 -0.09521 D6 -2.81116 0.00000 0.00000 0.00099 0.00099 -2.81017 D7 -0.00080 0.00000 0.00000 0.00079 0.00079 -0.00002 D8 2.89215 0.00000 0.00000 0.00083 0.00083 2.89298 D9 -2.89359 0.00000 0.00000 0.00061 0.00061 -2.89299 D10 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00001 D11 -3.03761 -0.00001 0.00000 -0.00228 -0.00228 -3.03989 D12 0.99863 0.00000 0.00000 -0.00213 -0.00213 0.99650 D13 -0.99908 -0.00002 0.00000 -0.00240 -0.00240 -1.00148 D14 -0.92349 -0.00001 0.00000 -0.00224 -0.00224 -0.92573 D15 3.11275 0.00000 0.00000 -0.00209 -0.00209 3.11065 D16 1.11504 -0.00002 0.00000 -0.00236 -0.00236 1.11268 D17 1.12168 -0.00001 0.00000 -0.00195 -0.00195 1.11973 D18 -1.12526 0.00000 0.00000 -0.00180 -0.00180 -1.12707 D19 -3.12297 -0.00002 0.00000 -0.00207 -0.00207 -3.12504 D20 -0.54666 0.00000 0.00000 -0.00389 -0.00389 -0.55054 D21 -2.72150 0.00000 0.00000 -0.00399 -0.00399 -2.72549 D22 1.56216 0.00000 0.00000 -0.00414 -0.00414 1.55802 D23 1.21612 0.00000 0.00000 -0.00271 -0.00271 1.21342 D24 -0.95872 0.00000 0.00000 -0.00282 -0.00282 -0.96153 D25 -2.95824 0.00000 0.00000 -0.00297 -0.00297 -2.96121 D26 3.00803 0.00000 0.00000 -0.00273 -0.00273 3.00530 D27 0.83319 0.00000 0.00000 -0.00284 -0.00284 0.83035 D28 -1.16633 0.00000 0.00000 -0.00299 -0.00299 -1.16932 D29 1.15289 0.00000 0.00000 -0.00058 -0.00058 1.15231 D30 -1.73909 0.00000 0.00000 -0.00065 -0.00065 -1.73973 D31 2.98765 0.00000 0.00000 -0.00043 -0.00043 2.98722 D32 0.09567 0.00000 0.00000 -0.00050 -0.00050 0.09517 D33 -0.58154 0.00000 0.00000 0.00061 0.00061 -0.58093 D34 2.80967 0.00000 0.00000 0.00054 0.00054 2.81021 D35 -0.99449 0.00000 0.00000 -0.00201 -0.00201 -0.99651 D36 3.04185 -0.00001 0.00000 -0.00199 -0.00199 3.03986 D37 1.00317 -0.00001 0.00000 -0.00172 -0.00172 1.00145 D38 -3.10861 0.00000 0.00000 -0.00205 -0.00205 -3.11066 D39 0.92774 -0.00001 0.00000 -0.00203 -0.00203 0.92571 D40 -1.11094 -0.00001 0.00000 -0.00176 -0.00176 -1.11270 D41 1.12879 0.00000 0.00000 -0.00173 -0.00173 1.12706 D42 -1.11805 -0.00001 0.00000 -0.00171 -0.00171 -1.11975 D43 3.12646 -0.00001 0.00000 -0.00144 -0.00144 3.12502 D44 2.72910 0.00000 0.00000 -0.00373 -0.00373 2.72536 D45 -1.55428 0.00000 0.00000 -0.00388 -0.00388 -1.55815 D46 0.55409 0.00000 0.00000 -0.00368 -0.00368 0.55041 D47 0.96435 0.00000 0.00000 -0.00284 -0.00284 0.96151 D48 2.96416 0.00000 0.00000 -0.00298 -0.00298 2.96118 D49 -1.21066 0.00000 0.00000 -0.00279 -0.00279 -1.21344 D50 -0.82772 0.00000 0.00000 -0.00267 -0.00267 -0.83040 D51 1.17209 0.00000 0.00000 -0.00282 -0.00282 1.16927 D52 -3.00273 0.00000 0.00000 -0.00262 -0.00262 -3.00535 D53 -0.00235 0.00000 0.00000 0.00236 0.00236 0.00001 D54 1.77190 -0.00001 0.00000 0.00088 0.00088 1.77278 D55 -1.91915 -0.00001 0.00000 0.00119 0.00119 -1.91795 D56 -1.77409 0.00000 0.00000 0.00126 0.00126 -1.77283 D57 0.00016 -0.00001 0.00000 -0.00022 -0.00022 -0.00007 D58 2.59230 -0.00001 0.00000 0.00009 0.00009 2.59239 D59 1.91588 0.00000 0.00000 0.00212 0.00212 1.91800 D60 -2.59306 -0.00001 0.00000 0.00064 0.00064 -2.59242 D61 -0.00092 -0.00001 0.00000 0.00095 0.00095 0.00004 D62 2.16320 0.00000 0.00000 -0.00244 -0.00244 2.16076 D63 -2.46984 0.00000 0.00000 -0.00182 -0.00182 -2.47166 D64 0.18989 0.00000 0.00000 -0.00267 -0.00267 0.18721 D65 -2.16162 0.00000 0.00000 0.00090 0.00090 -2.16072 D66 -0.18835 0.00000 0.00000 0.00107 0.00107 -0.18727 D67 2.47016 0.00000 0.00000 0.00154 0.00154 2.47170 D68 -0.00486 0.00000 0.00000 0.00493 0.00493 0.00008 D69 2.16220 0.00000 0.00000 0.00520 0.00520 2.16740 D70 -2.10256 0.00000 0.00000 0.00532 0.00532 -2.09723 D71 -2.17238 0.00000 0.00000 0.00514 0.00514 -2.16724 D72 -0.00533 0.00000 0.00000 0.00540 0.00540 0.00008 D73 2.01310 0.00000 0.00000 0.00553 0.00553 2.01863 D74 2.09212 0.00000 0.00000 0.00528 0.00528 2.09740 D75 -2.02401 0.00000 0.00000 0.00554 0.00554 -2.01847 D76 -0.00558 0.00000 0.00000 0.00567 0.00567 0.00008 D77 -0.30492 0.00000 0.00000 0.00337 0.00336 -0.30155 D78 1.77961 0.00000 0.00000 0.00350 0.00350 1.78311 D79 -2.37931 0.00000 0.00000 0.00315 0.00315 -2.37615 D80 0.30431 -0.00001 0.00000 -0.00274 -0.00274 0.30157 D81 -1.78021 -0.00002 0.00000 -0.00289 -0.00289 -1.78310 D82 2.37899 -0.00002 0.00000 -0.00282 -0.00282 2.37617 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009884 0.001800 NO RMS Displacement 0.002144 0.001200 NO Predicted change in Energy=-3.750945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785251 0.705717 1.529166 2 6 0 -1.107810 1.366363 0.358030 3 6 0 -1.107900 -1.366425 0.358117 4 6 0 -0.785290 -0.705720 1.529201 5 1 0 -0.318467 1.245350 2.349317 6 1 0 -0.318539 -1.245333 2.349384 7 6 0 0.716582 0.691688 -0.871131 8 1 0 0.388605 1.346205 -1.667042 9 6 0 0.716644 -0.691711 -0.871144 10 1 0 0.388682 -1.346271 -1.667022 11 1 0 -0.970503 -2.445372 0.305624 12 1 0 -0.970375 2.445303 0.305474 13 6 0 -2.115600 -0.778864 -0.608014 14 1 0 -1.944295 -1.171811 -1.619230 15 1 0 -3.112918 -1.139900 -0.321300 16 6 0 -2.115592 0.778798 -0.608020 17 1 0 -1.944360 1.171729 -1.619254 18 1 0 -3.112879 1.139850 -0.321225 19 8 0 1.780485 1.144065 -0.094238 20 8 0 1.780543 -1.144020 -0.094232 21 6 0 2.578797 0.000041 0.173700 22 1 0 3.467586 0.000049 -0.482072 23 1 0 2.877228 0.000058 1.225760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401923 2.732789 0.000000 4 C 1.411437 2.401914 1.382768 0.000000 5 H 1.087077 2.145444 3.377788 2.167300 0.000000 6 H 2.167296 3.377780 2.145437 1.087078 2.490683 7 C 2.831453 2.300963 3.012576 3.157525 3.427704 8 H 3.464665 2.518051 3.701237 3.975474 4.079370 9 C 3.157527 3.012502 2.301148 2.831546 3.898080 10 H 3.975474 3.701177 2.518204 3.464730 4.831929 11 H 3.385372 3.814568 1.088927 2.134909 4.268872 12 H 2.134913 1.088927 3.814572 3.385367 2.458082 13 C 2.922559 2.559469 1.514627 2.518484 4.009107 14 H 3.844593 3.324393 2.155766 3.387203 4.922940 15 H 3.499795 3.280748 2.129088 3.005115 4.542089 16 C 2.518474 1.514632 2.559461 2.922535 3.491872 17 H 3.387219 2.155772 3.324437 3.844610 4.289348 18 H 3.005042 2.129084 3.280680 3.499697 3.866738 19 O 3.067669 2.931930 3.853564 3.555343 3.222859 20 O 3.555312 3.853459 2.932096 3.067758 4.010718 21 C 3.694873 3.935974 3.936112 3.694938 3.831220 22 H 4.757065 4.848385 4.848531 4.757130 4.888940 23 H 3.742160 4.301195 4.301317 3.742224 3.609099 6 7 8 9 10 6 H 0.000000 7 C 3.898108 0.000000 8 H 4.831955 1.081404 0.000000 9 C 3.427812 1.383399 2.212275 0.000000 10 H 4.079444 2.212292 2.692476 1.081402 0.000000 11 H 2.458070 3.751287 4.484935 2.703068 2.635667 12 H 4.268870 2.702848 2.635462 3.751176 4.484842 13 C 3.491879 3.202032 3.450869 2.845775 2.777567 14 H 4.289333 3.333548 3.432945 2.805481 2.339979 15 H 3.866810 4.280432 4.500267 3.894707 3.756961 16 C 4.009082 2.845702 2.777495 3.202060 3.450911 17 H 4.922963 2.805484 2.339968 3.333619 3.433029 18 H 4.541980 3.894614 3.756886 4.280453 4.500322 19 O 4.010787 1.392874 2.109953 2.259516 3.257689 20 O 3.222990 2.259515 3.257674 1.392859 2.109941 21 C 3.831333 2.244526 3.161871 2.244512 3.161869 22 H 4.889056 2.863173 3.563203 2.863144 3.563192 23 H 3.609218 3.089288 4.046438 3.089284 4.046437 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218835 3.541364 0.000000 14 H 2.505053 4.211474 1.098321 0.000000 15 H 2.585968 4.223390 1.098724 1.746802 0.000000 16 C 3.541362 2.218836 1.557662 2.203806 2.181346 17 H 4.211528 2.505038 2.203801 2.343539 2.897212 18 H 4.223332 2.585978 2.181348 2.897271 2.279751 19 O 4.540032 3.069238 4.375055 4.643584 5.404947 20 O 3.069472 4.539885 3.946801 4.025022 4.898728 21 C 4.312190 4.311995 4.822358 5.004617 5.825815 22 H 5.128079 5.127865 5.638665 5.652862 6.680447 23 H 4.651002 4.650828 5.375666 5.719644 6.290847 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098723 1.746806 0.000000 19 O 3.946746 4.025036 4.898628 0.000000 20 O 4.375050 4.643628 5.404921 2.288085 0.000000 21 C 4.822327 5.004647 5.825745 1.420523 1.420518 22 H 5.638634 5.652891 6.680385 2.074969 2.074953 23 H 5.375633 5.719670 6.290761 2.062521 2.062526 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093568 1.806990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813681 0.705695 1.466764 2 6 0 -1.102787 1.366388 0.286951 3 6 0 -1.102952 -1.366400 0.286943 4 6 0 -0.813758 -0.705742 1.466750 5 1 0 -0.370395 1.245288 2.299876 6 1 0 -0.370535 -1.245395 2.299856 7 6 0 0.755804 0.691704 -0.889854 8 1 0 0.450611 1.346255 -1.694747 9 6 0 0.755830 -0.691695 -0.889911 10 1 0 0.450617 -1.346220 -1.694816 11 1 0 -0.964146 -2.445350 0.238342 12 1 0 -0.963885 2.445326 0.238361 13 6 0 -2.082754 -0.778780 -0.707435 14 1 0 -1.882771 -1.171698 -1.713383 15 1 0 -3.087831 -1.139798 -0.449211 16 6 0 -2.082704 0.778882 -0.707388 17 1 0 -1.882774 1.171841 -1.713330 18 1 0 -3.087735 1.139952 -0.449058 19 8 0 1.797196 1.144026 -0.083004 20 8 0 1.797193 -1.144059 -0.083073 21 6 0 2.587535 -0.000029 0.207490 22 1 0 3.494614 -0.000023 -0.422741 23 1 0 2.855926 -0.000054 1.267611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534256 0.9990422 0.9274203 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1443448484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000651 0.000023 0.000155 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000137 -0.000000047 -0.000000411 2 6 -0.000001632 0.000000176 0.000000428 3 6 -0.000000100 -0.000000562 0.000001329 4 6 0.000000662 -0.000000302 -0.000001468 5 1 -0.000001149 -0.000000295 -0.000000190 6 1 -0.000001181 -0.000000089 -0.000000037 7 6 0.000007100 -0.000000619 0.000000156 8 1 0.000001725 -0.000000353 -0.000000227 9 6 0.000002765 0.000002018 0.000000813 10 1 -0.000000258 0.000000218 0.000000665 11 1 -0.000000113 -0.000000091 -0.000000187 12 1 -0.000000767 0.000000137 0.000000602 13 6 0.000000462 0.000000559 -0.000001173 14 1 0.000000991 0.000000205 -0.000001097 15 1 0.000000344 -0.000000107 -0.000001529 16 6 0.000000557 0.000000345 -0.000001357 17 1 0.000000985 -0.000000033 -0.000001009 18 1 0.000000192 0.000000030 -0.000001739 19 8 -0.000003793 -0.000001659 -0.000000431 20 8 -0.000003457 -0.000002847 0.000002466 21 6 -0.000003277 0.000003041 -0.000000651 22 1 0.000001066 0.000001128 0.000003049 23 1 -0.000000984 -0.000000852 0.000001996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007100 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005871 RMS 0.000000914 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03882 0.00058 0.00213 0.00363 0.00526 Eigenvalues --- 0.01345 0.01441 0.01495 0.01603 0.02300 Eigenvalues --- 0.02437 0.02549 0.02807 0.03213 0.03503 Eigenvalues --- 0.03625 0.04078 0.04362 0.04643 0.05167 Eigenvalues --- 0.05192 0.05467 0.06978 0.07206 0.07497 Eigenvalues --- 0.07508 0.07958 0.08525 0.09172 0.09514 Eigenvalues --- 0.09621 0.10195 0.10659 0.10993 0.11804 Eigenvalues --- 0.11868 0.12673 0.14571 0.18602 0.18947 Eigenvalues --- 0.23123 0.25512 0.25860 0.25893 0.28657 Eigenvalues --- 0.29248 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31981 0.32761 0.33981 0.35268 0.35272 Eigenvalues --- 0.35974 0.36066 0.37365 0.38791 0.39104 Eigenvalues --- 0.41582 0.41611 0.43845 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56348 0.55922 -0.17674 0.17312 0.15490 D63 R13 D33 D3 D46 1 -0.15160 -0.12330 0.11901 -0.11673 -0.11333 RFO step: Lambda0=7.138494657D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34819 0.00000 0.00000 0.00006 0.00006 4.34824 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34854 0.00000 0.00000 -0.00011 -0.00011 4.34843 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63215 -0.00001 0.00000 -0.00002 -0.00002 2.63213 R15 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68439 R23 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69853 0.00000 0.00000 -0.00002 -0.00002 1.69851 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A6 2.10606 0.00000 0.00000 0.00000 0.00000 2.10606 A7 1.73622 0.00000 0.00000 0.00002 0.00002 1.73624 A8 1.64396 0.00000 0.00000 0.00000 0.00000 1.64395 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69847 0.00000 0.00000 0.00001 0.00001 1.69848 A11 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10608 0.00000 0.00000 0.00000 0.00000 2.10608 A13 1.73628 0.00000 0.00000 -0.00001 -0.00001 1.73627 A14 1.64389 0.00000 0.00000 0.00002 0.00002 1.64391 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A16 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54602 0.00000 0.00000 0.00002 0.00002 1.54604 A20 1.86843 0.00000 0.00000 -0.00002 -0.00002 1.86841 A21 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78484 A22 2.22088 0.00000 0.00000 0.00000 0.00000 2.22088 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A25 1.86833 0.00000 0.00000 0.00002 0.00002 1.86836 A26 1.54601 0.00000 0.00000 0.00002 0.00002 1.54603 A27 1.78487 0.00000 0.00000 -0.00002 -0.00002 1.78485 A28 2.22092 0.00000 0.00000 -0.00002 -0.00002 2.22090 A29 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88596 0.00000 0.00000 0.00000 0.00000 1.88597 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A44 1.84720 0.00000 0.00000 0.00000 0.00000 1.84720 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A48 1.91793 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15236 0.00000 0.00000 0.00001 0.00001 -1.15236 D2 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 0.58099 0.00000 0.00000 -0.00001 -0.00001 0.58098 D4 1.73966 0.00000 0.00000 0.00001 0.00001 1.73968 D5 -0.09521 0.00000 0.00000 0.00000 0.00000 -0.09521 D6 -2.81017 0.00000 0.00000 0.00000 0.00000 -2.81017 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D9 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 -3.03989 0.00000 0.00000 0.00001 0.00001 -3.03987 D12 0.99650 0.00000 0.00000 0.00000 0.00000 0.99650 D13 -1.00148 0.00000 0.00000 0.00002 0.00002 -1.00146 D14 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D15 3.11065 0.00000 0.00000 0.00000 0.00000 3.11065 D16 1.11268 0.00000 0.00000 0.00001 0.00001 1.11269 D17 1.11973 0.00000 0.00000 0.00001 0.00001 1.11974 D18 -1.12707 0.00000 0.00000 0.00000 0.00000 -1.12706 D19 -3.12504 0.00000 0.00000 0.00001 0.00001 -3.12503 D20 -0.55054 0.00000 0.00000 0.00001 0.00001 -0.55053 D21 -2.72549 0.00000 0.00000 0.00001 0.00001 -2.72548 D22 1.55802 0.00000 0.00000 0.00001 0.00001 1.55803 D23 1.21342 0.00000 0.00000 -0.00001 -0.00001 1.21341 D24 -0.96153 0.00000 0.00000 -0.00001 -0.00001 -0.96155 D25 -2.96121 0.00000 0.00000 -0.00001 -0.00001 -2.96122 D26 3.00530 0.00000 0.00000 0.00001 0.00001 3.00531 D27 0.83035 0.00000 0.00000 0.00001 0.00001 0.83036 D28 -1.16932 0.00000 0.00000 0.00001 0.00001 -1.16932 D29 1.15231 0.00000 0.00000 0.00001 0.00001 1.15233 D30 -1.73973 0.00000 0.00000 0.00001 0.00001 -1.73972 D31 2.98722 0.00000 0.00000 0.00001 0.00001 2.98723 D32 0.09517 0.00000 0.00000 0.00001 0.00001 0.09518 D33 -0.58093 0.00000 0.00000 -0.00001 -0.00001 -0.58094 D34 2.81021 0.00000 0.00000 -0.00001 -0.00001 2.81020 D35 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D36 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D37 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D38 -3.11066 0.00000 0.00000 0.00000 0.00000 -3.11066 D39 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D40 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D41 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D42 -1.11975 0.00000 0.00000 0.00001 0.00001 -1.11975 D43 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D44 2.72536 0.00000 0.00000 0.00001 0.00001 2.72538 D45 -1.55815 0.00000 0.00000 0.00001 0.00001 -1.55814 D46 0.55041 0.00000 0.00000 0.00002 0.00002 0.55043 D47 0.96151 0.00000 0.00000 -0.00001 -0.00001 0.96151 D48 2.96118 0.00000 0.00000 -0.00001 -0.00001 2.96117 D49 -1.21344 0.00000 0.00000 0.00000 0.00000 -1.21345 D50 -0.83040 0.00000 0.00000 -0.00001 -0.00001 -0.83041 D51 1.16927 0.00000 0.00000 -0.00001 -0.00001 1.16926 D52 -3.00535 0.00000 0.00000 -0.00001 -0.00001 -3.00536 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 1.77278 0.00000 0.00000 0.00003 0.00003 1.77281 D55 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91795 D56 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D57 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D58 2.59239 0.00000 0.00000 -0.00001 -0.00001 2.59238 D59 1.91800 0.00000 0.00000 -0.00003 -0.00003 1.91797 D60 -2.59242 0.00000 0.00000 0.00000 0.00000 -2.59242 D61 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D62 2.16076 0.00000 0.00000 -0.00006 -0.00006 2.16070 D63 -2.47166 0.00000 0.00000 -0.00004 -0.00004 -2.47169 D64 0.18721 0.00000 0.00000 -0.00003 -0.00003 0.18719 D65 -2.16072 0.00000 0.00000 0.00005 0.00005 -2.16068 D66 -0.18727 0.00000 0.00000 0.00006 0.00006 -0.18721 D67 2.47170 0.00000 0.00000 0.00003 0.00003 2.47173 D68 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D69 2.16740 0.00000 0.00000 -0.00002 -0.00002 2.16738 D70 -2.09723 0.00000 0.00000 -0.00002 -0.00002 -2.09725 D71 -2.16724 0.00000 0.00000 -0.00001 -0.00001 -2.16726 D72 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D73 2.01863 0.00000 0.00000 -0.00001 -0.00001 2.01862 D74 2.09740 0.00000 0.00000 -0.00001 -0.00001 2.09738 D75 -2.01847 0.00000 0.00000 -0.00001 -0.00001 -2.01848 D76 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D77 -0.30155 0.00000 0.00000 0.00006 0.00006 -0.30149 D78 1.78311 0.00000 0.00000 0.00008 0.00008 1.78320 D79 -2.37615 0.00000 0.00000 0.00007 0.00007 -2.37608 D80 0.30157 0.00000 0.00000 -0.00008 -0.00008 0.30150 D81 -1.78310 0.00000 0.00000 -0.00009 -0.00009 -1.78319 D82 2.37617 0.00000 0.00000 -0.00008 -0.00008 2.37609 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.895488D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5407 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3188 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0009 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6681 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4782 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1917 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3154 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0009 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6695 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4813 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1879 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9488 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5418 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1307 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5805 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0529 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2651 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2471 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4615 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9504 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0477 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5797 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2657 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2491 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9513 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1649 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0583 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8253 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3235 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9631 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1839 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8256 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1649 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0577 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1841 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3239 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8368 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2917 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8906 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.561 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5842 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0255 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1562 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2883 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6755 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4553 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0108 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7553 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7559 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1726 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0951 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3803 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0405 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2273 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7518 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.156 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5762 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0517 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5437 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1592 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.268 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5237 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0919 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6646 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.191 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5754 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9973 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0227 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6794 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1551 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4529 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2848 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0131 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0958 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1713 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3789 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2278 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0393 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7531 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5757 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1572 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0504 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1519 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2755 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5361 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0906 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6632 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5252 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5783 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9942 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1941 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5726 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8906 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5757 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0038 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5329 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8934 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5347 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0021 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8023 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6155 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7266 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8004 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7299 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6179 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0044 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1828 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1627 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.174 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0044 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.659 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1719 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6497 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0048 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2776 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1649 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1436 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2789 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1643 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785251 0.705717 1.529166 2 6 0 -1.107810 1.366363 0.358030 3 6 0 -1.107900 -1.366425 0.358117 4 6 0 -0.785290 -0.705720 1.529201 5 1 0 -0.318467 1.245350 2.349317 6 1 0 -0.318539 -1.245333 2.349384 7 6 0 0.716582 0.691688 -0.871131 8 1 0 0.388605 1.346205 -1.667042 9 6 0 0.716644 -0.691711 -0.871144 10 1 0 0.388682 -1.346271 -1.667022 11 1 0 -0.970503 -2.445372 0.305624 12 1 0 -0.970375 2.445303 0.305474 13 6 0 -2.115600 -0.778864 -0.608014 14 1 0 -1.944295 -1.171811 -1.619230 15 1 0 -3.112918 -1.139900 -0.321300 16 6 0 -2.115592 0.778798 -0.608020 17 1 0 -1.944360 1.171729 -1.619254 18 1 0 -3.112879 1.139850 -0.321225 19 8 0 1.780485 1.144065 -0.094238 20 8 0 1.780543 -1.144020 -0.094232 21 6 0 2.578797 0.000041 0.173700 22 1 0 3.467586 0.000049 -0.482072 23 1 0 2.877228 0.000058 1.225760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401923 2.732789 0.000000 4 C 1.411437 2.401914 1.382768 0.000000 5 H 1.087077 2.145444 3.377788 2.167300 0.000000 6 H 2.167296 3.377780 2.145437 1.087078 2.490683 7 C 2.831453 2.300963 3.012576 3.157525 3.427704 8 H 3.464665 2.518051 3.701237 3.975474 4.079370 9 C 3.157527 3.012502 2.301148 2.831546 3.898080 10 H 3.975474 3.701177 2.518204 3.464730 4.831929 11 H 3.385372 3.814568 1.088927 2.134909 4.268872 12 H 2.134913 1.088927 3.814572 3.385367 2.458082 13 C 2.922559 2.559469 1.514627 2.518484 4.009107 14 H 3.844593 3.324393 2.155766 3.387203 4.922940 15 H 3.499795 3.280748 2.129088 3.005115 4.542089 16 C 2.518474 1.514632 2.559461 2.922535 3.491872 17 H 3.387219 2.155772 3.324437 3.844610 4.289348 18 H 3.005042 2.129084 3.280680 3.499697 3.866738 19 O 3.067669 2.931930 3.853564 3.555343 3.222859 20 O 3.555312 3.853459 2.932096 3.067758 4.010718 21 C 3.694873 3.935974 3.936112 3.694938 3.831220 22 H 4.757065 4.848385 4.848531 4.757130 4.888940 23 H 3.742160 4.301195 4.301317 3.742224 3.609099 6 7 8 9 10 6 H 0.000000 7 C 3.898108 0.000000 8 H 4.831955 1.081404 0.000000 9 C 3.427812 1.383399 2.212275 0.000000 10 H 4.079444 2.212292 2.692476 1.081402 0.000000 11 H 2.458070 3.751287 4.484935 2.703068 2.635667 12 H 4.268870 2.702848 2.635462 3.751176 4.484842 13 C 3.491879 3.202032 3.450869 2.845775 2.777567 14 H 4.289333 3.333548 3.432945 2.805481 2.339979 15 H 3.866810 4.280432 4.500267 3.894707 3.756961 16 C 4.009082 2.845702 2.777495 3.202060 3.450911 17 H 4.922963 2.805484 2.339968 3.333619 3.433029 18 H 4.541980 3.894614 3.756886 4.280453 4.500322 19 O 4.010787 1.392874 2.109953 2.259516 3.257689 20 O 3.222990 2.259515 3.257674 1.392859 2.109941 21 C 3.831333 2.244526 3.161871 2.244512 3.161869 22 H 4.889056 2.863173 3.563203 2.863144 3.563192 23 H 3.609218 3.089288 4.046438 3.089284 4.046437 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218835 3.541364 0.000000 14 H 2.505053 4.211474 1.098321 0.000000 15 H 2.585968 4.223390 1.098724 1.746802 0.000000 16 C 3.541362 2.218836 1.557662 2.203806 2.181346 17 H 4.211528 2.505038 2.203801 2.343539 2.897212 18 H 4.223332 2.585978 2.181348 2.897271 2.279751 19 O 4.540032 3.069238 4.375055 4.643584 5.404947 20 O 3.069472 4.539885 3.946801 4.025022 4.898728 21 C 4.312190 4.311995 4.822358 5.004617 5.825815 22 H 5.128079 5.127865 5.638665 5.652862 6.680447 23 H 4.651002 4.650828 5.375666 5.719644 6.290847 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098723 1.746806 0.000000 19 O 3.946746 4.025036 4.898628 0.000000 20 O 4.375050 4.643628 5.404921 2.288085 0.000000 21 C 4.822327 5.004647 5.825745 1.420523 1.420518 22 H 5.638634 5.652891 6.680385 2.074969 2.074953 23 H 5.375633 5.719670 6.290761 2.062521 2.062526 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093568 1.806990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813681 0.705695 1.466764 2 6 0 -1.102787 1.366388 0.286951 3 6 0 -1.102952 -1.366400 0.286943 4 6 0 -0.813758 -0.705742 1.466750 5 1 0 -0.370395 1.245288 2.299876 6 1 0 -0.370535 -1.245395 2.299856 7 6 0 0.755804 0.691704 -0.889854 8 1 0 0.450611 1.346255 -1.694747 9 6 0 0.755830 -0.691695 -0.889911 10 1 0 0.450617 -1.346220 -1.694816 11 1 0 -0.964146 -2.445350 0.238342 12 1 0 -0.963885 2.445326 0.238361 13 6 0 -2.082754 -0.778780 -0.707435 14 1 0 -1.882771 -1.171698 -1.713383 15 1 0 -3.087831 -1.139798 -0.449211 16 6 0 -2.082704 0.778882 -0.707388 17 1 0 -1.882774 1.171841 -1.713330 18 1 0 -3.087735 1.139952 -0.449058 19 8 0 1.797196 1.144026 -0.083004 20 8 0 1.797193 -1.144059 -0.083073 21 6 0 2.587535 -0.000029 0.207490 22 1 0 3.494614 -0.000023 -0.422741 23 1 0 2.855926 -0.000054 1.267611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534256 0.9990422 0.9274203 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00085 -0.00046 0.00056 0.00021 -0.00042 7 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 8 3PY -0.00025 0.00014 0.00012 -0.00018 0.00110 9 3PZ -0.00026 0.00021 -0.00013 -0.00010 -0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00006 -0.00012 0.00008 -0.00040 0.00093 18 2PX -0.00001 0.00005 0.00004 -0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00059 0.00085 -0.00054 0.00143 -0.00418 22 3PX -0.00002 -0.00015 -0.00018 0.00077 -0.00116 23 3PY 0.00026 -0.00033 0.00038 -0.00028 0.00133 24 3PZ 0.00003 -0.00032 -0.00029 -0.00005 -0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00102 0.00018 -0.00054 0.00143 0.00418 37 3PX -0.00009 -0.00012 -0.00018 0.00077 0.00116 38 3PY 0.00042 0.00005 -0.00038 0.00028 0.00133 39 3PZ -0.00025 -0.00020 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ -0.00002 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 47 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 48 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 50 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 51 3S -0.00093 0.00029 0.00056 0.00021 0.00042 52 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 53 3PY -0.00028 0.00008 -0.00012 0.00018 0.00110 54 3PZ 0.00033 -0.00004 -0.00013 -0.00010 0.00054 55 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 56 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 57 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 59 4XZ -0.00002 -0.00001 0.00002 -0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 62 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.70215 -0.70226 66 2S -0.00005 0.00029 -0.00037 0.03461 -0.03561 67 2PX -0.00014 0.00021 0.00006 0.00042 -0.00032 68 2PY -0.00003 0.00015 0.00013 0.00028 0.00007 69 2PZ -0.00011 0.00020 0.00003 0.00052 -0.00061 70 3S 0.00099 -0.00184 0.00100 -0.00727 0.01891 71 3PX 0.00084 -0.00076 0.00084 0.00005 -0.00002 72 3PY 0.00024 -0.00063 -0.00051 -0.00055 -0.00447 73 3PZ 0.00075 -0.00071 0.00071 -0.00060 0.00249 74 4XX -0.00006 0.00008 0.00012 -0.00638 0.00611 75 4YY -0.00014 0.00004 -0.00003 -0.00643 0.00590 76 4ZZ -0.00006 0.00002 -0.00006 -0.00635 0.00607 77 4XY -0.00001 0.00008 -0.00004 0.00009 0.00004 78 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 79 4YZ 0.00000 0.00008 0.00001 -0.00008 0.00001 80 8 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 81 2S 0.00009 0.00004 0.00031 0.00163 -0.00089 82 9 C 1S 0.00001 0.00000 -0.00012 0.70192 0.70249 83 2S 0.00024 0.00017 -0.00037 0.03459 0.03562 84 2PX 0.00025 0.00005 0.00006 0.00042 0.00032 85 2PY -0.00013 -0.00008 -0.00013 -0.00028 0.00007 86 2PZ 0.00022 0.00006 0.00003 0.00052 0.00061 87 3S -0.00201 -0.00058 0.00100 -0.00727 -0.01891 88 3PX -0.00113 0.00007 0.00084 0.00005 0.00002 89 3PY 0.00062 0.00027 0.00051 0.00055 -0.00447 90 3PZ -0.00104 0.00004 0.00071 -0.00060 -0.00249 91 4XX 0.00010 0.00002 0.00012 -0.00638 -0.00611 92 4YY 0.00013 -0.00007 -0.00003 -0.00643 -0.00590 93 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00607 94 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 95 4XZ 0.00007 0.00001 0.00017 0.00020 0.00020 96 4YZ -0.00005 -0.00005 -0.00001 0.00008 0.00001 97 10 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 98 2S -0.00003 0.00009 0.00031 0.00163 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S 0.00007 0.00001 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S -0.00004 0.00005 -0.00012 -0.00010 0.00006 103 13 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 104 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 105 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 108 3S -0.00095 -0.00012 0.00003 0.00021 -0.00052 109 3PX -0.00047 -0.00002 0.00022 0.00031 0.00031 110 3PY -0.00012 0.00012 0.00017 -0.00004 -0.00019 111 3PZ -0.00016 -0.00006 0.00006 -0.00029 -0.00052 112 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 113 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 114 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 115 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 116 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 117 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 118 14 H 1S 0.00007 0.00001 -0.00002 -0.00003 -0.00004 119 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 121 2S -0.00010 0.00002 0.00011 0.00031 0.00036 122 16 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 123 2S -0.00007 0.00011 -0.00005 -0.00009 0.00007 124 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 127 3S 0.00058 -0.00077 0.00003 0.00021 0.00052 128 3PX 0.00032 -0.00035 0.00022 0.00031 -0.00031 129 3PY -0.00017 0.00000 -0.00017 0.00004 -0.00019 130 3PZ 0.00007 -0.00016 0.00006 -0.00029 0.00052 131 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 132 4YY -0.00001 0.00003 -0.00003 -0.00005 0.00005 133 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 134 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 135 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 137 17 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 138 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 140 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 141 19 O 1S -0.37523 0.91906 -0.00006 -0.00003 0.00013 142 2S -0.00966 0.02387 0.00005 0.00011 0.00031 143 2PX 0.00006 -0.00011 -0.00010 0.00010 -0.00007 144 2PY 0.00035 -0.00080 0.00000 -0.00004 -0.00003 145 2PZ 0.00012 -0.00029 -0.00005 0.00003 -0.00003 146 3S -0.00522 0.01208 0.00094 -0.00008 -0.00324 147 3PX 0.00017 -0.00026 0.00058 -0.00043 0.00052 148 3PY 0.00006 -0.00039 0.00045 0.00072 0.00023 149 3PZ 0.00015 -0.00015 0.00039 0.00015 0.00001 150 4XX 0.00311 -0.00761 -0.00014 -0.00015 0.00034 151 4YY 0.00310 -0.00768 -0.00049 -0.00001 0.00036 152 4ZZ 0.00315 -0.00757 0.00005 -0.00005 0.00033 153 4XY -0.00002 0.00003 0.00025 -0.00004 0.00016 154 4XZ 0.00000 -0.00003 -0.00017 -0.00030 0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 156 20 O 1S 0.91905 0.37524 -0.00006 -0.00003 -0.00013 157 2S 0.02381 0.00980 0.00005 0.00011 -0.00031 158 2PX -0.00012 -0.00004 -0.00010 0.00010 0.00007 159 2PY 0.00082 0.00031 0.00000 0.00004 -0.00003 160 2PZ -0.00029 -0.00012 -0.00005 0.00003 0.00003 161 3S 0.01228 0.00473 0.00094 -0.00008 0.00324 162 3PX -0.00030 -0.00006 0.00058 -0.00043 -0.00052 163 3PY 0.00032 0.00023 -0.00045 -0.00072 0.00023 164 3PZ -0.00022 0.00000 0.00039 0.00015 -0.00001 165 4XX -0.00761 -0.00310 -0.00014 -0.00015 -0.00034 166 4YY -0.00766 -0.00317 -0.00049 -0.00001 -0.00036 167 4ZZ -0.00761 -0.00305 0.00005 -0.00005 -0.00033 168 4XY -0.00003 -0.00001 -0.00025 0.00004 0.00016 169 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 170 4YZ 0.00001 0.00001 -0.00004 0.00014 0.00014 171 21 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 172 2S 0.00014 0.00034 0.04865 -0.00053 0.00000 173 2PX -0.00010 -0.00025 -0.00093 -0.00014 0.00000 174 2PY -0.00040 0.00017 0.00000 0.00000 0.00006 175 2PZ -0.00003 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00107 -0.00255 -0.01346 0.00269 0.00000 177 3PX 0.00032 0.00075 0.00021 -0.00125 0.00000 178 3PY 0.00109 -0.00046 0.00000 0.00000 0.00003 179 3PZ 0.00004 0.00010 0.00041 -0.00115 0.00000 180 4XX 0.00006 0.00014 -0.00874 0.00018 0.00000 181 4YY 0.00015 0.00035 -0.00875 0.00004 0.00000 182 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 183 4XY 0.00017 -0.00007 0.00000 0.00000 0.00004 184 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 185 4YZ 0.00005 -0.00002 0.00000 0.00000 0.00006 186 22 H 1S 0.00005 0.00012 -0.00010 -0.00021 0.00000 187 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 188 23 H 1S 0.00007 0.00016 -0.00017 -0.00001 0.00000 189 2S 0.00005 0.00013 0.00248 0.00023 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00171 0.00237 0.01368 0.01266 0.70040 2 2S -0.00016 -0.00012 0.00040 0.00032 0.03483 3 2PX 0.00008 0.00004 0.00012 0.00007 0.00014 4 2PY 0.00005 -0.00007 -0.00012 -0.00008 0.00011 5 2PZ 0.00013 0.00012 -0.00003 0.00014 -0.00024 6 3S 0.00108 0.00156 0.00953 0.00257 -0.00780 7 3PX -0.00017 -0.00023 -0.00202 -0.00031 -0.00012 8 3PY 0.00018 0.00036 -0.00023 0.00050 -0.00069 9 3PZ -0.00065 -0.00122 -0.00513 -0.00111 0.00107 10 4XX -0.00012 -0.00009 -0.00015 -0.00020 -0.00669 11 4YY -0.00005 -0.00011 -0.00026 -0.00018 -0.00673 12 4ZZ -0.00008 -0.00007 -0.00020 -0.00022 -0.00657 13 4XY 0.00003 0.00006 0.00004 0.00002 0.00002 14 4XZ 0.00004 0.00002 -0.00002 -0.00003 0.00010 15 4YZ -0.00004 0.00002 0.00011 0.00015 0.00001 16 2 C 1S 0.10572 0.13940 0.72500 0.65564 -0.01369 17 2S 0.00515 0.00702 0.03774 0.03281 -0.00088 18 2PX 0.00010 -0.00002 0.00015 0.00003 0.00002 19 2PY 0.00007 -0.00006 -0.00053 -0.00010 0.00007 20 2PZ 0.00007 -0.00009 -0.00021 -0.00009 -0.00022 21 3S 0.00061 0.00022 -0.02358 -0.01160 0.00247 22 3PX -0.00118 -0.00127 0.00034 0.00002 0.00029 23 3PY -0.00039 -0.00038 0.00692 0.00081 -0.00054 24 3PZ -0.00131 -0.00139 -0.00021 0.00033 0.00130 25 4XX -0.00118 -0.00141 -0.00622 -0.00605 0.00008 26 4YY -0.00100 -0.00131 -0.00604 -0.00582 0.00013 27 4ZZ -0.00114 -0.00134 -0.00611 -0.00585 -0.00004 28 4XY -0.00003 -0.00001 0.00004 0.00003 0.00000 29 4XZ -0.00006 -0.00009 0.00001 0.00013 -0.00003 30 4YZ -0.00007 -0.00007 -0.00002 -0.00008 0.00003 31 3 C 1S 0.10559 -0.13890 -0.64979 0.73036 -0.01374 32 2S 0.00514 -0.00699 -0.03397 0.03670 -0.00088 33 2PX 0.00010 0.00002 -0.00014 0.00005 0.00002 34 2PY -0.00007 -0.00006 -0.00051 0.00016 -0.00007 35 2PZ 0.00007 0.00009 0.00020 -0.00011 -0.00022 36 3S 0.00062 -0.00022 0.02219 -0.01408 0.00249 37 3PX -0.00119 0.00127 -0.00033 0.00005 0.00029 38 3PY 0.00040 -0.00038 0.00679 -0.00156 0.00054 39 3PZ -0.00131 0.00139 0.00024 0.00030 0.00130 40 4XX -0.00118 0.00141 0.00553 -0.00669 0.00008 41 4YY -0.00100 0.00131 0.00537 -0.00644 0.00013 42 4ZZ -0.00114 0.00134 0.00544 -0.00648 -0.00004 43 4XY 0.00003 -0.00001 0.00003 -0.00003 0.00000 44 4XZ -0.00006 0.00009 0.00000 0.00013 -0.00003 45 4YZ 0.00007 -0.00007 -0.00001 0.00008 -0.00003 46 4 C 1S 0.00171 -0.00236 -0.01223 0.01408 0.70318 47 2S -0.00016 0.00012 -0.00037 0.00036 0.03497 48 2PX 0.00008 -0.00004 -0.00011 0.00009 0.00014 49 2PY -0.00005 -0.00007 -0.00011 0.00010 -0.00011 50 2PZ 0.00013 -0.00012 0.00004 0.00013 -0.00024 51 3S 0.00108 -0.00156 -0.00919 0.00359 -0.00786 52 3PX -0.00017 0.00023 0.00198 -0.00053 -0.00012 53 3PY -0.00018 0.00036 -0.00028 -0.00048 0.00067 54 3PZ -0.00065 0.00122 0.00498 -0.00166 0.00109 55 4XX -0.00012 0.00009 0.00013 -0.00021 -0.00671 56 4YY -0.00005 0.00011 0.00023 -0.00021 -0.00676 57 4ZZ -0.00008 0.00007 0.00017 -0.00024 -0.00660 58 4XY -0.00003 0.00006 0.00004 -0.00002 -0.00002 59 4XZ 0.00004 -0.00002 0.00002 -0.00003 0.00010 60 4YZ 0.00004 0.00001 0.00009 -0.00017 -0.00001 61 5 H 1S -0.00001 -0.00001 0.00005 -0.00008 -0.00030 62 2S 0.00027 0.00029 0.00098 0.00018 0.00137 63 6 H 1S -0.00001 0.00001 -0.00006 -0.00008 -0.00030 64 2S 0.00027 -0.00028 -0.00095 0.00029 0.00137 65 7 C 1S 0.00001 -0.00002 -0.00021 -0.00010 0.00001 66 2S -0.00010 -0.00020 -0.00135 -0.00048 -0.00027 67 2PX 0.00011 0.00009 0.00016 0.00008 0.00007 68 2PY -0.00003 -0.00006 -0.00008 0.00005 0.00017 69 2PZ 0.00003 0.00005 -0.00009 -0.00002 -0.00020 70 3S 0.00045 0.00068 0.00987 0.00192 0.00075 71 3PX -0.00068 -0.00175 -0.00020 -0.00035 0.00033 72 3PY 0.00016 0.00022 -0.00196 0.00071 -0.00042 73 3PZ -0.00043 -0.00128 0.00401 0.00060 0.00097 74 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 75 4YY -0.00007 -0.00013 -0.00026 -0.00013 -0.00014 76 4ZZ -0.00012 -0.00011 -0.00021 -0.00010 -0.00015 77 4XY -0.00004 0.00003 0.00004 -0.00006 0.00003 78 4XZ -0.00006 -0.00007 0.00000 -0.00006 0.00006 79 4YZ -0.00005 -0.00004 -0.00001 0.00008 0.00006 80 8 H 1S -0.00006 -0.00024 -0.00015 -0.00012 0.00007 81 2S -0.00057 -0.00085 0.00057 -0.00025 0.00049 82 9 C 1S 0.00001 0.00002 0.00019 -0.00012 0.00001 83 2S -0.00010 0.00020 0.00129 -0.00062 -0.00027 84 2PX 0.00011 -0.00009 -0.00015 0.00009 0.00007 85 2PY 0.00003 -0.00006 -0.00009 -0.00005 -0.00017 86 2PZ 0.00003 -0.00005 0.00009 -0.00003 -0.00020 87 3S 0.00045 -0.00068 -0.00961 0.00298 0.00077 88 3PX -0.00068 0.00175 0.00016 -0.00037 0.00033 89 3PY -0.00016 0.00022 -0.00203 -0.00050 0.00043 90 3PZ -0.00043 0.00128 -0.00392 0.00103 0.00098 91 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 92 4YY -0.00007 0.00013 0.00025 -0.00016 -0.00014 93 4ZZ -0.00012 0.00011 0.00020 -0.00012 -0.00016 94 4XY 0.00004 0.00003 0.00004 0.00006 -0.00003 95 4XZ -0.00006 0.00007 0.00000 -0.00006 0.00006 96 4YZ 0.00005 -0.00004 -0.00002 -0.00008 -0.00006 97 10 H 1S -0.00006 0.00024 0.00013 -0.00013 0.00007 98 2S -0.00057 0.00085 -0.00059 -0.00019 0.00049 99 11 H 1S -0.00011 0.00008 0.00016 -0.00010 -0.00003 100 2S 0.00042 -0.00025 -0.00017 0.00167 0.00004 101 12 H 1S -0.00011 -0.00008 -0.00017 -0.00008 -0.00003 102 2S 0.00042 0.00025 0.00035 0.00164 0.00004 103 13 C 1S 0.69442 -0.68810 0.13334 -0.11303 0.00025 104 2S 0.03482 -0.03518 0.00740 -0.00593 -0.00017 105 2PX 0.00009 -0.00014 -0.00013 -0.00005 0.00002 106 2PY -0.00002 -0.00006 -0.00008 0.00001 -0.00004 107 2PZ 0.00002 -0.00002 -0.00003 -0.00008 -0.00010 108 3S -0.00981 0.01798 -0.01264 0.00527 0.00051 109 3PX -0.00048 0.00111 -0.00246 0.00120 0.00003 110 3PY 0.00104 0.00254 -0.00161 -0.00049 -0.00004 111 3PZ -0.00032 0.00046 -0.00307 0.00116 0.00041 112 4XX -0.00631 0.00598 -0.00107 0.00087 -0.00004 113 4YY -0.00662 0.00590 -0.00099 0.00092 -0.00005 114 4ZZ -0.00631 0.00600 -0.00099 0.00081 -0.00004 115 4XY 0.00006 0.00001 -0.00014 0.00013 -0.00001 116 4XZ -0.00008 0.00010 0.00004 -0.00007 0.00006 117 4YZ 0.00004 0.00000 -0.00013 0.00012 -0.00001 118 14 H 1S -0.00009 -0.00026 0.00025 -0.00008 0.00001 119 2S 0.00193 -0.00210 0.00015 -0.00032 0.00023 120 15 H 1S -0.00012 -0.00015 0.00041 -0.00013 -0.00005 121 2S 0.00181 -0.00185 0.00029 -0.00018 -0.00015 122 16 C 1S 0.69374 0.68868 -0.14507 -0.09832 0.00025 123 2S 0.03479 0.03521 -0.00802 -0.00512 -0.00017 124 2PX 0.00009 0.00014 0.00013 -0.00007 0.00002 125 2PY 0.00002 -0.00006 -0.00008 0.00000 0.00004 126 2PZ 0.00002 0.00002 0.00002 -0.00008 -0.00010 127 3S -0.00979 -0.01799 0.01314 0.00388 0.00051 128 3PX -0.00048 -0.00111 0.00258 0.00093 0.00003 129 3PY -0.00104 0.00254 -0.00155 0.00066 0.00004 130 3PZ -0.00032 -0.00046 0.00318 0.00082 0.00041 131 4XX -0.00630 -0.00598 0.00116 0.00075 -0.00004 132 4YY -0.00661 -0.00591 0.00108 0.00081 -0.00005 133 4ZZ -0.00630 -0.00600 0.00107 0.00070 -0.00004 134 4XY -0.00006 0.00001 -0.00015 -0.00012 0.00001 135 4XZ -0.00008 -0.00010 -0.00005 -0.00007 0.00006 136 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 137 17 H 1S -0.00009 0.00026 -0.00026 -0.00005 0.00001 138 2S 0.00193 0.00210 -0.00018 -0.00030 0.00023 139 18 H 1S -0.00012 0.00015 -0.00042 -0.00008 -0.00005 140 2S 0.00181 0.00185 -0.00031 -0.00015 -0.00015 141 19 O 1S -0.00003 -0.00005 0.00011 0.00005 0.00004 142 2S -0.00013 -0.00022 0.00056 0.00024 0.00025 143 2PX 0.00001 0.00001 -0.00006 -0.00002 0.00003 144 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 145 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 146 3S 0.00063 0.00137 -0.00371 -0.00129 -0.00144 147 3PX -0.00021 -0.00035 0.00151 0.00039 0.00017 148 3PY -0.00010 -0.00014 0.00053 0.00015 0.00052 149 3PZ -0.00013 -0.00028 0.00049 0.00030 0.00010 150 4XX -0.00005 -0.00010 0.00012 0.00011 0.00010 151 4YY -0.00008 -0.00015 0.00032 0.00012 0.00000 152 4ZZ -0.00007 -0.00012 0.00036 0.00018 0.00014 153 4XY 0.00004 0.00004 -0.00008 -0.00001 -0.00003 154 4XZ 0.00003 0.00003 -0.00005 -0.00002 -0.00003 155 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 156 20 O 1S -0.00003 0.00005 -0.00011 0.00006 0.00004 157 2S -0.00013 0.00022 -0.00053 0.00030 0.00025 158 2PX 0.00001 -0.00001 0.00006 -0.00002 0.00003 159 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 160 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.00003 161 3S 0.00063 -0.00137 0.00354 -0.00168 -0.00144 162 3PX -0.00021 0.00035 -0.00146 0.00055 0.00017 163 3PY 0.00011 -0.00014 0.00051 -0.00021 -0.00052 164 3PZ -0.00013 0.00028 -0.00045 0.00035 0.00010 165 4XX -0.00005 0.00010 -0.00011 0.00012 0.00009 166 4YY -0.00008 0.00015 -0.00031 0.00015 0.00000 167 4ZZ -0.00007 0.00012 -0.00033 0.00022 0.00014 168 4XY -0.00004 0.00004 -0.00008 0.00002 0.00003 169 4XZ 0.00003 -0.00003 0.00004 -0.00003 -0.00003 170 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 172 2S -0.00007 0.00000 0.00000 0.00007 0.00000 173 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 174 2PY 0.00000 -0.00002 0.00007 0.00000 0.00000 175 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 176 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 177 3PX -0.00007 0.00000 0.00001 0.00014 -0.00051 178 3PY 0.00000 0.00010 -0.00034 0.00002 0.00000 179 3PZ -0.00023 0.00000 -0.00003 -0.00047 0.00033 180 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 182 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 183 4XY 0.00000 -0.00002 -0.00001 0.00000 0.00000 184 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 185 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 186 22 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 187 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 188 23 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 189 2S 0.00010 0.00000 0.00001 0.00027 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 1 1 C 1S 0.70347 -0.00162 -0.00106 -0.09184 0.02764 2 2S 0.03570 0.00206 0.00129 0.17564 -0.05299 3 2PX 0.00008 0.00094 0.00080 -0.01145 0.00581 4 2PY -0.00029 -0.00019 0.00087 -0.02828 0.01095 5 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00536 6 3S -0.01695 0.00147 -0.00885 0.10902 -0.03559 7 3PX 0.00026 0.00114 0.00281 0.00083 0.00033 8 3PY 0.00339 -0.00004 0.00000 -0.00133 0.00319 9 3PZ 0.00281 0.00032 0.00615 -0.00076 0.00016 10 4XX -0.00647 0.00009 0.00023 -0.00844 0.00268 11 4YY -0.00608 -0.00009 -0.00037 0.00290 -0.00093 12 4ZZ -0.00632 -0.00015 -0.00023 0.00103 0.00080 13 4XY 0.00004 -0.00003 -0.00002 0.00046 -0.00030 14 4XZ 0.00013 -0.00023 -0.00022 0.00449 -0.00189 15 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 16 2 C 1S -0.01341 -0.00220 -0.00284 -0.09083 0.01506 17 2S -0.00064 0.00217 0.00019 0.16945 -0.02976 18 2PX 0.00005 0.00174 0.00174 -0.01464 0.01409 19 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 20 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01498 21 3S 0.00373 0.00810 0.02416 0.13003 -0.01714 22 3PX 0.00002 0.00079 0.00466 -0.00259 0.00143 23 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 24 3PZ 0.00114 -0.00202 0.00117 -0.00368 -0.00733 25 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 26 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 27 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 28 4XY 0.00005 -0.00009 -0.00020 0.00234 -0.00106 29 4XZ -0.00006 0.00003 0.00010 0.00570 -0.00205 30 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 31 3 C 1S 0.01335 -0.00220 0.00284 -0.09083 0.01508 32 2S 0.00064 0.00217 -0.00019 0.16945 -0.02980 33 2PX -0.00005 0.00174 -0.00174 -0.01464 0.01409 34 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 35 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01498 36 3S -0.00372 0.00810 -0.02416 0.13002 -0.01717 37 3PX -0.00002 0.00079 -0.00466 -0.00259 0.00143 38 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 39 3PZ -0.00113 -0.00202 -0.00117 -0.00367 -0.00732 40 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 41 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 42 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 43 4XY 0.00005 0.00009 -0.00020 -0.00234 0.00106 44 4XZ 0.00006 0.00003 -0.00010 0.00570 -0.00205 45 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 46 4 C 1S -0.70069 -0.00162 0.00106 -0.09183 0.02765 47 2S -0.03556 0.00206 -0.00129 0.17564 -0.05301 48 2PX -0.00008 0.00094 -0.00080 -0.01145 0.00581 49 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 50 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 51 3S 0.01692 0.00147 0.00885 0.10903 -0.03559 52 3PX -0.00026 0.00115 -0.00281 0.00083 0.00033 53 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 54 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 55 4XX 0.00644 0.00009 -0.00023 -0.00844 0.00268 56 4YY 0.00605 -0.00009 0.00037 0.00290 -0.00093 57 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 58 4XY 0.00004 0.00003 -0.00002 -0.00046 0.00030 59 4XZ -0.00013 -0.00023 0.00022 0.00449 -0.00189 60 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 61 5 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 62 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 63 6 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 64 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 65 7 C 1S -0.00004 -0.05689 -0.04430 -0.02681 -0.12477 66 2S -0.00045 0.10584 0.08759 0.05410 0.25048 67 2PX 0.00004 0.06058 0.06093 -0.01602 0.01406 68 2PY -0.00002 -0.00989 0.04420 -0.01434 -0.07148 69 2PZ -0.00021 0.04381 0.04509 0.00181 -0.00958 70 3S 0.00396 0.03633 -0.01198 0.03269 0.17749 71 3PX 0.00118 -0.00348 -0.02172 -0.00391 -0.00558 72 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00957 73 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 74 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 75 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 76 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 77 4XY 0.00005 0.00187 0.00594 -0.00004 -0.00010 78 4XZ 0.00010 0.01133 0.01154 -0.00049 0.00503 79 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 80 8 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 81 2S 0.00108 -0.00543 -0.01045 0.00405 0.01114 82 9 C 1S 0.00004 -0.05690 0.04430 -0.02681 -0.12477 83 2S 0.00045 0.10584 -0.08759 0.05410 0.25048 84 2PX -0.00004 0.06058 -0.06092 -0.01601 0.01406 85 2PY -0.00002 0.00989 0.04421 0.01434 0.07148 86 2PZ 0.00021 0.04381 -0.04509 0.00181 -0.00957 87 3S -0.00396 0.03633 0.01199 0.03268 0.17748 88 3PX -0.00118 -0.00348 0.02172 -0.00391 -0.00558 89 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 90 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 91 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 92 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 93 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 94 4XY 0.00005 -0.00187 0.00594 0.00004 0.00010 95 4XZ -0.00010 0.01133 -0.01154 -0.00049 0.00503 96 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 97 10 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 98 2S -0.00108 -0.00543 0.01045 0.00404 0.01113 99 11 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00502 100 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 101 12 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 102 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 103 13 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01847 104 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 105 2PX 0.00002 0.00109 -0.00093 0.02348 0.00350 106 2PY -0.00003 0.00046 0.00039 0.01948 -0.00478 107 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00889 108 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 109 3PX 0.00003 -0.00390 0.00929 0.00065 -0.00035 110 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 111 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 112 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 113 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 114 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 115 4XY 0.00000 0.00015 0.00021 -0.00007 0.00015 116 4XZ -0.00004 -0.00011 0.00020 0.00254 -0.00072 117 4YZ -0.00005 -0.00007 0.00013 -0.00008 -0.00002 118 14 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 119 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 120 15 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 121 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 122 16 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 123 2S -0.00018 0.00221 0.00292 0.15996 -0.03376 124 2PX -0.00002 0.00109 0.00093 0.02348 0.00351 125 2PY -0.00003 -0.00046 0.00039 -0.01948 0.00479 126 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 127 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03570 128 3PX -0.00003 -0.00390 -0.00929 0.00065 -0.00035 129 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 130 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 131 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 132 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 133 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 134 4XY 0.00000 -0.00015 0.00021 0.00007 -0.00015 135 4XZ 0.00004 -0.00011 -0.00020 0.00254 -0.00072 136 4YZ -0.00005 0.00007 0.00013 0.00008 0.00002 137 17 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 138 2S 0.00024 0.00037 0.00023 0.00578 0.00201 139 18 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 140 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 141 19 O 1S 0.00001 -0.13069 -0.15225 0.00875 0.01667 142 2S 0.00011 0.28291 0.33390 -0.02046 -0.03953 143 2PX 0.00005 -0.01174 -0.01916 -0.02293 -0.13341 144 2PY 0.00003 -0.08697 -0.06064 0.00894 0.03455 145 2PZ -0.00005 -0.02446 -0.03107 -0.00870 -0.08494 146 3S -0.00135 0.28635 0.35993 -0.02062 -0.04326 147 3PX 0.00044 -0.00341 -0.01863 -0.01058 -0.06054 148 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 149 3PZ 0.00039 -0.01121 -0.02088 -0.00436 -0.03986 150 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 151 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 152 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 153 4XY -0.00003 -0.00207 0.00029 0.00232 0.01288 154 4XZ -0.00001 0.00670 0.00750 0.00055 0.00490 155 4YZ -0.00004 0.00203 0.00255 0.00086 0.00751 156 20 O 1S -0.00001 -0.13070 0.15224 0.00875 0.01667 157 2S -0.00011 0.28293 -0.33388 -0.02045 -0.03953 158 2PX -0.00005 -0.01174 0.01916 -0.02293 -0.13341 159 2PY 0.00003 0.08698 -0.06064 -0.00894 -0.03454 160 2PZ 0.00005 -0.02446 0.03106 -0.00870 -0.08495 161 3S 0.00135 0.28637 -0.35990 -0.02061 -0.04326 162 3PX -0.00044 -0.00341 0.01863 -0.01059 -0.06054 163 3PY 0.00022 0.05252 -0.03653 -0.00389 -0.01469 164 3PZ -0.00039 -0.01121 0.02087 -0.00436 -0.03986 165 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00156 166 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 167 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 168 4XY -0.00003 0.00207 0.00030 -0.00232 -0.01288 169 4XZ 0.00001 0.00670 -0.00750 0.00055 0.00489 170 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00752 171 21 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 172 2S 0.00000 0.16131 0.00001 -0.04074 -0.23762 173 2PX 0.00000 -0.07990 0.00000 0.00552 -0.00194 174 2PY 0.00001 0.00000 0.12924 0.00000 0.00000 175 2PZ 0.00000 -0.03330 0.00000 0.00181 -0.01809 176 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 177 3PX 0.00000 0.01394 0.00000 -0.00166 -0.01305 178 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 179 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 180 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 181 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 182 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 183 4XY 0.00001 0.00000 -0.02358 0.00000 0.00000 184 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 185 4YZ -0.00003 0.00000 -0.00927 0.00000 0.00000 186 22 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 187 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 188 23 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07837 189 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10624 0.06309 0.00400 -0.04850 0.06551 2 2S -0.20696 -0.12602 -0.00653 0.09855 -0.13413 3 2PX -0.01158 0.01280 0.00191 -0.00079 -0.01190 4 2PY 0.05074 -0.07623 0.00059 0.06215 -0.08464 5 2PZ 0.00458 0.05688 -0.00505 -0.01325 0.01741 6 3S -0.14962 -0.07284 -0.00993 0.07484 -0.09823 7 3PX -0.00587 -0.00393 0.00029 0.00551 -0.00891 8 3PY 0.00539 -0.02419 0.00029 0.01619 -0.03213 9 3PZ -0.00675 -0.00813 0.00103 0.01110 -0.01447 10 4XX 0.00960 0.00421 0.00026 -0.00311 0.00407 11 4YY -0.00497 0.00622 0.00001 -0.00452 0.00599 12 4ZZ 0.00307 -0.00540 0.00065 0.00167 -0.00266 13 4XY -0.00112 0.00055 -0.00029 0.00066 -0.00208 14 4XZ -0.00307 -0.00449 -0.00056 0.00307 -0.00270 15 4YZ -0.00148 0.00491 0.00012 -0.00013 0.00035 16 2 C 1S 0.01112 0.12383 -0.00143 -0.02140 0.01664 17 2S -0.02089 -0.24000 0.00195 0.04444 -0.03366 18 2PX -0.05209 0.01856 0.00996 0.01760 -0.08368 19 2PY 0.01251 0.00644 -0.00241 -0.00631 0.00168 20 2PZ -0.09373 -0.01781 -0.00586 0.08398 -0.12404 21 3S -0.02239 -0.20502 0.00935 0.04143 -0.03927 22 3PX -0.00829 0.00453 0.00047 0.00303 -0.02182 23 3PY 0.00893 0.00113 -0.00471 0.00028 0.00144 24 3PZ -0.01618 0.00331 -0.00343 0.02822 -0.02686 25 4XX 0.00488 0.00730 -0.00114 -0.00468 0.00497 26 4YY -0.00068 0.00066 0.00007 0.00062 -0.00077 27 4ZZ -0.00140 0.00084 -0.00008 0.00135 -0.00140 28 4XY 0.00412 -0.00285 -0.00111 -0.00090 0.00273 29 4XZ 0.00257 -0.00642 -0.00095 0.00056 0.00399 30 4YZ 0.00795 0.00210 0.00051 -0.00335 0.00517 31 3 C 1S 0.01110 -0.12383 -0.00143 0.02142 -0.01663 32 2S -0.02087 0.24000 0.00195 -0.04448 0.03364 33 2PX -0.05209 -0.01855 0.00996 -0.01761 0.08367 34 2PY -0.01250 0.00644 0.00240 -0.00629 0.00168 35 2PZ -0.09373 0.01781 -0.00585 -0.08398 0.12405 36 3S -0.02237 0.20502 0.00935 -0.04147 0.03925 37 3PX -0.00829 -0.00453 0.00047 -0.00303 0.02181 38 3PY -0.00893 0.00114 0.00471 0.00029 0.00144 39 3PZ -0.01618 -0.00331 -0.00342 -0.02821 0.02686 40 4XX 0.00488 -0.00730 -0.00114 0.00468 -0.00496 41 4YY -0.00068 -0.00066 0.00007 -0.00062 0.00076 42 4ZZ -0.00140 -0.00084 -0.00008 -0.00135 0.00140 43 4XY -0.00412 -0.00285 0.00111 -0.00090 0.00273 44 4XZ 0.00257 0.00642 -0.00095 -0.00056 -0.00399 45 4YZ -0.00795 0.00210 -0.00051 -0.00335 0.00517 46 4 C 1S 0.10624 -0.06310 0.00400 0.04849 -0.06552 47 2S -0.20695 0.12603 -0.00652 -0.09853 0.13414 48 2PX -0.01158 -0.01280 0.00191 0.00081 0.01189 49 2PY -0.05074 -0.07623 -0.00060 0.06218 -0.08463 50 2PZ 0.00457 -0.05688 -0.00505 0.01327 -0.01740 51 3S -0.14962 0.07285 -0.00992 -0.07482 0.09824 52 3PX -0.00587 0.00393 0.00029 -0.00551 0.00890 53 3PY -0.00539 -0.02419 -0.00029 0.01620 -0.03213 54 3PZ -0.00675 0.00813 0.00102 -0.01109 0.01447 55 4XX 0.00960 -0.00421 0.00026 0.00311 -0.00407 56 4YY -0.00497 -0.00622 0.00001 0.00453 -0.00598 57 4ZZ 0.00307 0.00540 0.00065 -0.00167 0.00266 58 4XY 0.00112 0.00055 0.00029 0.00066 -0.00208 59 4XZ -0.00307 0.00449 -0.00056 -0.00307 0.00270 60 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 61 5 H 1S -0.06029 -0.03698 -0.00391 0.04632 -0.06520 62 2S -0.01165 -0.00208 -0.00250 0.01544 -0.01999 63 6 H 1S -0.06029 0.03698 -0.00390 -0.04631 0.06521 64 2S -0.01165 0.00209 -0.00250 -0.01544 0.01999 65 7 C 1S 0.00173 0.01290 -0.06744 0.08886 0.04450 66 2S -0.00363 -0.02430 0.13627 -0.18364 -0.09027 67 2PX -0.00412 0.01292 -0.08223 -0.01905 -0.01223 68 2PY 0.00113 -0.01632 -0.14873 -0.12287 -0.06109 69 2PZ -0.00958 -0.00039 -0.09435 0.01956 -0.00107 70 3S -0.00389 -0.03255 0.12088 -0.17245 -0.10088 71 3PX -0.00273 0.00415 -0.02111 0.01074 -0.00591 72 3PY -0.00055 0.00231 -0.02742 -0.02809 -0.01116 73 3PZ -0.00227 -0.00541 -0.02662 0.01790 -0.00352 74 4XX 0.00085 0.00050 -0.01165 0.00358 0.00221 75 4YY -0.00005 0.00106 0.00676 0.00672 0.00336 76 4ZZ -0.00072 0.00001 -0.00618 -0.00038 -0.00093 77 4XY -0.00031 0.00114 -0.00834 -0.00292 -0.00202 78 4XZ 0.00024 0.00031 -0.00654 -0.00769 -0.00379 79 4YZ -0.00009 0.00037 -0.00738 0.00401 0.00078 80 8 H 1S 0.00349 -0.01587 0.05608 -0.11166 -0.04900 81 2S 0.00438 -0.00904 0.01647 -0.04739 -0.01824 82 9 C 1S 0.00173 -0.01292 -0.06743 -0.08887 -0.04450 83 2S -0.00363 0.02433 0.13624 0.18365 0.09028 84 2PX -0.00413 -0.01291 -0.08224 0.01905 0.01223 85 2PY -0.00113 -0.01631 0.14875 -0.12285 -0.06108 86 2PZ -0.00958 0.00039 -0.09434 -0.01958 0.00105 87 3S -0.00388 0.03257 0.12086 0.17246 0.10089 88 3PX -0.00273 -0.00415 -0.02111 -0.01074 0.00591 89 3PY 0.00055 0.00231 0.02742 -0.02808 -0.01116 90 3PZ -0.00227 0.00541 -0.02662 -0.01791 0.00352 91 4XX 0.00085 -0.00051 -0.01165 -0.00359 -0.00221 92 4YY -0.00005 -0.00106 0.00676 -0.00672 -0.00336 93 4ZZ -0.00072 -0.00001 -0.00618 0.00038 0.00093 94 4XY 0.00031 0.00114 0.00834 -0.00292 -0.00201 95 4XZ 0.00024 -0.00031 -0.00654 0.00769 0.00379 96 4YZ 0.00009 0.00037 0.00738 0.00401 0.00078 97 10 H 1S 0.00349 0.01587 0.05607 0.11166 0.04900 98 2S 0.00438 0.00904 0.01647 0.04739 0.01824 99 11 H 1S -0.00368 0.07761 0.00070 -0.01221 0.01479 100 2S -0.00328 0.01835 -0.00130 -0.00154 0.00672 101 12 H 1S -0.00368 -0.07761 0.00070 0.01219 -0.01480 102 2S -0.00328 -0.01834 -0.00130 0.00153 -0.00673 103 13 C 1S -0.11055 -0.06889 0.01226 -0.03328 0.09306 104 2S 0.21313 0.13378 -0.02382 0.06869 -0.18817 105 2PX -0.01340 0.02894 0.01597 -0.00116 0.01619 106 2PY 0.03717 -0.06702 -0.00486 -0.03400 0.09442 107 2PZ -0.01862 0.03268 -0.00231 -0.01852 0.01664 108 3S 0.18638 0.10957 -0.02840 0.05863 -0.18506 109 3PX -0.00303 0.00106 0.00733 -0.00236 0.00800 110 3PY 0.00610 -0.01619 0.00043 -0.01291 0.03922 111 3PZ -0.00680 0.00447 -0.00204 -0.00840 0.01285 112 4XX -0.00239 0.00240 0.00072 0.00102 -0.00229 113 4YY 0.00371 -0.00769 -0.00059 -0.00374 0.01033 114 4ZZ -0.00301 0.00347 0.00014 0.00022 -0.00214 115 4XY 0.00093 -0.00241 -0.00011 0.00031 -0.00186 116 4XZ -0.00305 0.00336 0.00019 -0.00216 0.00333 117 4YZ 0.00125 -0.00256 -0.00009 0.00180 -0.00215 118 14 H 1S 0.07127 0.04460 -0.00442 0.04056 -0.09033 119 2S 0.01671 0.01068 0.00244 0.01912 -0.03186 120 15 H 1S 0.06862 0.04510 -0.01416 0.02882 -0.08872 121 2S 0.01635 0.00859 -0.00340 0.01106 -0.03292 122 16 C 1S -0.11054 0.06890 0.01226 0.03327 -0.09306 123 2S 0.21311 -0.13380 -0.02383 -0.06867 0.18818 124 2PX -0.01341 -0.02895 0.01597 0.00114 -0.01619 125 2PY -0.03718 -0.06702 0.00485 -0.03402 0.09441 126 2PZ -0.01863 -0.03268 -0.00232 0.01851 -0.01664 127 3S 0.18637 -0.10959 -0.02841 -0.05861 0.18507 128 3PX -0.00303 -0.00106 0.00733 0.00235 -0.00800 129 3PY -0.00610 -0.01619 -0.00043 -0.01292 0.03921 130 3PZ -0.00681 -0.00447 -0.00204 0.00840 -0.01285 131 4XX -0.00239 -0.00240 0.00072 -0.00102 0.00229 132 4YY 0.00372 0.00769 -0.00059 0.00374 -0.01033 133 4ZZ -0.00301 -0.00347 0.00014 -0.00023 0.00214 134 4XY -0.00093 -0.00241 0.00011 0.00031 -0.00186 135 4XZ -0.00305 -0.00336 0.00019 0.00215 -0.00334 136 4YZ -0.00125 -0.00256 0.00009 0.00180 -0.00215 137 17 H 1S 0.07127 -0.04460 -0.00442 -0.04055 0.09033 138 2S 0.01671 -0.01068 0.00244 -0.01912 0.03186 139 18 H 1S 0.06861 -0.04510 -0.01416 -0.02882 0.08872 140 2S 0.01635 -0.00859 -0.00340 -0.01105 0.03293 141 19 O 1S -0.00040 -0.00740 0.06977 -0.02371 -0.01376 142 2S 0.00086 0.01624 -0.16286 0.05603 0.03044 143 2PX 0.01219 0.01776 0.10119 0.18316 0.10628 144 2PY -0.00340 -0.00706 -0.08531 -0.05088 -0.02929 145 2PZ 0.00148 0.00513 0.04049 0.12336 0.06131 146 3S 0.00176 0.02375 -0.21440 0.06879 0.04988 147 3PX 0.00513 0.00621 0.04071 0.08577 0.04682 148 3PY -0.00171 -0.00426 -0.04646 -0.02030 -0.01401 149 3PZ -0.00045 0.00186 0.01496 0.06019 0.02601 150 4XX -0.00036 -0.00108 0.00066 -0.00274 -0.00226 151 4YY 0.00037 0.00002 0.00964 0.00355 0.00124 152 4ZZ -0.00016 -0.00088 -0.00013 -0.00464 -0.00290 153 4XY -0.00100 -0.00056 -0.00459 -0.00760 -0.00412 154 4XZ 0.00018 -0.00028 0.00005 -0.00575 -0.00241 155 4YZ -0.00006 -0.00012 0.00057 -0.00443 -0.00204 156 20 O 1S -0.00040 0.00740 0.06976 0.02372 0.01376 157 2S 0.00086 -0.01624 -0.16285 -0.05605 -0.03045 158 2PX 0.01219 -0.01778 0.10121 -0.18315 -0.10627 159 2PY 0.00340 -0.00707 0.08531 -0.05086 -0.02928 160 2PZ 0.00148 -0.00515 0.04051 -0.12336 -0.06132 161 3S 0.00176 -0.02375 -0.21439 -0.06882 -0.04989 162 3PX 0.00513 -0.00622 0.04072 -0.08577 -0.04682 163 3PY 0.00170 -0.00426 0.04646 -0.02029 -0.01400 164 3PZ -0.00045 -0.00187 0.01497 -0.06019 -0.02602 165 4XX -0.00036 0.00108 0.00066 0.00274 0.00226 166 4YY 0.00037 -0.00002 0.00964 -0.00355 -0.00124 167 4ZZ -0.00016 0.00088 -0.00013 0.00464 0.00290 168 4XY 0.00100 -0.00056 0.00459 -0.00759 -0.00412 169 4XZ 0.00018 0.00028 0.00005 0.00575 0.00241 170 4YZ 0.00006 -0.00012 -0.00057 -0.00443 -0.00204 171 21 C 1S -0.00900 0.00001 -0.12549 -0.00001 0.00000 172 2S 0.01867 -0.00002 0.26473 0.00002 0.00001 173 2PX 0.00190 0.00000 0.08972 0.00001 0.00000 174 2PY 0.00000 0.02033 -0.00001 0.19101 0.10793 175 2PZ -0.00114 0.00000 0.02932 0.00001 0.00000 176 3S 0.01546 -0.00001 0.24903 0.00002 0.00001 177 3PX 0.00179 0.00000 0.03687 0.00000 0.00000 178 3PY 0.00000 0.00352 0.00000 0.05004 0.02919 179 3PZ -0.00125 0.00000 0.00545 0.00000 0.00000 180 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 181 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 182 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 183 4XY 0.00000 -0.00231 0.00000 -0.01684 -0.00935 184 4XZ 0.00006 0.00000 -0.00308 0.00000 0.00000 185 4YZ 0.00000 -0.00097 0.00000 -0.00346 -0.00232 186 22 H 1S 0.00636 -0.00001 0.11737 0.00001 0.00000 187 2S 0.00074 0.00000 0.03372 0.00000 0.00000 188 23 H 1S 0.00563 -0.00001 0.11789 0.00001 0.00000 189 2S 0.00069 0.00000 0.03918 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05845 -0.01090 0.00235 0.00660 -0.06596 2 2S -0.11866 0.02267 -0.00933 -0.01362 0.13624 3 2PX -0.03662 0.02237 0.04198 -0.07603 0.03238 4 2PY 0.13440 -0.00830 0.00189 -0.11882 0.07722 5 2PZ -0.11860 0.05576 0.02878 -0.16566 0.08021 6 3S -0.10308 0.02504 0.00651 -0.02696 0.13748 7 3PX -0.01229 0.00563 0.02136 -0.02401 0.01681 8 3PY 0.03056 -0.00052 -0.00086 -0.03598 0.02319 9 3PZ -0.03833 0.01641 0.00091 -0.05351 0.04403 10 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 13 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00428 14 4XZ -0.00165 0.00084 -0.00177 -0.00235 0.00539 15 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 16 2 C 1S -0.10191 0.01258 0.00927 0.00853 0.05985 17 2S 0.20613 -0.02571 -0.01813 -0.01988 -0.12489 18 2PX 0.00490 0.01668 0.03679 -0.02442 -0.01423 19 2PY 0.07417 0.02937 0.01535 -0.20213 -0.11460 20 2PZ -0.00522 -0.01584 -0.02813 0.00684 0.07699 21 3S 0.19023 -0.02821 -0.02649 -0.02166 -0.13288 22 3PX 0.00391 0.01203 0.01483 -0.00524 -0.00405 23 3PY 0.03168 0.01518 0.01011 -0.08185 -0.04979 24 3PZ -0.01128 -0.00518 -0.00890 -0.00107 0.04249 25 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 26 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 27 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 28 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 29 4XZ -0.00022 -0.00117 -0.00056 -0.00175 0.00372 30 4YZ 0.00058 0.00018 0.00157 -0.00197 -0.00131 31 3 C 1S -0.10190 0.01259 0.00927 0.00853 -0.05985 32 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 33 2PX 0.00489 0.01667 0.03679 -0.02441 0.01421 34 2PY -0.07417 -0.02936 -0.01535 0.20213 -0.11461 35 2PZ -0.00523 -0.01583 -0.02812 0.00684 -0.07698 36 3S 0.19023 -0.02821 -0.02649 -0.02166 0.13288 37 3PX 0.00390 0.01203 0.01483 -0.00523 0.00404 38 3PY -0.03168 -0.01517 -0.01011 0.08184 -0.04979 39 3PZ -0.01128 -0.00517 -0.00890 -0.00107 -0.04248 40 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 41 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 42 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 43 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 44 4XZ -0.00022 -0.00117 -0.00056 -0.00175 -0.00372 45 4YZ -0.00058 -0.00018 -0.00157 0.00197 -0.00131 46 4 C 1S 0.05845 -0.01090 0.00234 0.00660 0.06596 47 2S -0.11866 0.02268 -0.00931 -0.01362 -0.13624 48 2PX -0.03663 0.02237 0.04198 -0.07602 -0.03237 49 2PY -0.13439 0.00829 -0.00190 0.11883 0.07721 50 2PZ -0.11861 0.05576 0.02879 -0.16566 -0.08020 51 3S -0.10307 0.02504 0.00652 -0.02696 -0.13748 52 3PX -0.01229 0.00563 0.02136 -0.02401 -0.01681 53 3PY -0.03056 0.00052 0.00086 0.03599 0.02319 54 3PZ -0.03833 0.01641 0.00092 -0.05351 -0.04403 55 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 56 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 57 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 58 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 59 4XZ -0.00165 0.00084 -0.00177 -0.00235 -0.00539 60 4YZ 0.00623 -0.00037 -0.00056 -0.00215 0.01050 61 5 H 1S -0.06479 0.03301 0.01755 -0.11824 0.12807 62 2S -0.02650 0.02056 0.01785 -0.07923 0.07733 63 6 H 1S -0.06479 0.03302 0.01756 -0.11824 -0.12807 64 2S -0.02650 0.02056 0.01785 -0.07923 -0.07733 65 7 C 1S 0.00882 -0.00678 -0.00869 -0.00119 0.00726 66 2S -0.01988 0.01227 0.01790 0.00210 -0.01256 67 2PX -0.02566 -0.05775 -0.10461 -0.03583 0.06159 68 2PY 0.04657 0.21742 -0.01420 0.03979 -0.01433 69 2PZ 0.00648 -0.13483 0.04025 -0.00951 0.05796 70 3S -0.00695 0.03719 0.02142 0.00965 -0.02717 71 3PX -0.00770 -0.01421 -0.04871 -0.01172 0.01897 72 3PY 0.01443 0.06585 -0.00112 0.01151 -0.00622 73 3PZ 0.00647 -0.04205 0.02315 -0.00170 0.00901 74 4XX 0.00114 -0.00186 -0.01051 -0.00124 0.00206 75 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 76 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 77 4XY 0.00099 0.00714 0.00139 0.00409 0.00666 78 4XZ -0.00105 -0.00106 0.00002 -0.00121 0.00358 79 4YZ 0.00077 0.00165 -0.00161 -0.00003 0.00633 80 8 H 1S 0.00732 0.12868 0.00788 0.01869 -0.05127 81 2S 0.00509 0.08380 0.00862 0.00894 -0.04019 82 9 C 1S 0.00880 -0.00677 -0.00869 -0.00118 -0.00727 83 2S -0.01983 0.01227 0.01790 0.00210 0.01257 84 2PX -0.02565 -0.05775 -0.10461 -0.03584 -0.06159 85 2PY -0.04660 -0.21742 0.01419 -0.03979 -0.01432 86 2PZ 0.00647 -0.13484 0.04025 -0.00951 -0.05798 87 3S -0.00691 0.03720 0.02141 0.00964 0.02718 88 3PX -0.00770 -0.01421 -0.04871 -0.01172 -0.01897 89 3PY -0.01444 -0.06584 0.00111 -0.01151 -0.00623 90 3PZ 0.00647 -0.04205 0.02314 -0.00170 -0.00902 91 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00206 92 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 93 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 94 4XY -0.00099 -0.00713 -0.00139 -0.00408 0.00666 95 4XZ -0.00105 -0.00106 0.00002 -0.00121 -0.00358 96 4YZ -0.00077 -0.00165 0.00161 0.00003 0.00633 97 10 H 1S 0.00735 0.12868 0.00788 0.01869 0.05129 98 2S 0.00510 0.08380 0.00862 0.00894 0.04020 99 11 H 1S 0.11594 0.00613 0.00307 -0.11394 0.12718 100 2S 0.05033 0.00713 0.00334 -0.06907 0.07882 101 12 H 1S 0.11594 0.00614 0.00307 -0.11394 -0.12717 102 2S 0.05033 0.00714 0.00334 -0.06907 -0.07882 103 13 C 1S 0.04070 -0.00055 -0.00047 0.00253 0.04567 104 2S -0.08231 0.00016 0.00106 -0.00467 -0.09251 105 2PX 0.08041 0.00160 0.02412 0.06516 0.09589 106 2PY -0.07815 -0.00869 -0.00006 0.09212 0.03428 107 2PZ 0.07204 -0.04597 -0.05559 0.09589 0.05654 108 3S -0.08200 0.00458 0.00442 -0.01096 -0.12495 109 3PX 0.02709 0.00453 0.01236 0.02439 0.04122 110 3PY -0.02369 -0.00287 -0.00032 0.03840 0.01621 111 3PZ 0.02413 -0.01340 -0.02144 0.03972 0.02436 112 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00162 113 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 114 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 115 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00844 116 4XZ 0.00679 -0.00193 -0.00111 0.00538 0.00582 117 4YZ -0.00369 0.00018 0.00057 0.00210 -0.00562 118 14 H 1S -0.04273 0.02717 0.03107 -0.06038 -0.06687 119 2S -0.02045 0.02295 0.02213 -0.03980 -0.03628 120 15 H 1S -0.04629 -0.00434 -0.01779 -0.03888 -0.08954 121 2S -0.02120 -0.00130 -0.01085 -0.02752 -0.05310 122 16 C 1S 0.04070 -0.00054 -0.00047 0.00253 -0.04567 123 2S -0.08231 0.00015 0.00105 -0.00467 0.09251 124 2PX 0.08042 0.00161 0.02412 0.06515 -0.09593 125 2PY 0.07815 0.00868 0.00006 -0.09212 0.03430 126 2PZ 0.07205 -0.04597 -0.05559 0.09588 -0.05651 127 3S -0.08200 0.00457 0.00441 -0.01096 0.12495 128 3PX 0.02709 0.00453 0.01236 0.02439 -0.04123 129 3PY 0.02369 0.00287 0.00031 -0.03840 0.01622 130 3PZ 0.02413 -0.01339 -0.02144 0.03972 -0.02435 131 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00161 132 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 133 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 134 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 135 4XZ 0.00679 -0.00193 -0.00111 0.00537 -0.00582 136 4YZ 0.00369 -0.00018 -0.00057 -0.00210 -0.00562 137 17 H 1S -0.04273 0.02717 0.03107 -0.06039 0.06686 138 2S -0.02046 0.02294 0.02213 -0.03980 0.03627 139 18 H 1S -0.04628 -0.00435 -0.01779 -0.03887 0.08956 140 2S -0.02120 -0.00131 -0.01086 -0.02752 0.05311 141 19 O 1S -0.00714 -0.03099 -0.01201 -0.01354 -0.00506 142 2S 0.01760 0.07135 0.02255 0.03028 0.01043 143 2PX 0.00054 0.02472 -0.07653 -0.00502 -0.09816 144 2PY 0.02707 0.20563 0.02751 0.06724 0.01475 145 2PZ 0.01273 -0.03920 0.21116 0.02038 -0.04798 146 3S 0.01961 0.10268 0.05787 0.05109 0.02823 147 3PX 0.00320 0.02180 -0.04777 0.00031 -0.05227 148 3PY 0.01600 0.12145 0.01152 0.03847 0.00481 149 3PZ 0.00772 -0.01899 0.11916 0.01124 -0.02384 150 4XX 0.00184 0.00787 0.00095 0.00238 -0.00099 151 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 152 4ZZ 0.00041 0.00773 -0.00410 0.00093 -0.00028 153 4XY -0.00171 -0.00926 0.00574 -0.00109 0.00433 154 4XZ 0.00005 0.00311 0.00350 0.00141 0.00056 155 4YZ -0.00200 -0.00441 -0.01510 -0.00349 0.00187 156 20 O 1S -0.00714 -0.03099 -0.01201 -0.01354 0.00506 157 2S 0.01759 0.07135 0.02255 0.03028 -0.01042 158 2PX 0.00049 0.02473 -0.07655 -0.00501 0.09816 159 2PY -0.02709 -0.20563 -0.02753 -0.06724 0.01472 160 2PZ 0.01269 -0.03921 0.21116 0.02039 0.04800 161 3S 0.01960 0.10268 0.05788 0.05109 -0.02821 162 3PX 0.00317 0.02180 -0.04778 0.00032 0.05226 163 3PY -0.01600 -0.12146 -0.01153 -0.03848 0.00479 164 3PZ 0.00770 -0.01900 0.11916 0.01125 0.02385 165 4XX 0.00185 0.00787 0.00095 0.00238 0.00099 166 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 167 4ZZ 0.00042 0.00773 -0.00410 0.00093 0.00028 168 4XY 0.00171 0.00926 -0.00574 0.00109 0.00433 169 4XZ 0.00006 0.00312 0.00350 0.00141 -0.00055 170 4YZ 0.00200 0.00441 0.01510 0.00349 0.00187 171 21 C 1S -0.00169 -0.00800 0.00615 0.00293 0.00000 172 2S 0.00472 0.01626 -0.01168 -0.00568 0.00000 173 2PX 0.01516 0.20376 -0.11765 0.04152 0.00000 174 2PY 0.00003 0.00000 0.00000 -0.00001 -0.09020 175 2PZ 0.01694 0.04306 0.34135 0.05985 0.00003 176 3S 0.00453 0.03589 -0.02015 -0.00546 0.00000 177 3PX 0.00585 0.06428 -0.04601 0.01731 0.00000 178 3PY 0.00001 0.00000 0.00000 0.00000 -0.03621 179 3PZ 0.00686 0.01506 0.14604 0.02873 0.00001 180 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 181 4YY 0.00064 -0.00082 0.00162 0.00071 0.00000 182 4ZZ 0.00033 0.00857 0.00265 0.00255 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 184 4XZ -0.00154 -0.01017 0.00345 -0.00243 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 186 22 H 1S 0.00258 0.07564 -0.15171 -0.00260 -0.00001 187 2S 0.00192 0.05463 -0.09214 0.00220 -0.00001 188 23 H 1S 0.00990 0.05254 0.14691 0.03195 0.00001 189 2S 0.00325 0.03539 0.09048 0.01696 0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.00264 0.02760 0.00239 -0.00474 0.00868 2 2S 0.00833 -0.05880 -0.00484 0.00976 -0.02299 3 2PX 0.02553 -0.02540 0.03925 -0.00432 0.08807 4 2PY -0.06126 -0.03366 -0.00964 0.19371 0.01383 5 2PZ 0.00837 -0.04836 -0.01799 -0.17667 0.17988 6 3S 0.00204 -0.06823 -0.00680 0.01263 -0.02900 7 3PX 0.01168 -0.00264 0.02087 0.00358 0.02637 8 3PY -0.01739 -0.01952 -0.00209 0.07022 0.03522 9 3PZ 0.00442 -0.01266 -0.00707 -0.06670 0.03025 10 4XX -0.00169 0.00125 -0.00048 -0.00201 0.00013 11 4YY 0.00107 0.00304 -0.00031 -0.00312 0.00826 12 4ZZ 0.00047 -0.00162 0.00092 0.00348 -0.00319 13 4XY -0.00028 -0.00283 -0.00068 -0.00043 0.00635 14 4XZ -0.00142 -0.00227 -0.00273 -0.00258 -0.00098 15 4YZ 0.00131 -0.00533 0.00071 -0.00129 0.01036 16 2 C 1S -0.00338 -0.02705 0.00008 0.00108 0.02666 17 2S 0.00573 0.05463 -0.00165 -0.00168 -0.06290 18 2PX 0.02755 -0.02379 0.05384 0.14844 0.07353 19 2PY -0.02374 0.03900 -0.01061 -0.03116 0.26785 20 2PZ -0.07848 -0.01319 -0.02384 0.23026 -0.06605 21 3S 0.01474 0.07822 0.00698 -0.01374 -0.08740 22 3PX 0.01388 -0.00671 0.02309 0.05359 0.02931 23 3PY -0.01521 0.00840 -0.01335 -0.00547 0.07494 24 3PZ -0.03216 0.00702 -0.01204 0.07457 -0.03259 25 4XX -0.00548 -0.00123 -0.00108 -0.00397 -0.00213 26 4YY 0.00119 0.00413 0.00074 -0.00235 0.01220 27 4ZZ 0.00333 -0.00633 0.00121 0.00492 -0.00201 28 4XY -0.00146 0.00120 -0.00204 -0.00381 -0.00061 29 4XZ 0.00088 0.00060 0.00109 -0.00210 -0.00072 30 4YZ 0.00202 -0.00009 0.00107 -0.00380 0.00285 31 3 C 1S -0.00338 0.02705 0.00008 0.00108 -0.02666 32 2S 0.00575 -0.05463 -0.00165 -0.00167 0.06291 33 2PX 0.02757 0.02379 0.05385 0.14843 -0.07351 34 2PY 0.02372 0.03899 0.01059 0.03115 0.26786 35 2PZ -0.07849 0.01322 -0.02384 0.23028 0.06603 36 3S 0.01475 -0.07822 0.00698 -0.01372 0.08740 37 3PX 0.01388 0.00671 0.02309 0.05358 -0.02931 38 3PY 0.01521 0.00839 0.01334 0.00547 0.07494 39 3PZ -0.03217 -0.00701 -0.01205 0.07458 0.03259 40 4XX -0.00549 0.00124 -0.00108 -0.00396 0.00213 41 4YY 0.00120 -0.00413 0.00074 -0.00235 -0.01220 42 4ZZ 0.00333 0.00633 0.00121 0.00492 0.00201 43 4XY 0.00146 0.00120 0.00204 0.00381 -0.00061 44 4XZ 0.00088 -0.00060 0.00109 -0.00210 0.00072 45 4YZ -0.00202 -0.00009 -0.00107 0.00380 0.00285 46 4 C 1S -0.00263 -0.02760 0.00239 -0.00474 -0.00868 47 2S 0.00832 0.05880 -0.00484 0.00976 0.02298 48 2PX 0.02553 0.02539 0.03925 -0.00435 -0.08807 49 2PY 0.06127 -0.03370 0.00964 -0.19370 0.01384 50 2PZ 0.00836 0.04835 -0.01799 -0.17669 -0.17986 51 3S 0.00203 0.06823 -0.00679 0.01262 0.02900 52 3PX 0.01168 0.00263 0.02087 0.00357 -0.02637 53 3PY 0.01739 -0.01953 0.00209 -0.07022 0.03522 54 3PZ 0.00441 0.01266 -0.00707 -0.06670 -0.03024 55 4XX -0.00169 -0.00125 -0.00048 -0.00201 -0.00013 56 4YY 0.00107 -0.00304 -0.00031 -0.00312 -0.00826 57 4ZZ 0.00047 0.00162 0.00092 0.00348 0.00319 58 4XY 0.00028 -0.00283 0.00068 0.00043 0.00635 59 4XZ -0.00142 0.00227 -0.00273 -0.00258 0.00098 60 4YZ -0.00131 -0.00533 -0.00071 0.00129 0.01036 61 5 H 1S -0.00455 -0.06595 -0.00441 -0.02099 0.10617 62 2S -0.00666 -0.04509 -0.00461 -0.02018 0.10361 63 6 H 1S -0.00457 0.06595 -0.00441 -0.02100 -0.10616 64 2S -0.00667 0.04509 -0.00461 -0.02019 -0.10360 65 7 C 1S 0.01975 0.03907 -0.00119 0.00036 0.01173 66 2S -0.04490 -0.07672 0.00592 -0.00409 -0.01812 67 2PX -0.06121 0.11933 0.07449 -0.03509 -0.00407 68 2PY -0.00031 -0.06447 0.00052 -0.01627 -0.00906 69 2PZ -0.05038 0.19267 0.20311 -0.02440 0.02228 70 3S -0.05323 -0.13102 0.00421 0.00473 -0.08514 71 3PX -0.02734 0.03240 0.01625 -0.01110 -0.00798 72 3PY -0.00924 0.00142 0.00218 -0.00685 0.02887 73 3PZ -0.01711 0.05473 0.07789 -0.00589 0.00030 74 4XX 0.00564 0.00750 0.00365 -0.00229 -0.00063 75 4YY -0.00143 -0.00156 -0.00209 0.00056 0.00203 76 4ZZ 0.00053 -0.00159 -0.00341 0.00105 0.00098 77 4XY -0.00290 0.01267 0.00595 0.00017 -0.00031 78 4XZ -0.00216 0.00508 0.00267 -0.00240 -0.00030 79 4YZ -0.00247 0.02116 0.00408 -0.00022 0.00355 80 8 H 1S 0.01762 -0.17740 -0.09701 0.00889 -0.02031 81 2S 0.02825 -0.13970 -0.07206 0.00583 -0.01264 82 9 C 1S 0.01974 -0.03907 -0.00120 0.00036 -0.01173 83 2S -0.04488 0.07672 0.00593 -0.00409 0.01812 84 2PX -0.06123 -0.11934 0.07447 -0.03508 0.00409 85 2PY 0.00029 -0.06445 -0.00054 0.01627 -0.00910 86 2PZ -0.05042 -0.19270 0.20306 -0.02439 -0.02228 87 3S -0.05319 0.13103 0.00423 0.00472 0.08513 88 3PX -0.02734 -0.03240 0.01624 -0.01110 0.00799 89 3PY 0.00925 0.00143 -0.00219 0.00684 0.02886 90 3PZ -0.01711 -0.05473 0.07787 -0.00588 -0.00030 91 4XX 0.00564 -0.00750 0.00365 -0.00229 0.00063 92 4YY -0.00143 0.00156 -0.00209 0.00056 -0.00204 93 4ZZ 0.00053 0.00159 -0.00341 0.00105 -0.00098 94 4XY 0.00290 0.01268 -0.00595 -0.00017 -0.00031 95 4XZ -0.00216 -0.00508 0.00267 -0.00240 0.00031 96 4YZ 0.00248 0.02117 -0.00408 0.00022 0.00355 97 10 H 1S 0.01765 0.17741 -0.09697 0.00888 0.02032 98 2S 0.02828 0.13971 -0.07202 0.00582 0.01265 99 11 H 1S -0.00525 -0.04743 -0.00170 -0.01723 -0.14877 100 2S -0.00397 -0.03228 0.00269 -0.01648 -0.15130 101 12 H 1S -0.00527 0.04744 -0.00171 -0.01722 0.14877 102 2S -0.00399 0.03229 0.00269 -0.01648 0.15129 103 13 C 1S 0.00079 -0.00722 -0.00408 0.00367 -0.00875 104 2S -0.00133 0.01264 0.00953 -0.00881 0.01490 105 2PX 0.20971 -0.00655 0.09192 -0.11208 0.02584 106 2PY -0.00036 -0.00189 0.02190 0.13297 0.01532 107 2PZ -0.13919 -0.05267 -0.10837 -0.16391 0.14478 108 3S -0.00480 0.02627 0.00948 -0.02053 0.06317 109 3PX 0.09157 0.00716 0.03531 -0.04793 0.00821 110 3PY 0.00054 0.00938 0.00667 0.06657 0.03969 111 3PZ -0.06147 -0.01886 -0.05196 -0.07195 0.06738 112 4XX -0.00866 -0.00046 -0.00514 -0.00223 0.00290 113 4YY -0.00004 -0.00202 0.00104 0.00154 -0.00510 114 4ZZ 0.00720 0.00099 0.00403 0.00299 0.00019 115 4XY -0.00157 0.00105 -0.00049 0.00198 0.00143 116 4XZ 0.00239 -0.00244 0.00065 -0.00408 0.00623 117 4YZ 0.00201 0.00437 0.00163 0.00189 -0.00696 118 14 H 1S 0.09803 0.04061 0.06514 0.05051 -0.07714 119 2S 0.07762 0.03793 0.04256 0.04870 -0.06554 120 15 H 1S -0.13167 0.00338 -0.06574 0.00963 0.01168 121 2S -0.09847 0.00533 -0.05391 0.01198 0.00671 122 16 C 1S 0.00078 0.00722 -0.00408 0.00367 0.00875 123 2S -0.00132 -0.01265 0.00954 -0.00881 -0.01489 124 2PX 0.20969 0.00650 0.09190 -0.11208 -0.02583 125 2PY 0.00036 -0.00189 -0.02190 -0.13295 0.01531 126 2PZ -0.13920 0.05269 -0.10837 -0.16393 -0.14476 127 3S -0.00478 -0.02627 0.00949 -0.02054 -0.06317 128 3PX 0.09156 -0.00718 0.03530 -0.04793 -0.00820 129 3PY -0.00054 0.00938 -0.00667 -0.06656 0.03969 130 3PZ -0.06147 0.01887 -0.05196 -0.07196 -0.06737 131 4XX -0.00866 0.00046 -0.00514 -0.00223 -0.00291 132 4YY -0.00004 0.00202 0.00104 0.00154 0.00511 133 4ZZ 0.00720 -0.00099 0.00403 0.00299 -0.00019 134 4XY 0.00157 0.00105 0.00049 -0.00198 0.00143 135 4XZ 0.00239 0.00244 0.00065 -0.00408 -0.00623 136 4YZ -0.00201 0.00437 -0.00163 -0.00189 -0.00696 137 17 H 1S 0.09803 -0.04062 0.06514 0.05052 0.07713 138 2S 0.07762 -0.03794 0.04256 0.04871 0.06553 139 18 H 1S -0.13166 -0.00334 -0.06573 0.00962 -0.01169 140 2S -0.09847 -0.00530 -0.05391 0.01197 -0.00673 141 19 O 1S -0.01028 -0.01716 0.01852 -0.00591 -0.00589 142 2S 0.02380 0.03780 -0.04255 0.01226 0.00925 143 2PX 0.12917 -0.22469 -0.19751 0.04916 -0.02979 144 2PY -0.05488 0.03583 0.03813 0.01563 0.03583 145 2PZ 0.02746 -0.06191 -0.09756 0.02821 0.03721 146 3S 0.04575 0.08335 -0.07700 0.02610 0.03737 147 3PX 0.06854 -0.11869 -0.10832 0.02769 -0.02348 148 3PY -0.02778 0.01193 0.01584 0.01338 0.01956 149 3PZ 0.00904 -0.02661 -0.05158 0.01717 0.02470 150 4XX -0.00431 -0.00124 0.00751 -0.00015 -0.00020 151 4YY 0.00404 -0.00197 -0.00337 -0.00144 -0.00256 152 4ZZ -0.00297 -0.00340 0.00022 -0.00108 -0.00230 153 4XY -0.00539 0.00936 0.00787 -0.00225 0.00096 154 4XZ -0.00456 0.00007 0.00245 -0.00178 -0.00047 155 4YZ 0.00087 0.00241 0.00407 -0.00080 -0.00167 156 20 O 1S -0.01027 0.01716 0.01853 -0.00592 0.00590 157 2S 0.02379 -0.03780 -0.04255 0.01226 -0.00926 158 2PX 0.12921 0.22471 -0.19745 0.04914 0.02977 159 2PY 0.05489 0.03583 -0.03811 -0.01563 0.03587 160 2PZ 0.02747 0.06193 -0.09756 0.02820 -0.03722 161 3S 0.04572 -0.08335 -0.07702 0.02610 -0.03740 162 3PX 0.06856 0.11870 -0.10829 0.02769 0.02347 163 3PY 0.02778 0.01193 -0.01583 -0.01339 0.01959 164 3PZ 0.00905 0.02663 -0.05159 0.01716 -0.02471 165 4XX -0.00430 0.00124 0.00751 -0.00016 0.00020 166 4YY 0.00404 0.00197 -0.00336 -0.00144 0.00256 167 4ZZ -0.00297 0.00340 0.00022 -0.00108 0.00230 168 4XY 0.00539 0.00936 -0.00787 0.00225 0.00096 169 4XZ -0.00456 -0.00007 0.00245 -0.00178 0.00047 170 4YZ -0.00087 0.00241 -0.00407 0.00080 -0.00167 171 21 C 1S 0.01424 0.00000 -0.02213 0.00482 0.00000 172 2S -0.02957 0.00000 0.04355 -0.01006 0.00001 173 2PX -0.14654 -0.00002 0.26766 -0.01857 -0.00001 174 2PY -0.00001 -0.19256 -0.00002 0.00001 -0.03018 175 2PZ -0.16280 0.00000 0.02319 -0.04745 0.00000 176 3S -0.03605 -0.00001 0.06235 -0.01053 0.00001 177 3PX -0.05679 -0.00001 0.09988 -0.00634 -0.00001 178 3PY -0.00001 -0.08481 -0.00001 0.00000 -0.00597 179 3PZ -0.06678 0.00000 0.00882 -0.01646 0.00000 180 4XX -0.00216 0.00000 0.01172 -0.00167 0.00000 181 4YY 0.01759 0.00000 -0.02779 0.00656 0.00000 182 4ZZ -0.01538 0.00000 0.01589 -0.00455 0.00000 183 4XY 0.00000 0.00857 0.00000 0.00000 0.00155 184 4XZ 0.00031 0.00000 -0.00579 -0.00232 0.00000 185 4YZ 0.00000 0.00422 0.00000 0.00000 0.00340 186 22 H 1S -0.03427 -0.00001 0.14783 0.00072 0.00000 187 2S -0.02399 -0.00001 0.10849 0.00332 0.00000 188 23 H 1S -0.12955 0.00000 0.08180 -0.03915 0.00001 189 2S -0.09072 0.00000 0.05728 -0.03256 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 1 1 C 1S -0.01886 0.00413 -0.00775 0.00531 -0.00793 2 2S 0.04386 -0.00811 0.00949 -0.01311 0.01959 3 2PX -0.07044 -0.00822 0.01646 -0.01407 -0.12816 4 2PY -0.18931 0.11939 -0.00624 -0.00272 0.08252 5 2PZ -0.12421 0.03037 -0.05109 0.00118 0.01027 6 3S 0.06862 -0.01611 0.08490 -0.02829 0.00544 7 3PX -0.02686 -0.01341 0.00884 0.00309 -0.07368 8 3PY -0.05033 0.03669 -0.02489 -0.00254 0.02835 9 3PZ -0.04608 0.01360 -0.05041 0.00499 0.01502 10 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 11 4YY 0.00574 -0.00241 -0.00511 0.00114 -0.00060 12 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 13 4XY -0.00132 0.00129 0.00157 -0.00125 0.00261 14 4XZ -0.00520 0.00401 -0.00151 0.00003 0.00542 15 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 16 2 C 1S 0.00040 -0.00306 -0.00569 0.00693 -0.00639 17 2S -0.00151 0.00762 0.01715 -0.01697 0.01795 18 2PX 0.01288 -0.01471 0.06017 -0.02591 -0.10673 19 2PY 0.02940 -0.03152 -0.12611 0.03705 -0.02178 20 2PZ 0.03667 0.02876 -0.04281 0.03902 0.07079 21 3S -0.00560 0.00986 -0.02464 -0.02036 0.00485 22 3PX -0.01383 -0.00446 0.05211 -0.01220 -0.05844 23 3PY 0.01081 0.00059 -0.01707 0.00498 -0.00418 24 3PZ -0.01706 0.01245 -0.03427 0.03624 0.05149 25 4XX -0.00089 -0.00260 -0.00103 0.00418 -0.00645 26 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 27 4ZZ -0.00052 0.00268 0.00612 -0.00420 0.00654 28 4XY -0.00422 0.00450 -0.00171 0.00076 0.00246 29 4XZ -0.00120 -0.00003 0.00079 -0.00185 0.00081 30 4YZ -0.01047 0.00385 0.00075 -0.00121 -0.00122 31 3 C 1S 0.00040 -0.00306 0.00570 -0.00693 -0.00639 32 2S -0.00151 0.00761 -0.01715 0.01697 0.01793 33 2PX 0.01288 -0.01470 -0.06016 0.02590 -0.10671 34 2PY -0.02940 0.03148 -0.12612 0.03706 0.02176 35 2PZ 0.03667 0.02875 0.04278 -0.03899 0.07082 36 3S -0.00559 0.00985 0.02464 0.02035 0.00486 37 3PX -0.01383 -0.00445 -0.05210 0.01219 -0.05844 38 3PY -0.01081 -0.00059 -0.01706 0.00498 0.00418 39 3PZ -0.01706 0.01245 0.03425 -0.03622 0.05151 40 4XX -0.00089 -0.00260 0.00103 -0.00418 -0.00645 41 4YY 0.00270 -0.00227 0.00597 -0.00112 -0.00453 42 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 43 4XY 0.00422 -0.00450 -0.00171 0.00076 -0.00246 44 4XZ -0.00120 -0.00003 -0.00078 0.00185 0.00081 45 4YZ 0.01047 -0.00385 0.00075 -0.00121 0.00122 46 4 C 1S -0.01886 0.00414 0.00775 -0.00531 -0.00793 47 2S 0.04386 -0.00812 -0.00950 0.01312 0.01959 48 2PX -0.07042 -0.00822 -0.01643 0.01404 -0.12818 49 2PY 0.18932 -0.11940 -0.00620 -0.00275 -0.08251 50 2PZ -0.12421 0.03040 0.05110 -0.00119 0.01027 51 3S 0.06861 -0.01613 -0.08490 0.02829 0.00541 52 3PX -0.02685 -0.01341 -0.00882 -0.00311 -0.07369 53 3PY 0.05033 -0.03669 -0.02488 -0.00255 -0.02835 54 3PZ -0.04607 0.01361 0.05041 -0.00499 0.01503 55 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 56 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 57 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 58 4XY 0.00132 -0.00130 0.00157 -0.00125 -0.00261 59 4XZ -0.00520 0.00401 0.00151 -0.00003 0.00541 60 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 61 5 H 1S -0.12058 0.04951 -0.01526 -0.01176 0.01044 62 2S -0.11931 0.04875 -0.00095 -0.00445 0.01305 63 6 H 1S -0.12059 0.04952 0.01525 0.01176 0.01043 64 2S -0.11931 0.04876 0.00094 0.00445 0.01304 65 7 C 1S 0.00535 0.01143 0.01223 0.01540 -0.00448 66 2S -0.01189 -0.02437 -0.02567 -0.03479 0.01598 67 2PX 0.06322 0.11947 -0.09585 -0.08544 0.14540 68 2PY 0.11731 0.23046 -0.00449 0.02349 -0.18100 69 2PZ -0.02585 -0.04967 0.04154 -0.07335 -0.07953 70 3S -0.02483 -0.04559 -0.05275 -0.07155 0.00433 71 3PX 0.03416 0.05475 -0.06074 -0.00088 0.08094 72 3PY 0.02756 0.05934 0.01998 0.06542 -0.05892 73 3PZ -0.00509 -0.02494 0.02721 -0.00323 -0.06470 74 4XX 0.00330 0.00954 -0.00703 -0.01075 0.00084 75 4YY -0.00438 -0.00880 0.00348 0.01020 0.00548 76 4ZZ 0.00385 0.00627 0.00549 0.00160 -0.01066 77 4XY -0.00344 -0.00532 -0.00403 0.00058 0.00014 78 4XZ 0.00492 0.00892 -0.00345 -0.00606 -0.00358 79 4YZ -0.00192 -0.00362 0.00541 -0.00105 0.00793 80 8 H 1S 0.04805 0.08530 -0.01208 0.03994 -0.06526 81 2S 0.05595 0.08497 -0.00478 0.03840 -0.07198 82 9 C 1S 0.00535 0.01143 -0.01223 -0.01540 -0.00448 83 2S -0.01188 -0.02438 0.02567 0.03480 0.01598 84 2PX 0.06323 0.11949 0.09581 0.08547 0.14538 85 2PY -0.11731 -0.23045 -0.00451 0.02356 0.18100 86 2PZ -0.02586 -0.04968 -0.04152 0.07333 -0.07954 87 3S -0.02483 -0.04559 0.05275 0.07155 0.00434 88 3PX 0.03416 0.05476 0.06072 0.00089 0.08094 89 3PY -0.02755 -0.05933 0.01998 0.06544 0.05891 90 3PZ -0.00510 -0.02494 -0.02719 0.00321 -0.06469 91 4XX 0.00331 0.00954 0.00703 0.01075 0.00084 92 4YY -0.00439 -0.00880 -0.00348 -0.01020 0.00549 93 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01066 94 4XY 0.00344 0.00532 -0.00403 0.00057 -0.00014 95 4XZ 0.00492 0.00892 0.00345 0.00606 -0.00358 96 4YZ 0.00192 0.00362 0.00541 -0.00106 -0.00793 97 10 H 1S 0.04805 0.08529 0.01208 -0.03997 -0.06525 98 2S 0.05595 0.08497 0.00479 -0.03843 -0.07197 99 11 H 1S 0.02109 -0.01890 0.07141 -0.01552 -0.02342 100 2S 0.02026 -0.02647 0.07459 -0.03197 -0.02577 101 12 H 1S 0.02108 -0.01893 -0.07140 0.01551 -0.02343 102 2S 0.02026 -0.02650 -0.07457 0.03197 -0.02578 103 13 C 1S 0.01875 -0.01128 0.00689 -0.00206 -0.00178 104 2S -0.04059 0.02637 -0.00956 0.00664 0.00152 105 2PX -0.08385 0.07654 -0.16736 0.14290 0.08425 106 2PY -0.19845 0.13945 -0.00465 -0.00124 -0.06107 107 2PZ -0.12412 0.02475 0.11385 -0.10274 -0.05861 108 3S -0.07966 0.03239 -0.06563 0.00139 0.01409 109 3PX -0.05123 0.03447 -0.08259 0.05869 0.04108 110 3PY -0.08015 0.06423 -0.02461 0.00646 -0.03077 111 3PZ -0.05447 0.01565 0.03584 -0.05104 -0.02359 112 4XX 0.00294 -0.00628 0.00588 -0.00631 -0.00833 113 4YY -0.00641 0.00441 0.00262 -0.00033 -0.00195 114 4ZZ 0.00881 -0.00108 -0.00715 0.00654 0.00992 115 4XY -0.00007 -0.00016 0.00960 -0.00886 -0.00010 116 4XZ -0.00390 0.00251 -0.00326 0.00188 0.00152 117 4YZ 0.00093 0.00023 -0.00929 0.00753 0.00009 118 14 H 1S 0.09374 -0.02345 -0.10139 0.08846 0.06534 119 2S 0.09645 -0.01926 -0.09998 0.08319 0.06317 120 15 H 1S 0.05303 -0.06152 0.11862 -0.10636 -0.05194 121 2S 0.04641 -0.06013 0.11151 -0.10348 -0.05392 122 16 C 1S 0.01875 -0.01128 -0.00689 0.00206 -0.00178 123 2S -0.04059 0.02637 0.00956 -0.00664 0.00152 124 2PX -0.08384 0.07653 0.16733 -0.14287 0.08436 125 2PY 0.19846 -0.13946 -0.00469 -0.00121 0.06107 126 2PZ -0.12412 0.02477 -0.11384 0.10273 -0.05865 127 3S -0.07966 0.03240 0.06563 -0.00139 0.01410 128 3PX -0.05122 0.03446 0.08258 -0.05868 0.04114 129 3PY 0.08015 -0.06424 -0.02463 0.00648 0.03076 130 3PZ -0.05446 0.01567 -0.03584 0.05104 -0.02360 131 4XX 0.00294 -0.00628 -0.00588 0.00631 -0.00833 132 4YY -0.00641 0.00440 -0.00262 0.00033 -0.00195 133 4ZZ 0.00881 -0.00108 0.00715 -0.00654 0.00993 134 4XY 0.00007 0.00016 0.00960 -0.00886 0.00010 135 4XZ -0.00390 0.00251 0.00326 -0.00188 0.00152 136 4YZ -0.00093 -0.00023 -0.00929 0.00753 -0.00009 137 17 H 1S 0.09375 -0.02347 0.10136 -0.08843 0.06539 138 2S 0.09646 -0.01928 0.09995 -0.08317 0.06322 139 18 H 1S 0.05302 -0.06151 -0.11861 0.10635 -0.05202 140 2S 0.04640 -0.06012 -0.11150 0.10347 -0.05399 141 19 O 1S 0.02073 0.03798 -0.01956 -0.03008 -0.01776 142 2S -0.04034 -0.07512 0.03668 0.06084 0.03510 143 2PX -0.05049 -0.09537 -0.08881 0.02278 0.07139 144 2PY -0.10219 -0.19213 0.14276 0.33782 0.12037 145 2PZ -0.04936 -0.11010 0.22320 0.13254 -0.10196 146 3S -0.10029 -0.17950 0.09445 0.10699 0.08850 147 3PX -0.03132 -0.06236 -0.06563 0.01546 0.05531 148 3PY -0.06381 -0.12122 0.09048 0.22443 0.07440 149 3PZ -0.02977 -0.06855 0.14873 0.09404 -0.06638 150 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00656 151 4YY 0.00801 0.01402 -0.00757 -0.01587 -0.00857 152 4ZZ 0.00360 0.00685 -0.00646 -0.00015 0.00655 153 4XY 0.00077 0.00114 0.00274 -0.00341 0.00057 154 4XZ 0.00198 0.00374 -0.00015 -0.00069 0.00437 155 4YZ 0.00086 0.00260 -0.01084 -0.01030 0.00481 156 20 O 1S 0.02073 0.03799 0.01956 0.03007 -0.01776 157 2S -0.04034 -0.07512 -0.03668 -0.06082 0.03510 158 2PX -0.05049 -0.09536 0.08881 -0.02275 0.07142 159 2PY 0.10220 0.19217 0.14278 0.33777 -0.12043 160 2PZ -0.04936 -0.11012 -0.22317 -0.13254 -0.10197 161 3S -0.10029 -0.17951 -0.09445 -0.10694 0.08850 162 3PX -0.03132 -0.06236 0.06563 -0.01543 0.05533 163 3PY 0.06382 0.12124 0.09050 0.22440 -0.07444 164 3PZ -0.02977 -0.06855 -0.14871 -0.09404 -0.06638 165 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 166 4YY 0.00801 0.01402 0.00757 0.01586 -0.00857 167 4ZZ 0.00360 0.00685 0.00645 0.00015 0.00655 168 4XY -0.00077 -0.00114 0.00274 -0.00341 -0.00057 169 4XZ 0.00198 0.00374 0.00015 0.00069 0.00437 170 4YZ -0.00086 -0.00260 -0.01084 -0.01030 -0.00481 171 21 C 1S -0.01611 -0.02995 0.00000 0.00001 0.02288 172 2S 0.04093 0.07406 0.00000 -0.00001 -0.05582 173 2PX -0.07061 -0.12801 0.00000 0.00001 0.03508 174 2PY 0.00000 -0.00001 -0.07710 -0.13502 0.00000 175 2PZ 0.05923 0.10334 -0.00002 0.00003 0.20385 176 3S 0.04024 0.07740 0.00000 -0.00002 -0.07808 177 3PX -0.02306 -0.05228 0.00000 0.00001 0.03715 178 3PY 0.00000 0.00000 -0.00728 0.00273 -0.00001 179 3PZ 0.02010 0.02757 0.00000 0.00001 0.05910 180 4XX 0.00215 0.00364 0.00000 0.00000 -0.01381 181 4YY -0.00707 -0.01381 0.00000 0.00000 0.00258 182 4ZZ 0.00453 0.00872 0.00000 0.00000 0.01489 183 4XY 0.00000 0.00000 0.00317 0.01642 0.00000 184 4XZ 0.00715 0.01400 0.00000 0.00000 0.01268 185 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 186 22 H 1S -0.03782 -0.06858 0.00001 -0.00001 -0.09776 187 2S -0.04373 -0.07979 0.00001 -0.00001 -0.09746 188 23 H 1S 0.04900 0.09035 -0.00001 0.00002 0.12354 189 2S 0.03185 0.07219 -0.00001 0.00002 0.13817 36 37 38 39 40 O O O O O Eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S -0.00562 -0.00160 -0.00440 0.00855 0.00570 2 2S 0.01407 0.01627 0.01510 -0.00723 -0.01367 3 2PX -0.00121 -0.05411 -0.01189 0.26887 0.18919 4 2PY 0.00340 0.01736 -0.21746 -0.00213 -0.02685 5 2PZ 0.05890 -0.19801 0.01169 -0.08588 -0.03628 6 3S 0.01899 -0.08278 0.00604 -0.06366 0.02569 7 3PX -0.01691 -0.00127 -0.00420 0.17109 0.12792 8 3PY 0.00370 0.04637 -0.07766 -0.00613 -0.05780 9 3PZ 0.01862 -0.02451 0.01530 -0.04375 -0.05444 10 4XX -0.00034 -0.00214 -0.00235 -0.00031 -0.00260 11 4YY -0.00066 0.00100 0.00965 -0.00104 -0.00290 12 4ZZ 0.00205 -0.00376 -0.00974 0.00653 0.00803 13 4XY 0.00032 -0.00446 -0.00060 -0.00713 0.01348 14 4XZ 0.00394 -0.00629 -0.00529 -0.00253 -0.00678 15 4YZ 0.00522 -0.01617 -0.00470 0.00518 -0.00061 16 2 C 1S -0.00832 -0.00158 0.00140 -0.01294 -0.01334 17 2S 0.02230 -0.00062 -0.00835 0.02454 0.02676 18 2PX -0.07225 0.14641 0.06572 0.10771 0.26167 19 2PY -0.02890 0.02822 0.19003 -0.06198 -0.08046 20 2PZ -0.07306 0.21877 -0.01472 -0.07731 -0.14974 21 3S 0.00854 0.04622 0.01565 0.06981 0.05653 22 3PX -0.03473 0.05223 0.02139 0.06684 0.21434 23 3PY -0.00701 -0.02672 0.05530 -0.06266 -0.03317 24 3PZ -0.03582 0.08816 -0.01113 -0.04910 -0.11549 25 4XX -0.00404 -0.00652 -0.00653 0.00235 0.00661 26 4YY -0.00127 0.00334 0.02105 -0.00185 -0.00182 27 4ZZ 0.00331 0.00152 -0.01063 -0.00495 -0.00609 28 4XY 0.00195 -0.00372 0.00367 -0.00536 -0.00226 29 4XZ 0.00270 -0.00275 -0.00449 0.01141 0.00599 30 4YZ 0.00261 -0.00791 -0.00111 0.00085 0.00136 31 3 C 1S 0.00832 0.00157 0.00140 -0.01294 0.01335 32 2S -0.02230 0.00063 -0.00836 0.02453 -0.02680 33 2PX 0.07223 -0.14640 0.06572 0.10774 -0.26158 34 2PY -0.02891 0.02822 -0.19003 0.06198 -0.08042 35 2PZ 0.07306 -0.21877 -0.01470 -0.07732 0.14972 36 3S -0.00854 -0.04622 0.01564 0.06977 -0.05645 37 3PX 0.03472 -0.05224 0.02140 0.06687 -0.21430 38 3PY -0.00701 -0.02672 -0.05530 0.06265 -0.03309 39 3PZ 0.03582 -0.08815 -0.01112 -0.04910 0.11542 40 4XX 0.00404 0.00652 -0.00653 0.00236 -0.00660 41 4YY 0.00127 -0.00334 0.02105 -0.00185 0.00182 42 4ZZ -0.00331 -0.00152 -0.01063 -0.00495 0.00610 43 4XY 0.00194 -0.00373 -0.00367 0.00536 -0.00225 44 4XZ -0.00270 0.00275 -0.00449 0.01141 -0.00601 45 4YZ 0.00261 -0.00791 0.00111 -0.00085 0.00136 46 4 C 1S 0.00562 0.00160 -0.00440 0.00855 -0.00570 47 2S -0.01407 -0.01627 0.01510 -0.00723 0.01367 48 2PX 0.00120 0.05410 -0.01186 0.26888 -0.18950 49 2PY 0.00339 0.01735 0.21747 0.00210 -0.02688 50 2PZ -0.05890 0.19800 0.01167 -0.08589 0.03644 51 3S -0.01899 0.08278 0.00604 -0.06364 -0.02569 52 3PX 0.01690 0.00127 -0.00418 0.17110 -0.12821 53 3PY 0.00370 0.04637 0.07765 0.00612 -0.05783 54 3PZ -0.01862 0.02451 0.01529 -0.04377 0.05460 55 4XX 0.00034 0.00214 -0.00235 -0.00031 0.00260 56 4YY 0.00066 -0.00099 0.00965 -0.00104 0.00290 57 4ZZ -0.00205 0.00376 -0.00974 0.00653 -0.00803 58 4XY 0.00032 -0.00446 0.00060 0.00713 0.01347 59 4XZ -0.00394 0.00629 -0.00529 -0.00253 0.00677 60 4YZ 0.00522 -0.01617 0.00470 -0.00518 -0.00061 61 5 H 1S 0.04512 -0.12966 -0.07677 0.02526 0.02835 62 2S 0.04292 -0.16007 -0.08731 0.02213 0.04489 63 6 H 1S -0.04511 0.12966 -0.07678 0.02526 -0.02833 64 2S -0.04292 0.16006 -0.08733 0.02213 -0.04489 65 7 C 1S 0.02810 0.00910 0.00005 0.00738 -0.00323 66 2S -0.06339 -0.02180 0.00184 -0.02131 0.00203 67 2PX 0.06179 0.02464 0.05206 0.06480 -0.06615 68 2PY -0.01671 -0.00569 -0.06287 -0.02473 -0.00223 69 2PZ -0.04907 -0.01979 -0.03169 -0.02876 0.08614 70 3S -0.09263 -0.02123 0.00416 0.00225 0.02133 71 3PX 0.07203 0.04390 0.03754 0.05214 -0.05130 72 3PY 0.01199 -0.00502 -0.01515 -0.00543 0.04380 73 3PZ -0.01566 0.01211 -0.02392 -0.01898 0.05146 74 4XX 0.00885 0.00255 0.00148 0.01078 0.00788 75 4YY 0.00599 0.00210 0.00266 -0.00081 -0.00127 76 4ZZ -0.01154 -0.00354 -0.00436 -0.00764 -0.00487 77 4XY 0.01009 0.00336 -0.00113 0.00056 -0.00409 78 4XZ -0.00530 -0.00188 -0.00245 -0.00767 -0.00825 79 4YZ 0.00130 0.00022 0.00304 0.00174 0.00642 80 8 H 1S -0.03694 -0.00891 -0.02568 -0.03207 -0.05699 81 2S -0.01607 0.01067 -0.03066 -0.04244 -0.09872 82 9 C 1S -0.02810 -0.00910 0.00005 0.00738 0.00319 83 2S 0.06339 0.02180 0.00184 -0.02131 -0.00196 84 2PX -0.06181 -0.02462 0.05205 0.06480 0.06572 85 2PY -0.01674 -0.00568 0.06287 0.02473 -0.00236 86 2PZ 0.04908 0.01978 -0.03169 -0.02877 -0.08573 87 3S 0.09262 0.02123 0.00417 0.00227 -0.02112 88 3PX -0.07204 -0.04388 0.03754 0.05214 0.05098 89 3PY 0.01198 -0.00501 0.01516 0.00543 0.04367 90 3PZ 0.01567 -0.01212 -0.02391 -0.01898 -0.05119 91 4XX -0.00885 -0.00255 0.00148 0.01078 -0.00786 92 4YY -0.00599 -0.00210 0.00266 -0.00081 0.00127 93 4ZZ 0.01154 0.00354 -0.00436 -0.00764 0.00484 94 4XY 0.01009 0.00336 0.00113 -0.00056 -0.00411 95 4XZ 0.00530 0.00188 -0.00245 -0.00767 0.00825 96 4YZ 0.00130 0.00022 -0.00304 -0.00174 0.00644 97 10 H 1S 0.03695 0.00890 -0.02567 -0.03207 0.05693 98 2S 0.01609 -0.01067 -0.03065 -0.04243 0.09857 99 11 H 1S 0.01495 -0.02976 0.15642 -0.02272 0.02018 100 2S 0.01825 -0.04245 0.17273 -0.02418 0.04835 101 12 H 1S -0.01495 0.02977 0.15642 -0.02271 -0.02020 102 2S -0.01824 0.04246 0.17273 -0.02417 -0.04837 103 13 C 1S 0.00464 -0.00715 -0.00600 -0.00321 0.00761 104 2S -0.00899 0.01883 0.01693 0.00825 -0.01063 105 2PX -0.15284 0.11110 -0.03084 -0.01512 0.06437 106 2PY 0.00852 -0.01625 0.26997 -0.06317 -0.01229 107 2PZ 0.00352 0.21044 -0.02780 0.04125 -0.04989 108 3S -0.02717 0.04956 0.00458 0.01194 -0.08250 109 3PX -0.08213 0.06691 -0.02646 -0.01010 0.03323 110 3PY -0.00286 -0.00700 0.13437 -0.04400 -0.02242 111 3PZ 0.00701 0.11142 -0.02324 -0.00287 -0.01927 112 4XX 0.00659 0.00250 -0.00613 0.00782 -0.01451 113 4YY -0.00017 0.00074 0.01200 -0.00201 0.00376 114 4ZZ -0.00370 -0.00669 -0.00848 -0.00560 0.01197 115 4XY 0.00938 -0.00667 -0.00336 0.00079 -0.00419 116 4XZ -0.00403 0.00619 -0.00162 0.00110 -0.00056 117 4YZ -0.00065 -0.01335 -0.00240 0.00168 0.00092 118 14 H 1S -0.02891 -0.11872 -0.05354 -0.01890 0.06558 119 2S -0.02109 -0.12422 -0.05984 -0.04917 0.10790 120 15 H 1S 0.09801 -0.02588 -0.04329 0.04241 -0.08354 121 2S 0.09491 -0.02510 -0.04676 0.04276 -0.10272 122 16 C 1S -0.00464 0.00715 -0.00600 -0.00321 -0.00758 123 2S 0.00899 -0.01883 0.01693 0.00825 0.01057 124 2PX 0.15285 -0.11110 -0.03085 -0.01510 -0.06446 125 2PY 0.00850 -0.01626 -0.26997 0.06317 -0.01228 126 2PZ -0.00353 -0.21045 -0.02778 0.04124 0.04984 127 3S 0.02717 -0.04955 0.00458 0.01192 0.08232 128 3PX 0.08213 -0.06691 -0.02647 -0.01010 -0.03325 129 3PY -0.00287 -0.00700 -0.13436 0.04401 -0.02245 130 3PZ -0.00701 -0.11143 -0.02323 -0.00288 0.01922 131 4XX -0.00659 -0.00251 -0.00613 0.00782 0.01452 132 4YY 0.00017 -0.00073 0.01200 -0.00201 -0.00377 133 4ZZ 0.00370 0.00669 -0.00848 -0.00560 -0.01197 134 4XY 0.00938 -0.00667 0.00336 -0.00079 -0.00420 135 4XZ 0.00403 -0.00619 -0.00162 0.00110 0.00055 136 4YZ -0.00065 -0.01335 0.00240 -0.00168 0.00092 137 17 H 1S 0.02891 0.11873 -0.05355 -0.01889 -0.06558 138 2S 0.02108 0.12423 -0.05987 -0.04916 -0.10788 139 18 H 1S -0.09801 0.02586 -0.04329 0.04239 0.08359 140 2S -0.09491 0.02507 -0.04676 0.04274 0.10286 141 19 O 1S -0.01644 -0.00226 -0.00292 0.00339 0.00913 142 2S 0.03497 0.00673 0.00601 -0.00398 -0.02173 143 2PX 0.15355 0.06807 0.05099 0.14022 0.09576 144 2PY 0.22689 0.06408 0.03335 0.02714 0.02449 145 2PZ -0.26605 -0.10488 -0.05284 -0.18926 -0.11246 146 3S 0.05340 -0.00878 0.01072 -0.03364 -0.05329 147 3PX 0.11544 0.05277 0.03705 0.10662 0.06941 148 3PY 0.15541 0.04739 0.02443 0.03025 0.02286 149 3PZ -0.18569 -0.07162 -0.03391 -0.12848 -0.09042 150 4XX -0.00406 -0.00093 -0.00257 -0.00356 0.00381 151 4YY -0.01147 -0.00268 -0.00179 -0.00221 -0.00203 152 4ZZ 0.00766 0.00328 0.00291 0.00935 -0.00003 153 4XY -0.00718 -0.00338 -0.00106 -0.00469 -0.00352 154 4XZ -0.00203 -0.00108 0.00090 -0.00013 -0.00308 155 4YZ 0.00738 0.00312 0.00243 0.00626 0.00414 156 20 O 1S 0.01644 0.00226 -0.00292 0.00339 -0.00912 157 2S -0.03498 -0.00673 0.00601 -0.00398 0.02172 158 2PX -0.15359 -0.06806 0.05098 0.14020 -0.09541 159 2PY 0.22689 0.06407 -0.03336 -0.02712 0.02452 160 2PZ 0.26609 0.10487 -0.05283 -0.18923 0.11196 161 3S -0.05341 0.00878 0.01072 -0.03364 0.05325 162 3PX -0.11546 -0.05276 0.03705 0.10661 -0.06911 163 3PY 0.15541 0.04738 -0.02444 -0.03023 0.02289 164 3PZ 0.18571 0.07161 -0.03391 -0.12845 0.09001 165 4XX 0.00406 0.00093 -0.00257 -0.00356 -0.00380 166 4YY 0.01147 0.00268 -0.00179 -0.00220 0.00203 167 4ZZ -0.00766 -0.00327 0.00291 0.00935 0.00004 168 4XY -0.00718 -0.00338 0.00106 0.00469 -0.00350 169 4XZ 0.00203 0.00108 0.00090 -0.00013 0.00308 170 4YZ 0.00738 0.00312 -0.00243 -0.00626 0.00413 171 21 C 1S 0.00000 0.00000 0.00621 0.00533 -0.00001 172 2S 0.00000 0.00000 -0.01557 -0.01467 0.00004 173 2PX 0.00001 0.00000 -0.00821 -0.05049 -0.00007 174 2PY -0.10184 -0.01915 0.00000 0.00000 0.03315 175 2PZ -0.00002 0.00001 0.06962 0.11483 0.00006 176 3S 0.00001 0.00000 -0.01865 -0.01754 0.00004 177 3PX 0.00000 0.00000 0.00535 -0.01870 0.00003 178 3PY -0.00615 0.00208 0.00000 0.00000 0.04267 179 3PZ 0.00000 0.00000 0.01476 0.00288 -0.00002 180 4XX 0.00000 0.00000 -0.00654 -0.01594 -0.00002 181 4YY 0.00000 0.00000 0.00247 0.00582 0.00001 182 4ZZ 0.00000 0.00000 0.00532 0.01159 0.00001 183 4XY 0.01949 0.00618 0.00000 0.00000 0.00524 184 4XZ 0.00000 0.00000 0.00636 0.01628 0.00002 185 4YZ -0.01355 -0.00624 0.00000 0.00000 -0.00904 186 22 H 1S 0.00001 -0.00001 -0.04781 -0.11329 -0.00011 187 2S 0.00001 -0.00001 -0.05322 -0.13724 -0.00022 188 23 H 1S -0.00001 0.00001 0.04453 0.09021 0.00008 189 2S -0.00001 0.00001 0.05239 0.13789 0.00010 41 42 43 44 45 O V V V V Eigenvalues -- -0.19052 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00218 0.00427 0.00497 -0.02226 0.02043 2 2S 0.00137 -0.01118 -0.00502 0.05014 -0.04526 3 2PX 0.15113 -0.16812 0.23517 0.01648 0.20727 4 2PY -0.02635 0.03586 -0.00129 0.02030 0.01417 5 2PZ -0.07718 0.06517 -0.11311 0.04495 -0.08044 6 3S -0.00284 -0.03433 -0.02703 0.19015 -0.19029 7 3PX 0.13451 -0.22139 0.30277 0.07391 0.33364 8 3PY -0.02428 0.01855 -0.05340 0.04063 -0.07072 9 3PZ -0.07264 0.08807 -0.15218 0.11423 -0.19124 10 4XX 0.00035 -0.00747 -0.00040 -0.00270 0.00383 11 4YY 0.00005 -0.00489 0.00188 0.00452 0.00762 12 4ZZ -0.00355 0.01288 0.00099 -0.00463 -0.00878 13 4XY -0.00615 0.01705 0.01284 -0.00414 0.00698 14 4XZ 0.00249 -0.01013 0.00094 -0.00252 0.00479 15 4YZ 0.00165 -0.00152 -0.00534 -0.00837 -0.00501 16 2 C 1S -0.00528 -0.02783 -0.01042 -0.02659 0.00914 17 2S 0.01909 0.04870 0.04254 0.04839 -0.02014 18 2PX -0.04855 0.29129 0.02507 -0.03291 -0.17705 19 2PY 0.00431 -0.09085 -0.01672 0.08389 0.07812 20 2PZ 0.01283 -0.17752 0.00076 0.01121 0.12585 21 3S -0.02429 0.21203 -0.03622 0.33489 -0.05969 22 3PX -0.02148 0.37340 0.04565 -0.01896 -0.16834 23 3PY 0.02779 -0.10332 -0.00031 0.14691 0.16197 24 3PZ 0.03401 -0.21155 0.02548 0.06730 0.27873 25 4XX -0.00179 -0.00834 -0.00240 -0.00052 0.01077 26 4YY 0.00211 -0.00244 0.00417 -0.00943 -0.00295 27 4ZZ -0.00325 0.00201 -0.00511 0.00484 -0.00555 28 4XY 0.00074 0.00666 -0.00008 -0.00460 -0.00761 29 4XZ 0.01065 -0.00182 0.02051 0.00521 0.01015 30 4YZ -0.00187 -0.00214 -0.00101 0.00181 0.00536 31 3 C 1S -0.00525 -0.02784 0.01039 -0.02659 -0.00914 32 2S 0.01902 0.04873 -0.04250 0.04839 0.02014 33 2PX -0.04910 0.29134 -0.02480 -0.03292 0.17703 34 2PY -0.00448 0.09084 -0.01663 -0.08388 0.07811 35 2PZ 0.01315 -0.17753 -0.00093 0.01120 -0.12584 36 3S -0.02441 0.21193 0.03642 0.33487 0.05966 37 3PX -0.02195 0.37346 -0.04527 -0.01897 0.16839 38 3PY -0.02785 0.10328 -0.00019 -0.14690 0.16199 39 3PZ 0.03425 -0.21153 -0.02570 0.06731 -0.27876 40 4XX -0.00180 -0.00834 0.00239 -0.00052 -0.01077 41 4YY 0.00211 -0.00243 -0.00417 -0.00943 0.00295 42 4ZZ -0.00324 0.00201 0.00511 0.00484 0.00554 43 4XY -0.00074 -0.00666 -0.00009 0.00460 -0.00762 44 4XZ 0.01063 -0.00181 -0.02051 0.00521 -0.01015 45 4YZ 0.00187 0.00214 -0.00100 -0.00181 0.00537 46 4 C 1S -0.00219 0.00427 -0.00497 -0.02227 -0.02043 47 2S 0.00140 -0.01118 0.00501 0.05014 0.04525 48 2PX 0.15072 -0.16794 -0.23532 0.01647 -0.20729 49 2PY 0.02627 -0.03584 -0.00129 -0.02030 0.01419 50 2PZ -0.07709 0.06508 0.11316 0.04496 0.08044 51 3S -0.00291 -0.03432 0.02699 0.19016 0.19026 52 3PX 0.13423 -0.22116 -0.30299 0.07390 -0.33367 53 3PY 0.02413 -0.01848 -0.05339 -0.04063 -0.07068 54 3PZ -0.07250 0.08795 0.15225 0.11424 0.19124 55 4XX 0.00036 -0.00748 0.00040 -0.00270 -0.00383 56 4YY 0.00006 -0.00489 -0.00189 0.00452 -0.00762 57 4ZZ -0.00357 0.01288 -0.00098 -0.00463 0.00878 58 4XY 0.00618 -0.01706 0.01282 0.00414 0.00698 59 4XZ 0.00250 -0.01013 -0.00095 -0.00252 -0.00479 60 4YZ -0.00166 0.00152 -0.00534 0.00837 -0.00501 61 5 H 1S -0.00750 0.01415 0.01209 -0.03186 0.00848 62 2S 0.00226 0.06322 0.04541 -0.35477 0.11108 63 6 H 1S -0.00756 0.01416 -0.01208 -0.03186 -0.00848 64 2S 0.00216 0.06326 -0.04533 -0.35477 -0.11104 65 7 C 1S 0.01540 0.01251 0.04276 -0.03551 -0.05562 66 2S -0.03326 -0.03727 -0.09869 0.06352 0.11711 67 2PX 0.21249 0.14624 0.24264 -0.04331 -0.03571 68 2PY -0.06648 -0.02699 -0.07026 0.09702 0.10481 69 2PZ -0.19725 -0.09809 -0.23166 -0.07923 0.06543 70 3S -0.09781 -0.00902 -0.17570 0.51317 0.46455 71 3PX 0.16597 0.16551 0.37692 -0.06512 -0.12666 72 3PY -0.06742 -0.00701 -0.21104 0.23037 0.23583 73 3PZ -0.13170 -0.10716 -0.15620 -0.15867 -0.12284 74 4XX -0.01088 0.00742 0.00214 -0.00634 -0.01314 75 4YY -0.00048 -0.00140 0.00199 0.00073 0.00058 76 4ZZ 0.01340 0.00071 0.00930 -0.00030 -0.00214 77 4XY -0.01254 -0.01300 0.01123 0.00282 0.00085 78 4XZ -0.00001 -0.01008 0.00279 -0.00198 -0.00468 79 4YZ 0.01079 0.01229 -0.01048 0.00173 -0.00008 80 8 H 1S 0.02325 -0.03622 0.06703 -0.00914 -0.03290 81 2S 0.06021 -0.08369 0.30326 -0.61197 -0.55369 82 9 C 1S 0.01540 0.01254 -0.04275 -0.03551 0.05561 83 2S -0.03325 -0.03737 0.09865 0.06353 -0.11707 84 2PX 0.21263 0.14648 -0.24251 -0.04331 0.03574 85 2PY 0.06650 0.02707 -0.07025 -0.09702 0.10482 86 2PZ -0.19743 -0.09833 0.23157 -0.07922 -0.06532 87 3S -0.09783 -0.00912 0.17565 0.51313 -0.46457 88 3PX 0.16608 0.16584 -0.37676 -0.06514 0.12680 89 3PY 0.06752 0.00721 -0.21104 -0.23039 0.23583 90 3PZ -0.13181 -0.10729 0.15609 -0.15866 0.12306 91 4XX -0.01090 0.00742 -0.00214 -0.00634 0.01313 92 4YY -0.00048 -0.00140 -0.00199 0.00073 -0.00058 93 4ZZ 0.01341 0.00072 -0.00930 -0.00030 0.00214 94 4XY 0.01253 0.01299 0.01124 -0.00282 0.00085 95 4XZ 0.00001 -0.01007 -0.00280 -0.00198 0.00468 96 4YZ -0.01078 -0.01228 -0.01049 -0.00173 -0.00007 97 10 H 1S 0.02337 -0.03616 -0.06706 -0.00914 0.03293 98 2S 0.06041 -0.08340 -0.30332 -0.61197 0.55401 99 11 H 1S 0.01007 -0.01404 -0.01526 -0.03105 0.01494 100 2S 0.00755 -0.06144 -0.01900 -0.43941 0.14706 101 12 H 1S 0.01003 -0.01405 0.01526 -0.03105 -0.01495 102 2S 0.00745 -0.06147 0.01898 -0.43943 -0.14704 103 13 C 1S -0.01252 0.00843 0.01423 -0.05479 0.02467 104 2S 0.02809 -0.02007 -0.02701 0.07344 -0.02678 105 2PX 0.04467 -0.00878 -0.03097 -0.02566 -0.01205 106 2PY -0.00139 -0.02694 0.02454 -0.06470 0.06936 107 2PZ 0.02155 -0.03614 -0.04197 -0.12766 0.00597 108 3S 0.08922 -0.04306 -0.14080 0.81086 -0.42653 109 3PX 0.00912 -0.01203 -0.00957 -0.07739 0.03847 110 3PY -0.02202 -0.01269 0.05869 -0.21436 0.15336 111 3PZ 0.02237 -0.05434 -0.04671 -0.32517 0.01137 112 4XX -0.00537 0.01872 0.00160 -0.00644 0.01585 113 4YY 0.00279 -0.00610 -0.00038 0.00135 -0.00291 114 4ZZ 0.00250 -0.01172 0.00114 -0.00734 -0.00782 115 4XY -0.00045 -0.00090 0.00141 -0.00219 -0.00004 116 4XZ 0.00228 0.00405 -0.00231 0.00375 0.00003 117 4YZ -0.00074 0.00588 0.00174 -0.00940 0.00333 118 14 H 1S 0.00775 -0.02716 0.00747 -0.03821 -0.02884 119 2S -0.00153 -0.12745 0.03819 -0.80722 0.15981 120 15 H 1S -0.02478 0.05664 0.00840 -0.01520 0.06044 121 2S -0.07236 0.17610 0.08811 -0.38035 0.35268 122 16 C 1S -0.01254 0.00844 -0.01422 -0.05479 -0.02470 123 2S 0.02811 -0.02009 0.02699 0.07344 0.02681 124 2PX 0.04455 -0.00881 0.03098 -0.02566 0.01194 125 2PY 0.00137 0.02692 0.02456 0.06471 0.06937 126 2PZ 0.02166 -0.03618 0.04194 -0.12765 -0.00592 127 3S 0.08942 -0.04316 0.14075 0.81084 0.42692 128 3PX 0.00907 -0.01207 0.00958 -0.07741 -0.03878 129 3PY 0.02198 0.01263 0.05870 0.21439 0.15348 130 3PZ 0.02242 -0.05438 0.04666 -0.32515 -0.01124 131 4XX -0.00534 0.01872 -0.00158 -0.00644 -0.01586 132 4YY 0.00279 -0.00610 0.00038 0.00135 0.00291 133 4ZZ 0.00247 -0.01172 -0.00115 -0.00734 0.00782 134 4XY 0.00044 0.00090 0.00141 0.00219 -0.00003 135 4XZ 0.00228 0.00405 0.00232 0.00375 -0.00002 136 4YZ 0.00074 -0.00588 0.00173 0.00940 0.00333 137 17 H 1S 0.00761 -0.02714 -0.00750 -0.03821 0.02886 138 2S -0.00176 -0.12740 -0.03832 -0.80722 -0.15973 139 18 H 1S -0.02460 0.05664 -0.00835 -0.01520 -0.06049 140 2S -0.07215 0.17614 -0.08791 -0.38034 -0.35336 141 19 O 1S -0.00441 0.00331 -0.01724 0.00686 0.04750 142 2S 0.00534 -0.00140 0.03496 -0.00025 -0.08542 143 2PX -0.15709 -0.03343 -0.06699 0.00118 -0.01754 144 2PY 0.01654 0.00731 -0.04077 0.00028 0.07656 145 2PZ 0.22755 0.08487 0.07229 0.02208 -0.01641 146 3S 0.01795 -0.05579 0.11881 -0.09209 -0.47759 147 3PX -0.13742 -0.02798 -0.04515 0.01875 -0.09595 148 3PY 0.02176 0.02280 -0.03194 -0.02891 0.13528 149 3PZ 0.18723 0.09184 0.10368 0.03330 -0.01803 150 4XX -0.00401 -0.00160 -0.01856 0.00836 0.02608 151 4YY -0.00254 0.00198 -0.00010 0.00586 0.00079 152 4ZZ -0.00013 0.00502 0.00519 0.00616 0.01171 153 4XY 0.00710 -0.00057 0.00178 -0.00426 0.00240 154 4XZ -0.00124 0.00053 -0.00292 0.00252 0.00577 155 4YZ -0.00379 0.00122 -0.00134 -0.00270 -0.00049 156 20 O 1S -0.00443 0.00330 0.01725 0.00686 -0.04748 157 2S 0.00538 -0.00136 -0.03496 -0.00026 0.08539 158 2PX -0.15729 -0.03351 0.06696 0.00118 0.01762 159 2PY -0.01651 -0.00728 -0.04076 -0.00028 0.07653 160 2PZ 0.22778 0.08495 -0.07224 0.02207 0.01645 161 3S 0.01807 -0.05569 -0.11887 -0.09211 0.47741 162 3PX -0.13757 -0.02803 0.04513 0.01875 0.09607 163 3PY -0.02172 -0.02277 -0.03196 0.02890 0.13522 164 3PZ 0.18741 0.09195 -0.10361 0.03329 0.01809 165 4XX -0.00402 -0.00162 0.01856 0.00836 -0.02608 166 4YY -0.00253 0.00199 0.00010 0.00586 -0.00079 167 4ZZ -0.00013 0.00502 -0.00519 0.00616 -0.01171 168 4XY -0.00711 0.00057 0.00178 0.00427 0.00240 169 4XZ -0.00123 0.00053 0.00292 0.00252 -0.00577 170 4YZ 0.00380 -0.00122 -0.00134 0.00270 -0.00049 171 21 C 1S 0.01259 0.00371 0.00000 -0.02420 0.00000 172 2S -0.03916 -0.00991 0.00000 0.04995 0.00000 173 2PX 0.06703 -0.00601 -0.00001 -0.00156 0.00001 174 2PY 0.00004 0.00005 -0.11144 -0.00001 0.23888 175 2PZ -0.05253 0.01233 0.00000 0.01880 0.00000 176 3S -0.04481 -0.01625 0.00000 0.26744 0.00001 177 3PX -0.03406 -0.01235 -0.00001 0.04384 0.00002 178 3PY 0.00005 0.00008 -0.17668 -0.00002 0.61367 179 3PZ 0.02466 -0.02000 -0.00002 0.07385 0.00003 180 4XX 0.01672 0.00258 0.00000 -0.00503 0.00000 181 4YY -0.00645 -0.00085 0.00000 -0.00201 0.00000 182 4ZZ -0.00609 0.00135 0.00000 -0.00245 0.00000 183 4XY 0.00001 0.00001 -0.01134 0.00000 0.01855 184 4XZ -0.01481 -0.00080 0.00000 -0.00336 0.00000 185 4YZ -0.00001 0.00000 0.00442 0.00000 0.00613 186 22 H 1S 0.10157 0.00931 0.00000 -0.00453 -0.00001 187 2S 0.20300 0.04207 0.00001 -0.11443 -0.00003 188 23 H 1S -0.06860 -0.00370 0.00000 -0.01650 -0.00001 189 2S -0.08053 -0.00140 0.00001 -0.25699 -0.00003 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11965 0.13058 0.13383 0.14567 1 1 C 1S -0.01382 0.03206 0.02476 0.00695 0.00054 2 2S 0.02301 -0.05366 -0.02325 -0.00431 0.01582 3 2PX 0.05349 -0.07396 -0.01663 0.10048 -0.15145 4 2PY 0.00398 -0.07117 -0.06042 -0.03909 -0.03833 5 2PZ 0.02440 -0.10532 -0.09647 -0.08508 0.01521 6 3S 0.16805 -0.61259 -0.45494 -0.15560 -0.26818 7 3PX 0.08527 -0.08287 -0.08803 0.10822 -0.25753 8 3PY 0.04179 -0.22514 -0.11318 0.09494 0.05011 9 3PZ 0.04899 -0.22030 -0.18099 -0.22146 0.04476 10 4XX -0.00471 0.00251 0.00057 0.00572 0.00037 11 4YY 0.00299 -0.00255 0.00086 -0.00496 -0.00778 12 4ZZ -0.00339 0.00061 0.00590 0.00181 0.00591 13 4XY -0.00455 0.00162 0.00314 0.00428 -0.00404 14 4XZ 0.00051 0.00226 0.00385 0.00438 -0.00349 15 4YZ -0.00342 0.00883 0.01199 -0.00337 0.00295 16 2 C 1S 0.00073 0.01271 0.02934 0.03312 0.00926 17 2S -0.00706 -0.02569 -0.04277 -0.04902 -0.01062 18 2PX 0.00273 -0.05740 -0.02775 -0.10624 0.09216 19 2PY 0.03239 -0.05325 -0.09085 -0.11853 -0.12976 20 2PZ 0.02942 0.00672 0.00141 0.06319 -0.06819 21 3S 0.03735 -0.13506 -0.42106 -0.60987 -0.21400 22 3PX -0.10420 -0.09750 -0.04137 -0.20850 0.16330 23 3PY 0.12204 -0.17198 -0.28534 -0.36166 -0.41645 24 3PZ 0.08986 0.14257 0.09922 -0.05629 -0.06586 25 4XX -0.00616 -0.00254 -0.00028 0.01177 -0.00480 26 4YY 0.00152 0.00837 0.01058 -0.00097 0.00369 27 4ZZ 0.00385 -0.00194 -0.00336 -0.00411 0.00137 28 4XY -0.00611 -0.00277 -0.00005 -0.00301 0.01106 29 4XZ -0.00073 -0.00457 -0.00074 -0.00075 -0.00220 30 4YZ 0.00886 -0.00204 -0.00200 -0.00261 -0.00308 31 3 C 1S 0.00073 0.01271 0.02934 -0.03311 -0.00925 32 2S -0.00705 -0.02569 -0.04276 0.04901 0.01061 33 2PX 0.00283 -0.05737 -0.02775 0.10623 -0.09216 34 2PY -0.03233 0.05326 0.09085 -0.11855 -0.12976 35 2PZ 0.02934 0.00670 0.00141 -0.06318 0.06819 36 3S 0.03736 -0.13502 -0.42104 0.60978 0.21398 37 3PX -0.10411 -0.09745 -0.04135 0.20844 -0.16331 38 3PY -0.12190 0.17200 0.28529 -0.36168 -0.41645 39 3PZ 0.08966 0.14255 0.09925 0.05630 0.06584 40 4XX -0.00616 -0.00254 -0.00028 -0.01177 0.00480 41 4YY 0.00152 0.00837 0.01058 0.00097 -0.00370 42 4ZZ 0.00385 -0.00194 -0.00336 0.00412 -0.00137 43 4XY 0.00611 0.00278 0.00005 -0.00301 0.01106 44 4XZ -0.00073 -0.00457 -0.00074 0.00075 0.00220 45 4YZ -0.00885 0.00204 0.00200 -0.00261 -0.00308 46 4 C 1S -0.01383 0.03206 0.02476 -0.00696 -0.00055 47 2S 0.02304 -0.05365 -0.02325 0.00431 -0.01581 48 2PX 0.05336 -0.07397 -0.01662 -0.10048 0.15144 49 2PY -0.00397 0.07118 0.06042 -0.03909 -0.03837 50 2PZ 0.02445 -0.10531 -0.09648 0.08510 -0.01519 51 3S 0.16817 -0.61255 -0.45493 0.15572 0.26834 52 3PX 0.08505 -0.08287 -0.08801 -0.10819 0.25755 53 3PY -0.04183 0.22516 0.11323 0.09490 0.05002 54 3PZ 0.04909 -0.22025 -0.18102 0.22151 -0.04471 55 4XX -0.00472 0.00251 0.00057 -0.00572 -0.00037 56 4YY 0.00298 -0.00255 0.00086 0.00496 0.00778 57 4ZZ -0.00339 0.00061 0.00590 -0.00181 -0.00591 58 4XY 0.00455 -0.00162 -0.00314 0.00428 -0.00404 59 4XZ 0.00051 0.00226 0.00385 -0.00438 0.00349 60 4YZ 0.00342 -0.00883 -0.01199 -0.00337 0.00295 61 5 H 1S -0.01648 0.02478 0.05260 0.01455 -0.00740 62 2S -0.24865 0.75344 0.57825 0.20831 0.19647 63 6 H 1S -0.01648 0.02478 0.05260 -0.01456 0.00738 64 2S -0.24869 0.75339 0.57828 -0.20845 -0.19665 65 7 C 1S 0.01700 -0.01317 -0.02091 0.03533 0.01290 66 2S -0.05186 -0.00329 0.05864 -0.04740 -0.00550 67 2PX -0.07322 -0.07869 0.02218 -0.07286 0.23358 68 2PY 0.01143 0.06192 0.03948 -0.01373 0.04605 69 2PZ -0.13404 -0.06384 -0.05428 0.17414 -0.03255 70 3S -0.07509 0.37149 0.28524 -0.59092 -0.34562 71 3PX -0.28639 -0.09069 -0.03601 0.03194 0.45482 72 3PY -0.05784 0.19989 0.14689 -0.06462 0.27755 73 3PZ -0.28786 -0.14005 -0.10153 0.54845 0.03770 74 4XX 0.00935 0.00469 -0.00385 0.00530 0.00113 75 4YY -0.01160 -0.00397 0.00450 0.00683 0.00836 76 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 0.00141 77 4XY 0.01160 0.00848 0.00101 -0.00189 0.01042 78 4XZ 0.01183 0.00135 -0.00166 0.00686 -0.00628 79 4YZ 0.01586 0.00298 0.00351 0.00923 0.00109 80 8 H 1S -0.03778 -0.02222 -0.01707 0.00600 -0.02942 81 2S -0.34375 -0.46930 -0.37508 0.74642 0.07271 82 9 C 1S 0.01704 -0.01316 -0.02091 -0.03533 -0.01290 83 2S -0.05193 -0.00330 0.05865 0.04740 0.00549 84 2PX -0.07318 -0.07867 0.02215 0.07285 -0.23356 85 2PY -0.01136 -0.06191 -0.03947 -0.01372 0.04605 86 2PZ -0.13408 -0.06386 -0.05430 -0.17412 0.03257 87 3S -0.07540 0.37145 0.28531 0.59092 0.34561 88 3PX -0.28628 -0.09067 -0.03609 -0.03195 -0.45475 89 3PY 0.05799 -0.19986 -0.14684 -0.06458 0.27753 90 3PZ -0.28778 -0.14007 -0.10159 -0.54841 -0.03763 91 4XX 0.00936 0.00469 -0.00385 -0.00530 -0.00113 92 4YY -0.01160 -0.00397 0.00450 -0.00683 -0.00836 93 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00141 94 4XY -0.01160 -0.00848 -0.00101 -0.00189 0.01042 95 4XZ 0.01184 0.00135 -0.00166 -0.00686 0.00628 96 4YZ -0.01586 -0.00298 -0.00351 0.00923 0.00109 97 10 H 1S -0.03776 -0.02222 -0.01707 -0.00599 0.02942 98 2S -0.34339 -0.46927 -0.37514 -0.74636 -0.07266 99 11 H 1S 0.00517 0.02757 0.03574 0.00927 -0.03401 100 2S -0.10579 0.34550 0.59671 -0.69732 -0.59360 101 12 H 1S 0.00516 0.02757 0.03574 -0.00927 0.03400 102 2S -0.10593 0.34550 0.59677 0.69734 0.59356 103 13 C 1S 0.03720 -0.00445 -0.00012 -0.05304 0.02587 104 2S -0.04923 -0.01089 -0.00892 0.03704 -0.04198 105 2PX 0.17727 0.00089 0.01685 -0.01342 -0.01037 106 2PY 0.03666 -0.02100 -0.01264 -0.02199 -0.05923 107 2PZ -0.04588 -0.09442 -0.03332 -0.12573 0.01918 108 3S -0.60878 0.20213 0.10612 1.06625 -0.28391 109 3PX 0.50181 0.04398 0.02174 -0.03292 0.03864 110 3PY 0.19711 -0.09721 -0.09894 0.15694 -0.09419 111 3PZ -0.14719 -0.25353 -0.09435 -0.36940 0.11251 112 4XX 0.01385 -0.00187 -0.00191 0.00087 -0.00496 113 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01002 114 4ZZ -0.00322 0.00172 0.00367 -0.00710 0.00089 115 4XY 0.01042 0.00389 0.00526 -0.00117 0.00028 116 4XZ -0.00728 0.00488 0.00346 0.00107 -0.00277 117 4YZ -0.00676 -0.00113 0.00426 0.00405 -0.00401 118 14 H 1S -0.03528 -0.01134 0.00884 -0.01977 0.00599 119 2S -0.07440 -0.38629 -0.13301 -0.74431 0.17931 120 15 H 1S 0.07123 0.00059 -0.00345 0.00931 -0.01436 121 2S 1.01694 0.05261 0.03065 -0.22168 0.01450 122 16 C 1S 0.03718 -0.00445 -0.00012 0.05304 -0.02588 123 2S -0.04921 -0.01089 -0.00892 -0.03703 0.04198 124 2PX 0.17727 0.00088 0.01684 0.01344 0.01040 125 2PY -0.03662 0.02101 0.01264 -0.02200 -0.05922 126 2PZ -0.04591 -0.09441 -0.03331 0.12573 -0.01920 127 3S -0.60849 0.20212 0.10609 -1.06622 0.28391 128 3PX 0.50176 0.04395 0.02171 0.03299 -0.03854 129 3PY -0.19702 0.09724 0.09894 0.15693 -0.09418 130 3PZ -0.14729 -0.25351 -0.09432 0.36940 -0.11254 131 4XX 0.01384 -0.00187 -0.00191 -0.00088 0.00496 132 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01002 133 4ZZ -0.00322 0.00172 0.00366 0.00710 -0.00089 134 4XY -0.01042 -0.00389 -0.00526 -0.00117 0.00028 135 4XZ -0.00729 0.00488 0.00346 -0.00107 0.00276 136 4YZ 0.00676 0.00113 -0.00426 0.00406 -0.00401 137 17 H 1S -0.03526 -0.01133 0.00885 0.01976 -0.00600 138 2S -0.07453 -0.38626 -0.13297 0.74426 -0.17939 139 18 H 1S 0.07120 0.00058 -0.00345 -0.00930 0.01437 140 2S 1.01672 0.05256 0.03063 0.22171 -0.01433 141 19 O 1S -0.03292 0.00749 0.00927 0.00800 0.05795 142 2S 0.05655 -0.01017 0.00259 -0.00241 -0.07432 143 2PX -0.12576 -0.01541 -0.02868 -0.00989 -0.13113 144 2PY -0.04959 0.00428 0.01263 -0.00670 0.06194 145 2PZ -0.06872 -0.01380 0.01910 -0.07478 0.03526 146 3S 0.38806 -0.12545 -0.13520 -0.15740 -0.76443 147 3PX -0.19663 0.02363 -0.07924 0.00786 -0.18147 148 3PY -0.11228 0.04964 0.01413 0.04137 0.18703 149 3PZ -0.12238 0.03476 0.01693 -0.09064 0.05701 150 4XX -0.01110 -0.00457 0.01304 0.00731 0.02296 151 4YY -0.00518 -0.00069 0.00834 0.00478 0.01415 152 4ZZ -0.00699 0.00600 0.00611 -0.00119 0.02700 153 4XY 0.00013 -0.00287 -0.00520 -0.00271 0.00141 154 4XZ 0.00288 -0.00842 0.00777 -0.00385 0.00705 155 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 156 20 O 1S -0.03294 0.00749 0.00926 -0.00800 -0.05794 157 2S 0.05660 -0.01015 0.00261 0.00241 0.07430 158 2PX -0.12575 -0.01540 -0.02866 0.00990 0.13115 159 2PY 0.04964 -0.00427 -0.01262 -0.00671 0.06192 160 2PZ -0.06870 -0.01379 0.01910 0.07477 -0.03524 161 3S 0.38833 -0.12538 -0.13504 0.15738 0.76433 162 3PX -0.19657 0.02365 -0.07921 -0.00785 0.18151 163 3PY 0.11237 -0.04962 -0.01409 0.04135 0.18699 164 3PZ -0.12236 0.03477 0.01693 0.09063 -0.05696 165 4XX -0.01112 -0.00457 0.01304 -0.00731 -0.02296 166 4YY -0.00518 -0.00069 0.00834 -0.00478 -0.01415 167 4ZZ -0.00699 0.00600 0.00611 0.00119 -0.02700 168 4XY -0.00013 0.00287 0.00520 -0.00271 0.00142 169 4XZ 0.00288 -0.00842 0.00776 0.00385 -0.00706 170 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 171 21 C 1S -0.00316 0.05427 -0.10123 0.00000 0.00000 172 2S 0.00895 -0.08097 0.16327 0.00000 -0.00001 173 2PX 0.02711 -0.21287 0.19170 0.00000 -0.00002 174 2PY 0.00007 0.00002 0.00003 0.06784 0.30593 175 2PZ 0.00867 -0.11620 0.03260 0.00000 -0.00001 176 3S 0.06194 -0.97834 1.52615 0.00000 -0.00008 177 3PX 0.06518 -0.63867 0.48910 -0.00001 -0.00005 178 3PY 0.00018 0.00006 0.00008 0.13624 0.81915 179 3PZ 0.00312 -0.33950 0.10246 0.00001 -0.00003 180 4XX 0.00534 0.00214 -0.00665 0.00000 0.00000 181 4YY -0.00963 -0.00043 -0.00381 0.00000 0.00000 182 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00363 0.01786 184 4XZ 0.00215 -0.00488 0.00182 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00546 0.01540 186 22 H 1S 0.01689 0.04024 -0.03994 0.00000 0.00000 187 2S -0.05523 0.79019 -1.13743 0.00002 0.00004 188 23 H 1S 0.02152 0.03789 -0.05358 0.00000 0.00001 189 2S -0.02150 1.01247 -0.97476 -0.00001 0.00011 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01638 0.04664 -0.02164 0.03045 0.01229 2 2S 0.01240 -0.06372 0.03368 -0.05118 0.02413 3 2PX 0.00408 -0.02737 -0.01576 0.00052 -0.03378 4 2PY 0.03526 -0.05578 0.03170 -0.05933 -0.03637 5 2PZ 0.00914 -0.08515 0.00799 -0.01686 -0.08869 6 3S 0.32961 -0.90869 0.32170 -0.52032 -0.33664 7 3PX 0.03713 -0.13773 -0.00775 0.02153 -0.08918 8 3PY 0.18546 -0.00772 0.13106 -0.27126 -0.13033 9 3PZ 0.03148 -0.32735 -0.01883 -0.02341 -0.14666 10 4XX 0.00118 0.00187 -0.00199 0.00391 -0.00258 11 4YY 0.00075 -0.00015 0.00345 -0.00457 0.00514 12 4ZZ -0.00532 0.00328 -0.00519 0.00215 0.00789 13 4XY -0.00299 -0.00103 0.00294 -0.00875 0.00001 14 4XZ -0.00500 0.00126 -0.00382 0.00320 0.00111 15 4YZ 0.00219 -0.00103 -0.00154 -0.00329 0.00655 16 2 C 1S 0.03875 0.02863 0.04014 -0.07657 -0.01476 17 2S -0.06678 -0.02467 -0.04736 0.08630 0.03576 18 2PX -0.03502 -0.03415 0.03620 -0.11279 -0.00569 19 2PY -0.03046 -0.14310 -0.00846 0.06736 0.00100 20 2PZ 0.03284 0.05727 0.03562 -0.03704 -0.02026 21 3S -0.55891 -0.61043 -0.70181 1.35266 0.17867 22 3PX -0.14155 -0.00673 0.14221 -0.28879 -0.01986 23 3PY -0.20838 -0.38631 0.01345 0.23090 0.04150 24 3PZ 0.02796 0.27391 0.09451 -0.10212 -0.03400 25 4XX 0.00245 0.00113 0.00289 -0.00415 -0.01038 26 4YY -0.00340 0.00825 -0.00323 -0.00281 0.00551 27 4ZZ 0.00726 -0.00251 0.00818 -0.00837 0.00292 28 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 29 4XZ 0.00004 -0.00373 0.00169 -0.00430 0.00254 30 4YZ 0.00441 0.00873 0.00160 -0.00135 -0.00440 31 3 C 1S 0.03875 -0.02862 0.04015 -0.07657 -0.01476 32 2S -0.06678 0.02466 -0.04737 0.08631 0.03578 33 2PX -0.03502 0.03413 0.03619 -0.11278 -0.00570 34 2PY 0.03050 -0.14310 0.00851 -0.06736 -0.00102 35 2PZ 0.03284 -0.05725 0.03564 -0.03704 -0.02024 36 3S -0.55901 0.61022 -0.70198 1.35270 0.17864 37 3PX -0.14149 0.00668 0.14220 -0.28876 -0.01982 38 3PY 0.20845 -0.38628 -0.01329 -0.23092 -0.04164 39 3PZ 0.02798 -0.27388 0.09458 -0.10212 -0.03394 40 4XX 0.00245 -0.00113 0.00289 -0.00415 -0.01038 41 4YY -0.00340 -0.00825 -0.00322 -0.00281 0.00551 42 4ZZ 0.00726 0.00251 0.00818 -0.00837 0.00292 43 4XY 0.00531 0.00537 0.00067 0.00396 0.00650 44 4XZ 0.00003 0.00373 0.00169 -0.00431 0.00254 45 4YZ -0.00441 0.00873 -0.00160 0.00135 0.00440 46 4 C 1S -0.01638 -0.04664 -0.02163 0.03045 0.01230 47 2S 0.01240 0.06373 0.03367 -0.05119 0.02410 48 2PX 0.00406 0.02735 -0.01578 0.00052 -0.03377 49 2PY -0.03524 -0.05579 -0.03168 0.05933 0.03638 50 2PZ 0.00913 0.08514 0.00797 -0.01684 -0.08870 51 3S 0.32951 0.90872 0.32144 -0.52034 -0.33676 52 3PX 0.03706 0.13773 -0.00779 0.02154 -0.08921 53 3PY -0.18544 -0.00776 -0.13108 0.27127 0.13039 54 3PZ 0.03142 0.32733 -0.01888 -0.02338 -0.14676 55 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 56 4YY 0.00075 0.00015 0.00345 -0.00457 0.00515 57 4ZZ -0.00531 -0.00328 -0.00519 0.00216 0.00789 58 4XY 0.00299 -0.00103 -0.00294 0.00875 -0.00001 59 4XZ -0.00500 -0.00126 -0.00382 0.00320 0.00111 60 4YZ -0.00219 -0.00103 0.00154 0.00329 -0.00655 61 5 H 1S -0.01828 0.02215 -0.02947 0.00959 0.03451 62 2S -0.27532 0.76882 -0.23454 0.42942 0.44763 63 6 H 1S -0.01828 -0.02215 -0.02946 0.00959 0.03452 64 2S -0.27519 -0.76882 -0.23437 0.42942 0.44780 65 7 C 1S -0.02121 -0.02740 0.02073 -0.01731 0.04299 66 2S 0.02517 0.04256 -0.03567 0.03955 -0.05434 67 2PX 0.12080 -0.09872 -0.00918 0.09304 -0.01686 68 2PY 0.00867 -0.01003 -0.05547 0.04545 -0.10255 69 2PZ 0.16115 -0.05953 0.03298 0.09170 0.04326 70 3S 0.21107 0.33517 -0.28814 0.16540 -0.81940 71 3PX 0.35934 -0.27940 -0.01183 0.20662 -0.05423 72 3PY 0.10536 0.11301 -0.09447 0.06267 -0.41608 73 3PZ 0.38976 -0.26559 0.08946 0.18700 0.11570 74 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 75 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 76 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00628 77 4XY -0.00772 -0.00446 -0.00419 -0.01254 0.00308 78 4XZ -0.01025 0.00107 0.00210 -0.00986 0.01423 79 4YZ -0.02215 -0.00518 0.00051 -0.01221 -0.00690 80 8 H 1S 0.04301 -0.00061 0.02144 0.03365 0.07034 81 2S 0.40004 -0.48695 0.35876 0.12579 0.82439 82 9 C 1S -0.02120 0.02741 0.02073 -0.01730 0.04299 83 2S 0.02515 -0.04257 -0.03566 0.03954 -0.05435 84 2PX 0.12082 0.09872 -0.00917 0.09303 -0.01688 85 2PY -0.00868 -0.01001 0.05546 -0.04545 0.10254 86 2PZ 0.16115 0.05955 0.03297 0.09171 0.04328 87 3S 0.21092 -0.33528 -0.28811 0.16528 -0.81939 88 3PX 0.35942 0.27940 -0.01184 0.20662 -0.05426 89 3PY -0.10542 0.11304 0.09440 -0.06271 0.41613 90 3PZ 0.38979 0.26564 0.08941 0.18703 0.11570 91 4XX -0.00626 0.00131 0.00263 -0.00337 0.00194 92 4YY 0.00762 0.01122 0.00106 0.00394 -0.00580 93 4ZZ -0.00235 0.00077 0.00288 0.00047 0.00628 94 4XY 0.00771 -0.00446 0.00419 0.01254 -0.00308 95 4XZ -0.01025 -0.00107 0.00210 -0.00986 0.01423 96 4YZ 0.02215 -0.00517 -0.00050 0.01221 0.00690 97 10 H 1S 0.04301 0.00062 0.02144 0.03365 0.07035 98 2S 0.40013 0.48712 0.35866 0.12586 0.82442 99 11 H 1S -0.00681 -0.05584 -0.00737 -0.03199 0.01183 100 2S 0.46494 -0.83265 0.25672 -0.79418 -0.11476 101 12 H 1S -0.00682 0.05584 -0.00739 -0.03199 0.01183 102 2S 0.46479 0.83278 0.25642 -0.79412 -0.11461 103 13 C 1S -0.01074 0.05985 -0.03682 0.05101 -0.02087 104 2S 0.02906 -0.06970 0.04096 -0.04430 0.02060 105 2PX 0.16780 0.00201 0.04062 0.02764 -0.05109 106 2PY 0.01197 -0.10932 -0.04030 0.07652 -0.03205 107 2PZ -0.10788 0.02448 -0.01904 -0.08719 -0.11749 108 3S 0.06443 -0.95760 0.64335 -0.93471 0.43657 109 3PX 0.38125 -0.03160 0.19218 -0.05676 -0.02927 110 3PY -0.08430 -0.26326 -0.22640 0.37258 -0.11589 111 3PZ -0.28505 0.12396 0.02794 -0.31537 -0.33896 112 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00760 113 4YY 0.00658 0.01881 0.00260 -0.00025 -0.00021 114 4ZZ -0.00428 -0.00749 -0.00907 0.01053 -0.01175 115 4XY 0.00818 -0.00199 0.00511 -0.00843 -0.00144 116 4XZ -0.00306 -0.00185 -0.00618 0.00950 0.00332 117 4YZ -0.00235 -0.00191 0.00157 -0.01453 -0.00899 118 14 H 1S -0.02560 -0.01225 -0.01914 -0.01215 -0.06973 119 2S -0.58076 0.31289 -0.39279 0.08066 -0.69656 120 15 H 1S 0.02813 0.00543 0.02549 -0.01991 0.02740 121 2S 0.59855 0.20447 -0.04728 0.47482 -0.12253 122 16 C 1S -0.01073 -0.05986 -0.03680 0.05102 -0.02086 123 2S 0.02906 0.06971 0.04094 -0.04431 0.02059 124 2PX 0.16779 -0.00200 0.04063 0.02764 -0.05108 125 2PY -0.01195 -0.10932 0.04033 -0.07650 0.03207 126 2PZ -0.10789 -0.02451 -0.01904 -0.08718 -0.11751 127 3S 0.06434 0.95778 0.64309 -0.93501 0.43631 128 3PX 0.38120 0.03165 0.19224 -0.05680 -0.02926 129 3PY 0.08434 -0.26319 0.22644 -0.37245 0.11601 130 3PZ -0.28511 -0.12405 0.02794 -0.31537 -0.33907 131 4XX -0.00287 0.00092 -0.00004 0.00075 0.00761 132 4YY 0.00658 -0.01881 0.00260 -0.00025 -0.00021 133 4ZZ -0.00428 0.00748 -0.00907 0.01053 -0.01175 134 4XY -0.00818 -0.00199 -0.00511 0.00843 0.00144 135 4XZ -0.00306 0.00185 -0.00618 0.00951 0.00331 136 4YZ 0.00235 -0.00191 -0.00157 0.01453 0.00899 137 17 H 1S -0.02560 0.01224 -0.01914 -0.01215 -0.06974 138 2S -0.58077 -0.31310 -0.39273 0.08074 -0.69663 139 18 H 1S 0.02812 -0.00542 0.02549 -0.01990 0.02741 140 2S 0.59854 -0.20444 -0.04716 0.47490 -0.12239 141 19 O 1S 0.04129 -0.02955 0.00050 0.02128 -0.06014 142 2S -0.06296 0.02367 -0.00528 -0.03269 0.07899 143 2PX 0.14670 0.09038 -0.05080 0.07104 0.00159 144 2PY 0.05486 -0.04948 0.02085 0.03343 -0.15636 145 2PZ 0.06711 0.00661 0.04651 0.10617 -0.04967 146 3S -0.52613 0.45462 -0.01310 -0.27139 0.82245 147 3PX 0.28359 0.11359 -0.10740 0.12221 -0.00572 148 3PY 0.13707 -0.13199 0.05274 0.05438 -0.33440 149 3PZ 0.11169 0.02674 0.11799 0.18271 -0.11775 150 4XX 0.01229 -0.01949 -0.00117 0.01187 -0.02083 151 4YY 0.00954 -0.01027 0.00075 0.00215 -0.01447 152 4ZZ 0.01409 -0.01684 -0.00635 0.00637 -0.02862 153 4XY 0.00208 -0.00139 -0.00254 0.00071 0.01102 154 4XZ -0.00268 -0.00320 -0.00602 0.00124 0.00633 155 4YZ -0.00644 0.00312 0.00906 0.00286 0.00411 156 20 O 1S 0.04130 0.02956 0.00050 0.02128 -0.06014 157 2S -0.06297 -0.02368 -0.00528 -0.03269 0.07900 158 2PX 0.14668 -0.09040 -0.05079 0.07104 0.00160 159 2PY -0.05486 -0.04948 -0.02085 -0.03343 0.15637 160 2PZ 0.06711 -0.00661 0.04651 0.10616 -0.04967 161 3S -0.52622 -0.45466 -0.01309 -0.27140 0.82253 162 3PX 0.28357 -0.11363 -0.10739 0.12221 -0.00570 163 3PY -0.13709 -0.13202 -0.05274 -0.05439 0.33442 164 3PZ 0.11168 -0.02674 0.11800 0.18270 -0.11774 165 4XX 0.01229 0.01949 -0.00117 0.01187 -0.02083 166 4YY 0.00954 0.01027 0.00076 0.00215 -0.01447 167 4ZZ 0.01410 0.01684 -0.00636 0.00637 -0.02862 168 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 169 4XZ -0.00268 0.00320 -0.00602 0.00124 0.00633 170 4YZ 0.00644 0.00312 -0.00906 -0.00286 -0.00411 171 21 C 1S 0.00447 -0.00001 -0.00742 -0.00632 0.07047 172 2S -0.01555 0.00001 0.00242 -0.00615 -0.10513 173 2PX -0.07323 0.00002 0.12406 0.12105 0.19815 174 2PY -0.00002 -0.17785 0.00002 0.00000 0.00001 175 2PZ 0.13027 -0.00005 -0.41315 -0.16586 0.12583 176 3S -0.06035 0.00009 0.09704 0.12817 -0.79489 177 3PX -0.17854 0.00003 0.28570 0.24430 0.66023 178 3PY -0.00005 -0.51182 0.00003 0.00000 0.00003 179 3PZ 0.35667 -0.00012 -1.09101 -0.39891 0.46927 180 4XX -0.00247 0.00000 -0.00338 -0.00691 0.01579 181 4YY 0.00944 0.00000 -0.00478 0.00668 0.00932 182 4ZZ -0.00309 0.00000 0.00819 -0.00364 -0.01766 183 4XY 0.00000 -0.01324 0.00000 0.00000 0.00000 184 4XZ -0.00537 0.00000 0.00771 0.00051 0.01195 185 4YZ 0.00000 -0.00807 0.00000 0.00000 0.00000 186 22 H 1S -0.00238 0.00000 -0.04745 -0.03543 0.00265 187 2S 0.48074 -0.00018 -1.27561 -0.69285 0.15246 188 23 H 1S -0.04092 0.00000 0.06372 -0.01903 -0.02197 189 2S -0.43835 0.00010 1.33728 0.40816 -0.24640 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.01357 -0.08144 0.00855 0.01356 -0.00876 2 2S 0.01509 0.15593 -0.01272 -0.02843 0.00974 3 2PX 0.01892 0.06568 -0.04565 -0.03953 -0.11733 4 2PY -0.02537 0.03853 -0.02354 -0.10086 -0.06246 5 2PZ -0.03705 0.07642 -0.03239 -0.08964 -0.09149 6 3S 0.07325 0.80291 -0.24627 -0.49399 0.29133 7 3PX 0.09672 0.45276 -0.04790 -0.27081 -0.33722 8 3PY -0.04510 0.40556 -0.14593 -0.40445 -0.31799 9 3PZ -0.02030 0.68201 -0.06224 -0.40697 -0.48207 10 4XX -0.00275 0.00136 0.00256 0.00211 -0.00237 11 4YY -0.00810 -0.01527 -0.00033 0.00935 -0.00670 12 4ZZ 0.00073 -0.00357 -0.00316 -0.01515 0.00889 13 4XY 0.00094 0.00451 -0.00132 0.00571 -0.00492 14 4XZ -0.00206 0.00025 -0.00112 -0.00851 -0.00097 15 4YZ 0.00087 0.00605 -0.00086 -0.00942 -0.00358 16 2 C 1S 0.00058 0.05802 -0.01865 0.03484 -0.01110 17 2S -0.01448 -0.11048 0.02463 -0.04202 0.03739 18 2PX 0.00345 -0.02138 -0.01887 0.15759 0.03002 19 2PY -0.07825 -0.07859 0.04656 0.21009 -0.05372 20 2PZ -0.04759 -0.00389 -0.00185 0.12906 -0.03557 21 3S 0.01025 -0.53219 0.30061 -0.60481 -0.08735 22 3PX -0.26917 -0.18461 0.08926 0.65757 0.03827 23 3PY -0.34004 -0.71463 0.20182 1.02205 -0.13578 24 3PZ -0.01901 -0.06260 0.07272 0.59723 -0.43530 25 4XX -0.00408 0.00397 -0.00437 0.00468 0.00321 26 4YY 0.00064 -0.00246 -0.00223 0.00070 -0.00227 27 4ZZ 0.00293 0.01010 0.00200 -0.00084 -0.00225 28 4XY -0.00897 -0.00172 -0.00236 0.00652 -0.00661 29 4XZ 0.00161 0.00982 -0.00094 -0.00058 0.00079 30 4YZ -0.00412 -0.00893 -0.00325 0.00363 -0.02061 31 3 C 1S -0.00057 -0.05802 -0.01863 0.03474 0.01139 32 2S 0.01447 0.11048 0.02460 -0.04171 -0.03773 33 2PX -0.00344 0.02137 -0.01889 0.15781 -0.02870 34 2PY -0.07824 -0.07859 -0.04651 -0.20965 -0.05545 35 2PZ 0.04758 0.00389 -0.00185 0.12875 0.03665 36 3S -0.01043 0.53226 0.30040 -0.60533 0.08239 37 3PX 0.26923 0.18456 0.08913 0.65773 -0.03278 38 3PY -0.34008 -0.71467 -0.20154 -1.02093 -0.14419 39 3PZ 0.01907 0.06263 0.07267 0.59361 0.44031 40 4XX 0.00408 -0.00397 -0.00437 0.00471 -0.00318 41 4YY -0.00064 0.00246 -0.00223 0.00069 0.00228 42 4ZZ -0.00293 -0.01010 0.00200 -0.00086 0.00224 43 4XY -0.00897 -0.00172 0.00236 -0.00647 -0.00667 44 4XZ -0.00161 -0.00982 -0.00093 -0.00057 -0.00080 45 4YZ -0.00412 -0.00893 0.00325 -0.00345 -0.02064 46 4 C 1S 0.01357 0.08144 0.00853 0.01349 0.00888 47 2S -0.01510 -0.15594 -0.01267 -0.02835 -0.00996 48 2PX -0.01892 -0.06569 -0.04562 -0.04049 0.11698 49 2PY -0.02537 0.03854 0.02355 0.10139 -0.06163 50 2PZ 0.03704 -0.07641 -0.03238 -0.09038 0.09075 51 3S -0.07323 -0.80296 -0.24602 -0.49158 -0.29553 52 3PX -0.09675 -0.45271 -0.04774 -0.27352 0.33494 53 3PY -0.04509 0.40565 0.14583 0.40715 -0.31464 54 3PZ 0.02029 -0.68199 -0.06208 -0.41088 0.47873 55 4XX 0.00275 -0.00136 0.00256 0.00209 0.00238 56 4YY 0.00810 0.01527 -0.00033 0.00929 0.00678 57 4ZZ -0.00074 0.00357 -0.00316 -0.01507 -0.00901 58 4XY 0.00094 0.00451 0.00132 -0.00567 -0.00497 59 4XZ 0.00206 -0.00025 -0.00112 -0.00852 0.00090 60 4YZ 0.00087 0.00605 0.00086 0.00945 -0.00350 61 5 H 1S 0.00209 -0.04002 -0.00955 -0.03912 0.01421 62 2S 0.01990 -1.34339 0.25793 0.76980 0.67679 63 6 H 1S -0.00210 0.04002 -0.00956 -0.03900 -0.01453 64 2S -0.01989 1.34341 0.25759 0.77535 -0.67041 65 7 C 1S -0.05191 -0.00385 0.04856 -0.01480 -0.01212 66 2S 0.07144 0.03029 -0.09898 0.03123 0.03555 67 2PX 0.05301 -0.04203 -0.06704 0.04140 0.02974 68 2PY 0.01396 0.02033 -0.14945 0.03579 0.03117 69 2PZ -0.14409 0.00064 0.03281 0.03384 -0.03692 70 3S 0.84147 -0.21168 -0.67248 0.15664 0.05547 71 3PX -0.08801 -0.06386 -0.07672 -0.00513 0.09247 72 3PY 0.06122 0.31895 -0.25526 0.04122 0.19864 73 3PZ -0.42815 -0.03399 0.02938 0.02870 -0.11198 74 4XX -0.00322 -0.00275 0.00243 -0.00301 -0.00194 75 4YY -0.01198 -0.00214 0.00277 0.00133 0.00172 76 4ZZ -0.00083 0.00234 0.00044 -0.00117 0.00062 77 4XY 0.00185 -0.00137 0.01313 -0.00719 -0.00075 78 4XZ -0.00345 -0.00008 0.00096 -0.00145 -0.00572 79 4YZ -0.00719 -0.00171 0.00855 -0.00370 -0.00260 80 8 H 1S -0.02920 -0.00183 -0.02290 0.00262 -0.01254 81 2S -0.86411 -0.15940 0.60050 -0.08388 -0.27177 82 9 C 1S 0.05191 0.00386 0.04855 -0.01490 0.01200 83 2S -0.07145 -0.03032 -0.09896 0.03153 -0.03530 84 2PX -0.05301 0.04201 -0.06704 0.04165 -0.02939 85 2PY 0.01397 0.02037 0.14943 -0.03604 0.03089 86 2PZ 0.14406 -0.00064 0.03279 0.03351 0.03720 87 3S -0.84145 0.21158 -0.67239 0.15717 -0.05429 88 3PX 0.08798 0.06382 -0.07673 -0.00437 -0.09252 89 3PY 0.06117 0.31897 0.25509 -0.04286 0.19833 90 3PZ 0.42809 0.03400 0.02931 0.02771 0.11221 91 4XX 0.00322 0.00275 0.00243 -0.00303 0.00192 92 4YY 0.01198 0.00214 0.00277 0.00134 -0.00171 93 4ZZ 0.00083 -0.00234 0.00044 -0.00117 -0.00063 94 4XY 0.00185 -0.00137 -0.01313 0.00720 -0.00070 95 4XZ 0.00345 0.00008 0.00096 -0.00149 0.00571 96 4YZ -0.00719 -0.00171 -0.00855 0.00372 -0.00257 97 10 H 1S 0.02919 0.00181 -0.02291 0.00251 0.01255 98 2S 0.86402 0.15947 0.60026 -0.08622 0.27113 99 11 H 1S 0.00845 -0.03282 -0.01909 -0.00874 0.02684 100 2S -0.36714 -1.00403 -0.35734 -0.93314 -0.06907 101 12 H 1S -0.00845 0.03282 -0.01910 -0.00853 -0.02691 102 2S 0.36719 1.00396 -0.35775 -0.93365 0.06137 103 13 C 1S -0.09118 0.02792 -0.00939 -0.04428 -0.05494 104 2S 0.06291 -0.07105 0.00255 0.02802 0.06308 105 2PX -0.17534 0.00052 -0.02546 0.09892 0.20192 106 2PY 0.03145 0.07778 -0.01902 -0.03855 0.25401 107 2PZ 0.05798 0.00878 -0.05158 0.06847 -0.02344 108 3S 1.81737 -0.05411 0.24796 0.98190 0.90856 109 3PX -0.49521 0.16658 0.04087 0.64054 0.81365 110 3PY 0.46505 0.46364 -0.02949 -0.23874 1.08636 111 3PZ 0.37416 0.19100 -0.10870 0.64472 -0.06039 112 4XX -0.00349 0.00390 0.00459 -0.00998 0.00596 113 4YY -0.01318 0.00020 -0.00162 0.00179 -0.02273 114 4ZZ -0.00485 0.00575 -0.00570 -0.00018 0.00880 115 4XY 0.00358 -0.00078 -0.00328 0.00842 -0.00645 116 4XZ -0.00232 0.00509 -0.00017 -0.02496 -0.00661 117 4YZ -0.00325 -0.00259 -0.00857 0.01164 -0.00215 118 14 H 1S 0.00074 0.02879 -0.03635 0.07050 0.02622 119 2S -0.04328 0.42278 -0.30467 0.11684 -0.15030 120 15 H 1S -0.00808 0.01987 0.01887 0.04136 0.04939 121 2S -1.16689 0.37620 -0.02331 0.13265 0.96446 122 16 C 1S 0.09118 -0.02792 -0.00939 -0.04474 0.05457 123 2S -0.06291 0.07104 0.00254 0.02855 -0.06284 124 2PX 0.17533 -0.00053 -0.02547 0.10061 -0.20107 125 2PY 0.03145 0.07779 0.01901 0.03645 0.25434 126 2PZ -0.05797 -0.00878 -0.05158 0.06826 0.02404 127 3S -1.81727 0.05417 0.24816 0.98949 -0.90029 128 3PX 0.49525 -0.16657 0.04093 0.64740 -0.80823 129 3PY 0.46508 0.46367 0.02932 0.22972 1.08839 130 3PZ -0.37407 -0.19097 -0.10863 0.64414 0.06584 131 4XX 0.00349 -0.00390 0.00460 -0.00993 -0.00604 132 4YY 0.01318 -0.00021 -0.00162 0.00161 0.02275 133 4ZZ 0.00485 -0.00575 -0.00570 -0.00010 -0.00881 134 4XY 0.00358 -0.00078 0.00328 -0.00836 -0.00652 135 4XZ 0.00232 -0.00509 -0.00017 -0.02502 0.00640 136 4YZ -0.00325 -0.00258 0.00857 -0.01163 -0.00225 137 17 H 1S -0.00073 -0.02880 -0.03635 0.07071 -0.02563 138 2S 0.04334 -0.42281 -0.30462 0.11548 0.15123 139 18 H 1S 0.00808 -0.01987 0.01888 0.04176 -0.04904 140 2S 1.16685 -0.37624 -0.02325 0.14063 -0.96336 141 19 O 1S 0.00302 -0.00577 0.03323 0.00516 -0.00178 142 2S -0.00956 0.00168 -0.03137 -0.02448 -0.00495 143 2PX 0.00776 0.03861 -0.16268 0.06654 0.05245 144 2PY 0.02381 -0.01747 0.21562 -0.02124 -0.01314 145 2PZ 0.04720 0.01211 -0.13277 0.01036 0.03867 146 3S -0.00462 0.11730 -0.53491 -0.00048 0.04987 147 3PX -0.00152 0.06959 -0.31833 0.08543 0.08199 148 3PY 0.00403 -0.06783 0.47993 -0.03386 -0.04634 149 3PZ 0.07385 0.01839 -0.23584 0.02525 0.07567 150 4XX -0.00325 -0.00254 0.00765 0.00206 -0.00451 151 4YY -0.00282 0.00025 0.01361 -0.00675 -0.00184 152 4ZZ 0.00685 -0.00603 0.01907 -0.00284 -0.00113 153 4XY 0.00372 -0.00213 -0.00367 0.00088 -0.00090 154 4XZ 0.00372 -0.00093 -0.01160 0.00226 0.00077 155 4YZ 0.00211 -0.00105 -0.00748 0.00186 -0.00035 156 20 O 1S -0.00301 0.00578 0.03322 0.00515 0.00182 157 2S 0.00955 -0.00170 -0.03137 -0.02452 0.00475 158 2PX -0.00780 -0.03866 -0.16265 0.06696 -0.05192 159 2PY 0.02378 -0.01754 -0.21560 0.02134 -0.01297 160 2PZ -0.04722 -0.01214 -0.13277 0.01069 -0.03859 161 3S 0.00451 -0.11754 -0.53486 -0.00008 -0.04986 162 3PX 0.00146 -0.06970 -0.31828 0.08609 -0.08131 163 3PY 0.00395 -0.06801 -0.47988 0.03423 -0.04608 164 3PZ -0.07388 -0.01846 -0.23584 0.02588 -0.07549 165 4XX 0.00325 0.00254 0.00765 0.00202 0.00453 166 4YY 0.00283 -0.00024 0.01361 -0.00677 0.00179 167 4ZZ -0.00685 0.00603 0.01907 -0.00285 0.00110 168 4XY 0.00372 -0.00213 0.00368 -0.00088 -0.00091 169 4XZ -0.00372 0.00092 -0.01160 0.00227 -0.00075 170 4YZ 0.00212 -0.00105 0.00748 -0.00185 -0.00037 171 21 C 1S -0.00001 -0.00002 -0.11819 0.00800 0.00003 172 2S 0.00002 0.00003 0.18984 -0.02423 -0.00009 173 2PX -0.00003 -0.00005 -0.23623 0.03425 0.00014 174 2PY -0.02594 -0.03023 0.00002 0.00024 -0.05934 175 2PZ 0.00001 -0.00002 0.00885 0.04430 0.00018 176 3S 0.00014 0.00027 1.61129 -0.09500 -0.00035 177 3PX -0.00010 -0.00018 -0.92947 0.05220 0.00020 178 3PY 0.01407 -0.21543 0.00007 0.00082 -0.20290 179 3PZ 0.00000 -0.00007 -0.10520 0.11779 0.00048 180 4XX 0.00000 0.00000 -0.00113 -0.00294 -0.00001 181 4YY 0.00000 -0.00001 -0.02811 0.00801 0.00003 182 4ZZ 0.00000 0.00001 0.02830 -0.00730 -0.00003 183 4XY 0.00036 -0.00227 0.00000 0.00002 -0.00526 184 4XZ 0.00000 0.00000 -0.01327 0.00177 0.00001 185 4YZ 0.00531 -0.00119 0.00000 0.00000 0.00037 186 22 H 1S 0.00001 0.00001 0.04472 -0.00891 -0.00003 187 2S 0.00003 -0.00002 0.01732 0.08206 0.00034 188 23 H 1S 0.00000 0.00001 0.04827 -0.02839 -0.00012 189 2S -0.00005 -0.00002 -0.49717 -0.11694 -0.00050 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32867 0.37585 1 1 C 1S 0.01995 -0.04518 -0.06142 0.01581 -0.01481 2 2S -0.01987 0.05051 0.04014 -0.03190 0.00785 3 2PX -0.03741 0.06467 -0.03422 0.03043 0.01096 4 2PY 0.06447 -0.19070 0.04307 0.01174 0.02407 5 2PZ -0.10280 -0.02043 -0.14399 0.04148 -0.04373 6 3S -0.47189 1.31438 2.01149 -0.39149 0.65574 7 3PX -0.21311 0.24045 -0.29160 0.08909 -0.06451 8 3PY 0.25095 -1.30164 0.74325 0.15895 -0.23452 9 3PZ -0.44806 0.07455 -1.18441 0.20493 -0.43581 10 4XX -0.00195 0.00435 0.00310 0.00270 -0.00744 11 4YY 0.01177 -0.02229 0.00822 0.00181 0.00672 12 4ZZ -0.00581 0.01556 -0.02128 -0.00652 0.00175 13 4XY -0.00184 -0.00179 0.01163 0.00157 0.00108 14 4XZ -0.00625 0.01613 0.00159 0.00121 0.01036 15 4YZ -0.00581 0.00176 0.03135 -0.00041 -0.00212 16 2 C 1S 0.02260 -0.05270 0.05189 -0.01302 0.00626 17 2S -0.02686 0.06033 -0.04468 -0.01095 0.06161 18 2PX 0.01660 -0.16502 -0.06287 -0.05347 -0.00466 19 2PY 0.02348 -0.03924 0.12539 0.02927 -0.00238 20 2PZ 0.05204 -0.02398 -0.22904 0.01015 0.01486 21 3S -0.62003 1.30259 -1.51978 0.39132 -0.48295 22 3PX -0.00427 -0.63334 -0.41259 -0.00998 -0.00145 23 3PY 0.09830 -0.09421 0.87559 -0.10816 0.31424 24 3PZ 0.12149 -0.28361 -1.42311 0.09603 -0.19161 25 4XX -0.00045 -0.00791 -0.00035 0.01061 -0.00651 26 4YY -0.01374 0.01972 -0.00195 -0.00875 0.00471 27 4ZZ 0.01529 -0.01835 0.00956 -0.00543 0.00785 28 4XY -0.01027 -0.00893 -0.00473 0.01042 0.01102 29 4XZ 0.00452 -0.01095 -0.00359 -0.00040 0.00053 30 4YZ -0.00072 -0.01670 -0.01763 0.00294 -0.00668 31 3 C 1S -0.02260 0.05272 0.05187 0.01301 -0.00627 32 2S 0.02687 -0.06034 -0.04468 0.01096 -0.06160 33 2PX -0.01661 0.16498 -0.06291 0.05347 0.00465 34 2PY 0.02351 -0.03930 -0.12538 0.02927 -0.00237 35 2PZ -0.05206 0.02394 -0.22904 -0.01014 -0.01482 36 3S 0.62002 -1.30302 -1.51927 -0.39128 0.48309 37 3PX 0.00422 0.63319 -0.41281 0.00992 0.00153 38 3PY 0.09842 -0.09454 -0.87545 -0.10812 0.31432 39 3PZ -0.12158 0.28327 -1.42304 -0.09604 0.19175 40 4XX 0.00045 0.00791 -0.00035 -0.01061 0.00651 41 4YY 0.01374 -0.01972 -0.00195 0.00875 -0.00471 42 4ZZ -0.01529 0.01836 0.00956 0.00543 -0.00785 43 4XY -0.01026 -0.00893 0.00473 0.01042 0.01102 44 4XZ -0.00452 0.01094 -0.00359 0.00040 -0.00052 45 4YZ -0.00072 -0.01670 0.01763 0.00294 -0.00668 46 4 C 1S -0.01996 0.04516 -0.06143 -0.01581 0.01481 47 2S 0.01986 -0.05049 0.04015 0.03191 -0.00786 48 2PX 0.03742 -0.06470 -0.03420 -0.03043 -0.01095 49 2PY 0.06446 -0.19071 -0.04300 0.01174 0.02406 50 2PZ 0.10280 0.02038 -0.14397 -0.04149 0.04374 51 3S 0.47196 -1.31388 2.01166 0.39147 -0.65595 52 3PX 0.21315 -0.24067 -0.29161 -0.08905 0.06453 53 3PY 0.25087 -1.30179 -0.74283 0.15897 -0.23444 54 3PZ 0.44809 -0.07490 -1.18422 -0.20490 0.43592 55 4XX 0.00195 -0.00435 0.00310 -0.00270 0.00744 56 4YY -0.01177 0.02230 0.00822 -0.00181 -0.00673 57 4ZZ 0.00581 -0.01556 -0.02128 0.00652 -0.00175 58 4XY -0.00185 -0.00179 -0.01163 0.00157 0.00108 59 4XZ 0.00624 -0.01613 0.00159 -0.00120 -0.01036 60 4YZ -0.00581 0.00175 -0.03135 -0.00041 -0.00211 61 5 H 1S -0.02293 0.06792 0.08768 0.00285 0.02645 62 2S 0.45954 0.17256 0.19511 -0.12659 0.18597 63 6 H 1S 0.02294 -0.06790 0.08770 -0.00284 -0.02645 64 2S -0.45960 -0.17247 0.19511 0.12659 -0.18598 65 7 C 1S 0.04397 0.01574 -0.00553 0.01645 0.10929 66 2S -0.08045 -0.02064 0.02752 0.02447 -0.10566 67 2PX -0.05160 -0.03568 0.00339 0.14073 -0.11456 68 2PY 0.00205 0.01255 -0.01333 0.23686 0.16474 69 2PZ 0.11189 0.08273 -0.03873 0.09511 -0.24874 70 3S -0.76711 -0.31121 0.13417 -1.23606 -2.60526 71 3PX 0.10680 0.13949 -0.05309 0.67958 -1.08495 72 3PY 0.16418 0.05984 0.08680 1.77554 1.84317 73 3PZ 0.44622 0.23759 -0.00804 0.36203 -1.04315 74 4XX 0.00363 0.00040 0.00157 -0.00173 -0.01134 75 4YY 0.00763 0.00533 0.00593 0.02372 0.02631 76 4ZZ -0.00130 0.00168 -0.00284 -0.00711 -0.00871 77 4XY -0.00037 0.00089 -0.00608 0.00492 0.00248 78 4XZ 0.00694 0.00197 0.00531 -0.01626 0.01081 79 4YZ 0.00414 0.00114 0.00177 -0.00045 -0.00496 80 8 H 1S 0.03618 0.02344 0.00051 -0.04910 0.07987 81 2S 0.69429 0.35898 -0.21833 -0.30148 -1.11707 82 9 C 1S -0.04397 -0.01574 -0.00554 -0.01645 -0.10929 83 2S 0.08046 0.02065 0.02751 -0.02446 0.10566 84 2PX 0.05160 0.03568 0.00338 -0.14074 0.11455 85 2PY 0.00203 0.01255 0.01335 0.23687 0.16475 86 2PZ -0.11188 -0.08273 -0.03869 -0.09508 0.24875 87 3S 0.76721 0.31129 0.13426 1.23595 2.60527 88 3PX -0.10680 -0.13950 -0.05298 -0.67965 1.08492 89 3PY 0.16417 0.05981 -0.08665 1.77559 1.84309 90 3PZ -0.44619 -0.23758 -0.00791 -0.36191 1.04334 91 4XX -0.00363 -0.00040 0.00157 0.00172 0.01134 92 4YY -0.00764 -0.00533 0.00593 -0.02372 -0.02631 93 4ZZ 0.00130 -0.00168 -0.00284 0.00711 0.00871 94 4XY -0.00036 0.00089 0.00608 0.00492 0.00248 95 4XZ -0.00694 -0.00197 0.00531 0.01626 -0.01081 96 4YZ 0.00414 0.00114 -0.00177 -0.00045 -0.00496 97 10 H 1S -0.03618 -0.02345 0.00052 0.04910 -0.07988 98 2S -0.69435 -0.35907 -0.21809 0.30156 1.11714 99 11 H 1S 0.06993 -0.07948 -0.02799 0.03990 -0.00380 100 2S 0.00767 0.10510 -0.41952 0.12467 0.15016 101 12 H 1S -0.06993 0.07947 -0.02802 -0.03990 0.00380 102 2S -0.00756 -0.10523 -0.41949 -0.12468 -0.15015 103 13 C 1S 0.01094 -0.01792 0.01192 -0.00336 -0.00384 104 2S -0.00008 0.02396 -0.00977 -0.00579 0.01644 105 2PX -0.12720 0.09748 -0.00802 -0.07066 0.00514 106 2PY 0.19874 -0.14030 0.07225 -0.04719 -0.02481 107 2PZ 0.18134 0.24950 -0.03183 -0.02269 -0.02769 108 3S -0.25297 0.27010 -0.49715 0.19214 -0.07188 109 3PX -0.65354 0.41287 -0.11296 -0.05739 0.02040 110 3PY 0.70988 -0.52217 0.29488 -0.22120 -0.12658 111 3PZ 0.61578 1.00779 0.12909 -0.02512 -0.17227 112 4XX 0.00761 0.00338 -0.00197 0.01236 -0.00457 113 4YY -0.01256 0.00851 0.01261 0.00219 0.00102 114 4ZZ 0.01054 -0.01302 -0.01021 -0.01119 -0.00075 115 4XY 0.00378 -0.00259 -0.02351 0.00267 0.00149 116 4XZ 0.00330 -0.01072 -0.00382 -0.00301 -0.00017 117 4YZ -0.00446 -0.00441 -0.00493 0.00142 -0.00077 118 14 H 1S 0.06264 -0.00501 -0.03234 -0.04676 -0.00193 119 2S 1.30612 0.62462 0.18505 -0.23521 -0.19378 120 15 H 1S -0.00579 0.01383 -0.04457 0.02867 -0.01232 121 2S -0.47104 -0.15888 0.07159 -0.25756 0.02318 122 16 C 1S -0.01093 0.01793 0.01192 0.00336 0.00384 123 2S 0.00008 -0.02396 -0.00977 0.00580 -0.01644 124 2PX 0.12718 -0.09750 -0.00802 0.07066 -0.00513 125 2PY 0.19874 -0.14031 -0.07220 -0.04720 -0.02480 126 2PZ -0.18134 -0.24951 -0.03176 0.02268 0.02769 127 3S 0.25284 -0.27026 -0.49714 -0.19217 0.07194 128 3PX 0.65348 -0.41295 -0.11298 0.05738 -0.02039 129 3PY 0.70983 -0.52218 -0.29469 -0.22122 -0.12656 130 3PZ -0.61582 -1.00775 0.12941 0.02506 0.17225 131 4XX -0.00761 -0.00338 -0.00197 -0.01236 0.00457 132 4YY 0.01256 -0.00850 0.01261 -0.00219 -0.00102 133 4ZZ -0.01054 0.01302 -0.01021 0.01119 0.00075 134 4XY 0.00379 -0.00258 0.02351 0.00267 0.00149 135 4XZ -0.00330 0.01072 -0.00383 0.00301 0.00017 136 4YZ -0.00445 -0.00441 0.00493 0.00142 -0.00077 137 17 H 1S -0.06264 0.00501 -0.03235 0.04676 0.00194 138 2S -1.30610 -0.62456 0.18529 0.23517 0.19375 139 18 H 1S 0.00578 -0.01385 -0.04456 -0.02867 0.01233 140 2S 0.47103 0.15895 0.07144 0.25759 -0.02319 141 19 O 1S -0.00148 0.00156 0.00070 0.02052 -0.03944 142 2S 0.01865 0.01699 -0.00102 -0.05547 0.02453 143 2PX -0.00886 -0.00541 -0.00416 0.21011 -0.19609 144 2PY -0.03113 0.00189 0.01645 -0.07453 -0.00619 145 2PZ -0.03827 -0.00243 -0.01077 0.13828 -0.12039 146 3S -0.05972 -0.10215 -0.02470 -0.19572 0.93444 147 3PX 0.05484 0.04174 0.00463 0.50966 -0.38660 148 3PY -0.02176 -0.00085 -0.00417 -0.20642 -0.29360 149 3PZ -0.02752 0.00810 -0.00106 0.33752 -0.26319 150 4XX 0.00186 0.00650 -0.00257 -0.00338 -0.01617 151 4YY 0.00868 0.00745 0.00171 0.00974 -0.00150 152 4ZZ -0.00263 0.00356 0.00178 -0.00277 -0.02686 153 4XY -0.00533 0.00117 0.00085 -0.02203 -0.02847 154 4XZ -0.00537 -0.00134 -0.00106 0.00176 0.01163 155 4YZ -0.00365 -0.00513 0.00050 -0.01349 -0.00895 156 20 O 1S 0.00148 -0.00156 0.00071 -0.02052 0.03944 157 2S -0.01865 -0.01699 -0.00101 0.05547 -0.02453 158 2PX 0.00888 0.00540 -0.00415 -0.21012 0.19609 159 2PY -0.03112 0.00188 -0.01645 -0.07454 -0.00619 160 2PZ 0.03828 0.00243 -0.01076 -0.13830 0.12039 161 3S 0.05970 0.10210 -0.02478 0.19574 -0.93446 162 3PX -0.05482 -0.04173 0.00466 -0.50967 0.38662 163 3PY -0.02175 -0.00087 0.00415 -0.20642 -0.29361 164 3PZ 0.02754 -0.00809 -0.00105 -0.33757 0.26319 165 4XX -0.00186 -0.00650 -0.00257 0.00338 0.01617 166 4YY -0.00868 -0.00745 0.00171 -0.00974 0.00150 167 4ZZ 0.00263 -0.00356 0.00178 0.00277 0.02686 168 4XY -0.00533 0.00117 -0.00085 -0.02203 -0.02847 169 4XZ 0.00537 0.00134 -0.00107 -0.00176 -0.01164 170 4YZ -0.00365 -0.00513 -0.00050 -0.01349 -0.00895 171 21 C 1S 0.00000 0.00000 -0.00291 0.00000 0.00000 172 2S -0.00001 0.00000 -0.00490 0.00001 0.00000 173 2PX 0.00001 0.00000 -0.00337 -0.00001 0.00001 174 2PY 0.02140 -0.00190 0.00001 -0.03257 0.34541 175 2PZ 0.00000 0.00000 -0.00929 -0.00001 0.00001 176 3S -0.00001 0.00003 0.02545 0.00003 -0.00002 177 3PX 0.00001 -0.00002 -0.04979 -0.00003 0.00002 178 3PY -0.08066 -0.01692 0.00000 -0.94184 -0.13289 179 3PZ 0.00000 -0.00001 -0.02528 -0.00003 0.00002 180 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 181 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 183 4XY -0.00121 0.00071 0.00000 -0.01231 0.02169 184 4XZ 0.00000 0.00000 -0.00178 0.00000 0.00000 185 4YZ -0.00467 0.00091 0.00000 0.00449 0.00612 186 22 H 1S 0.00000 0.00000 0.00936 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00358 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00405 0.00000 0.00000 189 2S 0.00000 0.00000 0.02604 0.00000 -0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S -0.09086 0.00822 -0.03935 0.01125 -0.00340 2 2S 0.02615 0.05820 0.01499 0.16100 -0.30050 3 2PX -0.08715 0.17997 -0.01944 0.17619 0.01687 4 2PY -0.17879 0.04527 0.21607 -0.25566 -0.10622 5 2PZ -0.06273 -0.12364 -0.19485 0.07005 0.17617 6 3S 3.40747 -0.14663 1.77290 -0.41963 0.32125 7 3PX -0.60500 -0.14822 -0.49501 -0.20001 -0.03206 8 3PY -2.40438 -0.16044 1.52096 0.30166 0.17404 9 3PZ -1.28361 0.14729 -2.38740 -0.03363 -0.18688 10 4XX 0.00366 -0.00116 0.00033 -0.00930 0.00716 11 4YY -0.01032 -0.00333 0.02147 0.05328 -0.02521 12 4ZZ 0.00674 0.02075 -0.01183 -0.00061 -0.04692 13 4XY -0.00265 -0.00773 -0.00231 0.00505 0.00580 14 4XZ 0.00371 0.00284 0.00767 0.00929 -0.02640 15 4YZ -0.01068 -0.01670 -0.00623 0.02106 0.00616 16 2 C 1S 0.07624 -0.00676 0.04853 -0.01034 -0.00190 17 2S -0.06355 0.11356 0.00605 -0.03890 -0.02976 18 2PX 0.08878 0.10269 -0.12970 -0.14273 -0.01785 19 2PY 0.12636 -0.06459 0.06707 0.04991 -0.03007 20 2PZ 0.16751 0.08943 -0.11059 -0.09107 -0.30092 21 3S -2.15784 0.01052 -2.35292 0.27789 -0.19056 22 3PX 0.72275 -0.04408 -0.78414 0.34804 0.10222 23 3PY 1.79903 0.04533 1.08217 -0.24999 0.14235 24 3PZ 0.25979 -0.15765 -2.28337 0.26573 0.48239 25 4XX 0.00392 0.01018 -0.01328 0.00326 0.02660 26 4YY 0.00238 -0.00730 -0.00983 0.00006 -0.00479 27 4ZZ -0.01308 0.00747 0.02341 -0.01633 -0.01567 28 4XY 0.00539 0.00748 -0.00470 0.01586 0.01495 29 4XZ -0.00925 0.01511 -0.01109 0.01679 -0.00322 30 4YZ -0.01644 -0.01783 -0.01281 0.02503 0.02607 31 3 C 1S -0.07624 -0.00678 -0.04852 -0.01038 -0.00189 32 2S 0.06357 0.11354 -0.00605 -0.03888 -0.02981 33 2PX -0.08875 0.10278 0.12977 -0.14260 -0.01787 34 2PY 0.12639 0.06459 0.06709 -0.04983 0.03006 35 2PZ -0.16753 0.08949 0.11059 -0.09102 -0.30093 36 3S 2.15779 0.01144 2.35274 0.27979 -0.19103 37 3PX -0.72258 -0.04363 0.78405 0.34863 0.10215 38 3PY 1.79912 -0.04498 1.08193 0.25089 -0.14264 39 3PZ -0.25987 -0.15654 2.28344 0.26763 0.48202 40 4XX -0.00392 0.01018 0.01327 0.00327 0.02659 41 4YY -0.00238 -0.00729 0.00984 0.00007 -0.00480 42 4ZZ 0.01308 0.00746 -0.02339 -0.01635 -0.01567 43 4XY 0.00539 -0.00748 -0.00469 -0.01587 -0.01495 44 4XZ 0.00925 0.01511 0.01107 0.01680 -0.00323 45 4YZ -0.01644 0.01782 -0.01281 -0.02505 -0.02607 46 4 C 1S 0.09086 0.00823 0.03934 0.01129 -0.00342 47 2S -0.02617 0.05820 -0.01518 0.16098 -0.30050 48 2PX 0.08715 0.17996 0.01923 0.17624 0.01687 49 2PY -0.17883 -0.04517 0.21589 0.25583 0.10619 50 2PZ 0.06272 -0.12355 0.19489 0.07022 0.17614 51 3S -3.40740 -0.14709 -1.77264 -0.42121 0.32172 52 3PX 0.60473 -0.14803 0.49547 -0.19960 -0.03219 53 3PY -2.40445 0.16144 1.52110 -0.30054 -0.17417 54 3PZ 1.28354 0.14827 2.38742 -0.03164 -0.18737 55 4XX -0.00366 -0.00115 -0.00032 -0.00930 0.00716 56 4YY 0.01032 -0.00335 -0.02151 0.05326 -0.02521 57 4ZZ -0.00674 0.02076 0.01181 -0.00060 -0.04693 58 4XY -0.00265 0.00772 -0.00232 -0.00504 -0.00581 59 4XZ -0.00371 0.00284 -0.00768 0.00928 -0.02640 60 4YZ -0.01067 0.01670 -0.00622 -0.02106 -0.00615 61 5 H 1S -0.04303 0.00057 -0.03512 0.10837 -0.10299 62 2S 0.99324 0.08105 0.48799 0.02979 -0.04172 63 6 H 1S 0.04303 0.00058 0.03500 0.10839 -0.10301 64 2S -0.99324 0.08092 -0.48807 0.02934 -0.04158 65 7 C 1S -0.01374 0.00812 -0.01266 -0.00985 0.01873 66 2S 0.03210 0.19207 0.08235 -0.04561 -0.10562 67 2PX 0.05428 -0.08906 0.13671 -0.15300 -0.04680 68 2PY 0.01514 -0.31211 0.03322 0.03257 -0.15510 69 2PZ 0.00709 -0.19944 0.03001 0.18411 -0.25124 70 3S 0.22169 -0.04029 -0.02823 0.00032 0.07829 71 3PX -0.07284 0.10068 -0.13440 0.26854 0.00667 72 3PY -0.00493 0.39985 0.15572 -0.11756 0.13889 73 3PZ -0.00628 0.28635 -0.04607 -0.14225 0.28009 74 4XX 0.00092 -0.01305 0.01044 -0.01253 -0.01140 75 4YY 0.00052 0.06762 0.00204 -0.00046 -0.00391 76 4ZZ -0.00005 -0.01001 -0.00933 -0.00678 0.01965 77 4XY -0.00125 -0.00023 -0.00384 0.00750 0.01783 78 4XZ -0.00355 0.03391 -0.00250 -0.01448 0.01265 79 4YZ -0.00073 0.00280 -0.00341 0.01020 0.00186 80 8 H 1S -0.02025 0.12541 -0.04234 -0.08175 0.11493 81 2S -0.14686 -0.00099 -0.22683 0.14806 0.09055 82 9 C 1S 0.01374 0.00813 0.01267 -0.00985 0.01873 83 2S -0.03207 0.19206 -0.08237 -0.04570 -0.10559 84 2PX -0.05428 -0.08912 -0.13652 -0.15310 -0.04677 85 2PY 0.01519 0.31210 0.03315 -0.03255 0.15510 86 2PZ -0.00713 -0.19945 -0.03010 0.18408 -0.25124 87 3S -0.22171 -0.04043 0.02820 0.00050 0.07822 88 3PX 0.07279 0.10069 0.13407 0.26866 0.00661 89 3PY -0.00497 -0.39988 0.15577 0.11772 -0.13893 90 3PZ 0.00631 0.28624 0.04610 -0.14210 0.28005 91 4XX -0.00093 -0.01306 -0.01043 -0.01253 -0.01140 92 4YY -0.00051 0.06763 -0.00206 -0.00047 -0.00391 93 4ZZ 0.00005 -0.01001 0.00934 -0.00677 0.01965 94 4XY -0.00125 0.00023 -0.00383 -0.00750 -0.01783 95 4XZ 0.00356 0.03392 0.00251 -0.01448 0.01265 96 4YZ -0.00073 -0.00280 -0.00339 -0.01021 -0.00186 97 10 H 1S 0.02028 0.12544 0.04239 -0.08172 0.11493 98 2S 0.14684 -0.00100 0.22669 0.14828 0.09047 99 11 H 1S -0.08706 -0.05094 0.03839 0.01642 -0.04427 100 2S 0.73450 -0.00393 0.27728 0.04358 -0.05326 101 12 H 1S 0.08706 -0.05098 -0.03836 0.01639 -0.04426 102 2S -0.73446 -0.00399 -0.27729 0.04333 -0.05318 103 13 C 1S 0.05513 0.00113 0.01134 -0.00269 0.00001 104 2S 0.01997 0.05976 -0.00342 0.03140 -0.02586 105 2PX -0.10087 0.13094 0.11103 0.09589 0.10961 106 2PY 0.03743 0.13580 -0.20412 -0.18404 -0.18493 107 2PZ -0.04932 -0.07612 0.06177 0.08313 -0.07396 108 3S -1.77135 -0.12260 -0.10746 0.00957 0.18521 109 3PX -1.19941 -0.12345 0.31831 -0.10201 -0.06930 110 3PY -0.28942 -0.11928 -1.16081 0.16089 0.20117 111 3PZ -1.29975 0.12806 -0.01347 -0.13431 0.09849 112 4XX 0.01214 -0.02858 -0.02012 0.00499 -0.00667 113 4YY -0.00252 0.02828 0.00833 -0.02648 -0.03810 114 4ZZ -0.00423 0.01172 0.01227 0.02124 0.04464 115 4XY 0.00208 -0.01468 0.00867 -0.00408 -0.02391 116 4XZ 0.02779 0.00252 0.00736 0.01477 0.02430 117 4YZ -0.00111 0.01623 0.00117 -0.00476 0.00336 118 14 H 1S -0.06895 0.07659 0.05929 0.02483 0.12949 119 2S -0.25757 0.03260 -0.21481 -0.05800 -0.04955 120 15 H 1S -0.04494 -0.11383 -0.06256 -0.00738 -0.11362 121 2S -0.28597 0.09334 0.03034 0.03073 0.04432 122 16 C 1S -0.05513 0.00113 -0.01133 -0.00270 0.00002 123 2S -0.01997 0.05975 0.00336 0.03141 -0.02586 124 2PX 0.10090 0.13087 -0.11115 0.09583 0.10963 125 2PY 0.03743 -0.13588 -0.20410 0.18385 0.18496 126 2PZ 0.04929 -0.07617 -0.06182 0.08308 -0.07395 127 3S 1.77129 -0.12267 0.10759 0.00968 0.18511 128 3PX 1.19941 -0.12368 -0.31827 -0.10226 -0.06931 129 3PY -0.28960 0.11874 -1.16079 -0.16183 -0.20099 130 3PZ 1.29964 0.12793 0.01351 -0.13426 0.09838 131 4XX -0.01214 -0.02857 0.02014 0.00501 -0.00667 132 4YY 0.00251 0.02827 -0.00834 -0.02649 -0.03810 133 4ZZ 0.00424 0.01171 -0.01228 0.02123 0.04464 134 4XY 0.00208 0.01469 0.00866 0.00408 0.02390 135 4XZ -0.02779 0.00252 -0.00737 0.01476 0.02431 136 4YZ -0.00110 -0.01623 0.00117 0.00475 -0.00337 137 17 H 1S 0.06895 0.07655 -0.05931 0.02479 0.12950 138 2S 0.25755 0.03263 0.21481 -0.05782 -0.04962 139 18 H 1S 0.04494 -0.11381 0.06262 -0.00733 -0.11364 140 2S 0.28597 0.09330 -0.03042 0.03073 0.04431 141 19 O 1S 0.00431 -0.01239 0.00557 0.00026 -0.00861 142 2S -0.03215 0.00215 -0.01293 -0.08494 0.06226 143 2PX 0.06333 -0.10438 0.05507 -0.05977 0.02797 144 2PY -0.01036 0.06618 -0.01701 0.04710 -0.10926 145 2PZ 0.00575 -0.02800 0.03815 0.08032 -0.14348 146 3S 0.00767 0.31767 -0.07939 0.41186 -0.20947 147 3PX 0.03929 0.07203 0.01408 -0.03380 0.02318 148 3PY -0.00049 -0.28071 0.00133 -0.14217 0.05482 149 3PZ 0.02360 -0.03022 0.01573 0.09145 -0.03177 150 4XX -0.00494 -0.03484 -0.00566 -0.01421 -0.00663 151 4YY -0.01062 0.06146 -0.00718 0.01549 -0.00575 152 4ZZ -0.00236 -0.03797 0.01307 -0.04760 0.01189 153 4XY 0.00460 -0.02822 0.02222 -0.02600 0.00348 154 4XZ -0.00106 0.00412 0.00737 0.01174 -0.03730 155 4YZ 0.00453 -0.01167 0.01165 -0.00595 -0.00327 156 20 O 1S -0.00431 -0.01240 -0.00557 0.00026 -0.00861 157 2S 0.03215 0.00215 0.01300 -0.08492 0.06226 158 2PX -0.06333 -0.10440 -0.05496 -0.05982 0.02798 159 2PY -0.01036 -0.06619 -0.01693 -0.04712 0.10928 160 2PZ -0.00577 -0.02802 -0.03823 0.08029 -0.14347 161 3S -0.00763 0.31776 0.07890 0.41185 -0.20950 162 3PX -0.03929 0.07200 -0.01409 -0.03378 0.02315 163 3PY -0.00046 0.28073 0.00108 0.14215 -0.05482 164 3PZ -0.02362 -0.03023 -0.01582 0.09145 -0.03179 165 4XX 0.00493 -0.03484 0.00568 -0.01420 -0.00663 166 4YY 0.01062 0.06146 0.00713 0.01550 -0.00576 167 4ZZ 0.00236 -0.03798 -0.01301 -0.04761 0.01190 168 4XY 0.00460 0.02823 0.02218 0.02602 -0.00349 169 4XZ 0.00106 0.00412 -0.00738 0.01173 -0.03730 170 4YZ 0.00453 0.01169 0.01164 0.00596 0.00326 171 21 C 1S 0.00000 -0.00507 0.00000 -0.00298 0.01419 172 2S 0.00001 0.28774 -0.00018 0.24093 -0.11607 173 2PX 0.00000 -0.37678 0.00030 -0.46276 0.23484 174 2PY -0.07964 -0.00004 -0.21610 -0.00010 0.00006 175 2PZ -0.00002 -0.16375 0.00000 0.04642 -0.07759 176 3S -0.00002 -0.77692 0.00044 -0.56222 0.14339 177 3PX 0.00000 0.81104 -0.00069 1.06139 -0.33908 178 3PY 0.00703 0.00004 0.25588 0.00011 -0.00009 179 3PZ 0.00004 0.35867 0.00001 -0.13597 0.27211 180 4XX 0.00000 0.02731 0.00000 -0.00532 0.01895 181 4YY 0.00000 -0.04092 0.00002 -0.01631 0.01107 182 4ZZ 0.00000 0.00172 -0.00001 0.02063 -0.01367 183 4XY -0.00517 0.00000 -0.01083 -0.00001 0.00000 184 4XZ 0.00000 0.00234 -0.00002 0.03194 -0.00194 185 4YZ -0.00291 0.00000 0.00303 0.00000 0.00000 186 22 H 1S 0.00001 0.00251 0.00010 -0.19723 0.08019 187 2S 0.00001 -0.02737 0.00011 -0.20377 0.12772 188 23 H 1S -0.00001 -0.03606 -0.00002 0.06196 -0.02969 189 2S -0.00001 -0.02045 -0.00002 0.03642 -0.12338 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53410 0.54682 0.57017 0.57365 1 1 C 1S 0.00563 0.00197 0.00158 -0.01617 0.03646 2 2S -0.24038 0.12058 -0.02490 0.08094 0.12747 3 2PX 0.24221 -0.12714 -0.08493 -0.17286 -0.16658 4 2PY 0.09142 -0.12658 -0.01590 0.25018 0.29931 5 2PZ 0.05660 0.02613 0.08683 -0.04479 -0.04124 6 3S 0.30119 -0.10712 -0.15450 -0.03345 -0.75114 7 3PX -0.16675 0.13511 0.20815 0.08686 0.26207 8 3PY -0.12915 0.17929 -0.16466 -0.26629 -0.29144 9 3PZ -0.14559 -0.02249 0.23856 -0.02303 0.61172 10 4XX 0.00139 -0.00624 -0.00006 0.00766 -0.02763 11 4YY -0.04609 0.03436 -0.00232 -0.01849 0.06989 12 4ZZ 0.01634 0.00036 -0.00635 0.00426 0.01067 13 4XY -0.00379 0.00184 -0.00231 0.02933 -0.00351 14 4XZ 0.00864 -0.01230 0.00539 0.01517 0.02862 15 4YZ 0.03570 -0.00754 0.00002 0.03008 -0.00751 16 2 C 1S -0.00179 0.00641 -0.01238 0.03623 0.00191 17 2S -0.08199 0.08050 0.01308 -0.00541 0.09628 18 2PX 0.14743 0.04202 -0.06967 -0.05104 -0.06595 19 2PY 0.00072 -0.05711 -0.00180 0.18357 0.07629 20 2PZ -0.09228 -0.06525 0.01902 0.08043 0.33026 21 3S -0.22454 -0.11341 0.40036 0.12179 0.98719 22 3PX -0.20514 -0.20542 0.15646 0.10529 0.16710 23 3PY 0.25381 0.02756 -0.21101 -0.21929 -0.74824 24 3PZ 0.09971 0.20490 0.23168 -0.34061 -0.27291 25 4XX -0.01060 0.00345 0.00586 -0.03064 -0.03513 26 4YY 0.03745 0.00002 -0.00461 0.05792 0.03438 27 4ZZ -0.04553 0.02367 -0.00109 0.01562 0.03992 28 4XY -0.02719 0.00451 0.01740 0.03782 0.04101 29 4XZ -0.03809 0.01302 0.00014 0.04585 0.04322 30 4YZ -0.00364 0.02368 0.00348 -0.01378 0.00829 31 3 C 1S -0.00179 0.00641 0.01238 0.03624 -0.00187 32 2S -0.08203 0.08050 -0.01306 -0.00526 -0.09632 33 2PX 0.14745 0.04197 0.06970 -0.05094 0.06581 34 2PY -0.00074 0.05709 -0.00179 -0.18362 0.07611 35 2PZ -0.09228 -0.06525 -0.01905 0.08076 -0.33009 36 3S -0.22442 -0.11350 -0.40042 0.12276 -0.98704 37 3PX -0.20516 -0.20535 -0.15657 0.10524 -0.16694 38 3PY -0.25371 -0.02759 -0.21103 0.22008 -0.74817 39 3PZ 0.09971 0.20472 -0.23163 -0.34075 0.27242 40 4XX -0.01059 0.00345 -0.00586 -0.03069 0.03510 41 4YY 0.03744 0.00002 0.00460 0.05798 -0.03433 42 4ZZ -0.04553 0.02367 0.00109 0.01567 -0.03991 43 4XY 0.02719 -0.00451 0.01739 -0.03784 0.04096 44 4XZ -0.03809 0.01302 -0.00014 0.04591 -0.04318 45 4YZ 0.00364 -0.02368 0.00347 0.01377 0.00831 46 4 C 1S 0.00563 0.00197 -0.00158 -0.01612 -0.03648 47 2S -0.24039 0.12060 0.02489 0.08110 -0.12738 48 2PX 0.24220 -0.12716 0.08493 -0.17295 0.16636 49 2PY -0.09144 0.12657 -0.01589 -0.25047 0.29899 50 2PZ 0.05660 0.02613 -0.08681 -0.04490 0.04122 51 3S 0.30112 -0.10696 0.15455 -0.03438 0.75117 52 3PX -0.16672 0.13508 -0.20815 0.08712 -0.26199 53 3PY 0.12914 -0.17933 -0.16468 0.26660 -0.29107 54 3PZ -0.14554 -0.02265 -0.23859 -0.02221 -0.61181 55 4XX 0.00140 -0.00623 0.00006 0.00762 0.02764 56 4YY -0.04609 0.03436 0.00232 -0.01841 -0.06992 57 4ZZ 0.01634 0.00036 0.00635 0.00428 -0.01066 58 4XY 0.00378 -0.00183 -0.00231 -0.02933 -0.00355 59 4XZ 0.00864 -0.01230 -0.00540 0.01519 -0.02860 60 4YZ -0.03570 0.00754 0.00002 -0.03007 -0.00753 61 5 H 1S 0.12791 -0.05382 -0.01344 0.12737 0.16220 62 2S -0.09595 0.02647 -0.10864 -0.04054 -0.09926 63 6 H 1S 0.12791 -0.05383 0.01342 0.12757 -0.16205 64 2S -0.09597 0.02652 0.10863 -0.04068 0.09923 65 7 C 1S -0.01561 -0.00733 0.05308 0.00440 0.01017 66 2S -0.06291 0.23114 -0.12347 0.14729 0.21247 67 2PX 0.21106 0.38924 -0.16933 -0.11893 -0.05116 68 2PY 0.15265 -0.00991 0.03921 0.07903 0.12209 69 2PZ -0.00139 -0.07387 -0.09137 0.01518 0.24514 70 3S -0.01009 -0.29936 -1.13739 -0.44925 -0.77859 71 3PX -0.16791 -0.49282 -0.11973 0.18254 -0.01597 72 3PY -0.29026 -0.00559 0.91181 -0.28405 0.03895 73 3PZ 0.11914 0.05457 -0.34761 -0.00750 -0.69118 74 4XX -0.00590 -0.01553 0.01096 -0.02032 -0.00935 75 4YY -0.01909 0.03914 -0.00175 0.01227 0.02746 76 4ZZ -0.00677 -0.00920 0.00145 0.03424 0.00811 77 4XY -0.01448 -0.04168 -0.01514 0.02009 -0.00518 78 4XZ -0.01460 0.00764 0.02099 0.00393 -0.00569 79 4YZ -0.01268 -0.03249 -0.01289 -0.03676 0.00156 80 8 H 1S 0.02061 0.11911 0.06603 0.15073 0.02232 81 2S 0.14223 -0.07753 -0.44076 0.11709 -0.13760 82 9 C 1S -0.01561 -0.00732 -0.05308 0.00443 -0.01016 83 2S -0.06292 0.23116 0.12354 0.14752 -0.21230 84 2PX 0.21106 0.38919 0.16945 -0.11881 0.05110 85 2PY -0.15266 0.00988 0.03922 -0.07941 0.12207 86 2PZ -0.00138 -0.07388 0.09135 0.01554 -0.24517 87 3S -0.01018 -0.29966 1.13727 -0.45018 0.77807 88 3PX -0.16792 -0.49274 0.11956 0.18209 0.01615 89 3PY 0.29024 0.00547 0.91180 0.28413 0.03914 90 3PZ 0.11908 0.05445 0.34772 -0.00827 0.69117 91 4XX -0.00590 -0.01553 -0.01096 -0.02034 0.00933 92 4YY -0.01909 0.03915 0.00176 0.01234 -0.02744 93 4ZZ -0.00677 -0.00919 -0.00146 0.03423 -0.00808 94 4XY 0.01448 0.04168 -0.01513 -0.02008 -0.00520 95 4XZ -0.01460 0.00765 -0.02099 0.00391 0.00569 96 4YZ 0.01268 0.03250 -0.01288 0.03676 0.00159 97 10 H 1S 0.02061 0.11913 -0.06599 0.15082 -0.02220 98 2S 0.14220 -0.07763 0.44079 0.11693 0.13771 99 11 H 1S 0.12420 -0.02844 0.01482 0.33770 -0.17939 100 2S -0.21033 0.09020 -0.04629 -0.05241 -0.22156 101 12 H 1S 0.12421 -0.02845 -0.01482 0.33749 0.17974 102 2S -0.21035 0.09022 0.04629 -0.05266 0.22141 103 13 C 1S 0.00371 -0.00176 -0.00776 -0.00968 0.00364 104 2S -0.16898 0.03780 0.02049 0.09830 -0.18357 105 2PX -0.24019 -0.03375 -0.04982 0.27615 -0.23620 106 2PY -0.06813 -0.12024 0.04396 -0.26249 -0.02349 107 2PZ -0.31585 0.21619 -0.03901 0.08082 -0.24405 108 3S 0.22584 -0.07161 0.06304 -0.35949 0.84394 109 3PX 0.27793 0.07958 0.11520 -0.36350 0.57232 110 3PY 0.09030 0.17317 0.08175 0.35842 0.36813 111 3PZ 0.34655 -0.29610 0.08849 -0.02520 0.63991 112 4XX -0.00583 0.04767 0.01010 0.00008 -0.01471 113 4YY -0.03997 -0.01684 -0.00314 -0.02775 0.00233 114 4ZZ 0.01974 -0.02368 -0.00547 0.01839 0.00925 115 4XY 0.00558 0.01681 -0.00019 0.01247 -0.00696 116 4XZ -0.02069 -0.00015 -0.00985 -0.00232 0.00233 117 4YZ 0.01688 -0.03141 0.00036 0.03902 -0.00752 118 14 H 1S 0.14558 -0.15830 -0.01566 0.11121 0.09417 119 2S -0.08332 0.04409 -0.01416 0.02262 0.12921 120 15 H 1S 0.01800 0.14797 0.02515 0.01416 -0.05038 121 2S -0.03865 -0.08088 -0.01901 -0.02947 0.08262 122 16 C 1S 0.00371 -0.00176 0.00776 -0.00967 -0.00365 123 2S -0.16898 0.03779 -0.02049 0.09804 0.18365 124 2PX -0.24022 -0.03376 0.04980 0.27596 0.23647 125 2PY 0.06816 0.12022 0.04402 0.26255 -0.02319 126 2PZ -0.31583 0.21617 0.03902 0.08055 0.24409 127 3S 0.22588 -0.07161 -0.06307 -0.35845 -0.84432 128 3PX 0.27796 0.07962 -0.11517 -0.36302 -0.57265 129 3PY -0.09037 -0.17309 0.08167 -0.35892 0.36772 130 3PZ 0.34654 -0.29612 -0.08853 -0.02453 -0.63978 131 4XX -0.00583 0.04767 -0.01009 0.00005 0.01472 132 4YY -0.03997 -0.01685 0.00313 -0.02774 -0.00237 133 4ZZ 0.01975 -0.02368 0.00547 0.01840 -0.00923 134 4XY -0.00559 -0.01682 -0.00019 -0.01246 -0.00698 135 4XZ -0.02068 -0.00016 0.00985 -0.00231 -0.00234 136 4YZ -0.01689 0.03141 0.00037 -0.03902 -0.00756 137 17 H 1S 0.14559 -0.15830 0.01565 0.11130 -0.09404 138 2S -0.08332 0.04406 0.01415 0.02276 -0.12914 139 18 H 1S 0.01798 0.14798 -0.02512 0.01409 0.05044 140 2S -0.03866 -0.08089 0.01900 -0.02931 -0.08264 141 19 O 1S 0.00684 0.00077 -0.01247 -0.00456 -0.00378 142 2S -0.08045 -0.16958 0.09220 -0.00832 0.00551 143 2PX -0.01581 0.07260 0.00405 0.00793 0.01594 144 2PY 0.16028 0.18228 -0.28458 0.08653 0.04984 145 2PZ 0.04335 -0.03376 -0.05235 -0.04938 0.06438 146 3S 0.26648 0.62473 -0.39553 0.15531 0.27070 147 3PX 0.03664 -0.03184 -0.30857 -0.04021 -0.14026 148 3PY -0.07400 -0.20176 0.03556 -0.04241 -0.05913 149 3PZ -0.04997 -0.15965 -0.11016 -0.07103 -0.05629 150 4XX -0.01500 -0.04568 -0.02724 0.00297 0.02928 151 4YY 0.01478 -0.00489 -0.00372 0.00238 -0.00241 152 4ZZ -0.01618 -0.05296 0.02124 -0.01113 -0.00326 153 4XY -0.00092 0.00520 0.06193 0.00504 0.01651 154 4XZ 0.02742 0.04381 -0.04618 0.00004 0.02623 155 4YZ 0.00168 0.00882 0.01958 -0.00625 -0.00078 156 20 O 1S 0.00684 0.00077 0.01247 -0.00457 0.00378 157 2S -0.08045 -0.16956 -0.09225 -0.00828 -0.00554 158 2PX -0.01580 0.07261 -0.00403 0.00799 -0.01593 159 2PY -0.16026 -0.18222 -0.28464 -0.08658 0.04976 160 2PZ 0.04334 -0.03377 0.05232 -0.04927 -0.06444 161 3S 0.26648 0.62463 0.39567 0.15564 -0.27044 162 3PX 0.03661 -0.03191 0.30857 -0.04040 0.14021 163 3PY 0.07399 0.20176 0.03560 0.04249 -0.05904 164 3PZ -0.04998 -0.15965 0.11011 -0.07116 0.05621 165 4XX -0.01500 -0.04569 0.02723 0.00302 -0.02929 166 4YY 0.01478 -0.00489 0.00371 0.00238 0.00242 167 4ZZ -0.01618 -0.05295 -0.02124 -0.01111 0.00323 168 4XY 0.00091 -0.00522 0.06192 -0.00508 0.01651 169 4XZ 0.02742 0.04380 0.04620 0.00010 -0.02623 170 4YZ -0.00168 -0.00882 0.01958 0.00624 -0.00077 171 21 C 1S -0.01482 -0.02372 0.00000 -0.00488 0.00000 172 2S 0.12841 0.14508 0.00001 0.04262 0.00003 173 2PX -0.25257 -0.23378 -0.00002 0.00948 -0.00001 174 2PY 0.00005 0.00012 -0.84183 0.00010 -0.01993 175 2PZ -0.11962 -0.27310 -0.00006 -0.17864 -0.00011 176 3S -0.19953 -0.25613 -0.00003 -0.05977 -0.00006 177 3PX 0.42886 0.21379 0.00000 0.01935 0.00007 178 3PY -0.00007 -0.00020 1.45706 -0.00018 0.06925 179 3PZ 0.20587 0.57006 0.00013 0.50291 0.00033 180 4XX 0.00479 0.01347 0.00000 0.00464 0.00000 181 4YY -0.03159 -0.02818 0.00000 -0.01604 -0.00001 182 4ZZ -0.00026 -0.02572 -0.00001 -0.00239 0.00000 183 4XY 0.00000 0.00001 -0.07800 0.00000 0.00726 184 4XZ -0.00654 -0.03321 -0.00001 -0.01472 -0.00001 185 4YZ 0.00000 0.00000 -0.03733 -0.00001 0.01227 186 22 H 1S -0.01003 0.13733 0.00003 0.04850 0.00003 187 2S -0.06571 0.09267 0.00003 0.11420 0.00006 188 23 H 1S -0.04572 -0.16921 -0.00002 -0.05859 -0.00005 189 2S -0.04781 -0.08222 -0.00002 -0.22652 -0.00014 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64669 1 1 C 1S -0.00559 -0.03424 -0.03173 -0.01269 0.05545 2 2S -0.12968 0.03341 -0.25534 -0.05680 -0.18082 3 2PX -0.27740 -0.22534 0.28201 -0.07759 0.04377 4 2PY 0.05194 0.00514 0.17028 0.15598 0.20111 5 2PZ 0.11086 0.03246 -0.37526 -0.06265 0.11230 6 3S -0.08673 0.46049 0.36783 0.53626 0.25885 7 3PX 0.24705 0.02362 -0.26719 -0.01741 0.05756 8 3PY -0.07756 0.24424 -0.10796 -0.23191 -0.45534 9 3PZ 0.01667 -0.70376 0.43467 -0.23775 0.19054 10 4XX 0.00715 0.01973 0.00896 0.02720 -0.03743 11 4YY -0.02011 -0.00679 -0.04866 -0.03032 0.04945 12 4ZZ -0.01902 -0.03036 -0.06213 -0.00618 0.02546 13 4XY 0.00816 -0.00550 -0.03207 -0.00824 -0.00423 14 4XZ -0.02574 0.00211 -0.07267 0.02848 0.02729 15 4YZ 0.00020 0.00215 0.00732 -0.02141 -0.01833 16 2 C 1S -0.00896 0.00924 0.02908 0.02170 -0.02629 17 2S -0.08509 -0.05794 -0.18624 0.03480 0.02397 18 2PX -0.02631 -0.31462 -0.00976 -0.32421 0.16979 19 2PY 0.08382 0.13274 0.06475 -0.14506 -0.05266 20 2PZ -0.07079 -0.07151 -0.13890 0.12555 0.36226 21 3S 0.15804 -0.29952 0.35860 -0.46951 -0.01202 22 3PX 0.07307 0.28619 0.07166 0.31003 -0.15379 23 3PY -0.26330 0.03489 -0.04298 0.97357 0.04439 24 3PZ 0.24436 -0.53824 -0.00883 -0.40631 -0.12403 25 4XX 0.00087 0.00089 0.00582 0.01251 0.01639 26 4YY -0.00421 -0.01014 -0.03164 -0.02121 -0.03422 27 4ZZ -0.01258 0.00551 0.03950 0.02513 -0.01696 28 4XY -0.02294 0.02051 -0.02104 0.01567 -0.01089 29 4XZ -0.01229 0.00573 0.05174 -0.02293 -0.04421 30 4YZ -0.00247 -0.01000 -0.01165 -0.02275 0.01009 31 3 C 1S -0.00885 -0.00938 0.02908 0.02169 0.02630 32 2S -0.08576 0.05692 -0.18626 0.03484 -0.02391 33 2PX -0.03010 0.31436 -0.00974 -0.32413 -0.16996 34 2PY -0.08538 0.13179 -0.06475 0.14513 -0.05254 35 2PZ -0.07160 0.07061 -0.13894 0.12590 -0.36224 36 3S 0.15469 0.30143 0.35854 -0.46927 0.01161 37 3PX 0.07658 -0.28534 0.07162 0.30986 0.15392 38 3PY 0.26300 0.03809 0.04292 -0.97351 0.04371 39 3PZ 0.23814 0.54129 -0.00877 -0.40648 0.12389 40 4XX 0.00089 -0.00086 0.00583 0.01251 -0.01638 41 4YY -0.00434 0.01005 -0.03165 -0.02122 0.03420 42 4ZZ -0.01251 -0.00567 0.03950 0.02513 0.01698 43 4XY 0.02269 0.02080 0.02104 -0.01568 -0.01089 44 4XZ -0.01222 -0.00590 0.05174 -0.02295 0.04419 45 4YZ 0.00258 -0.00999 0.01165 0.02274 0.01010 46 4 C 1S -0.00599 0.03418 -0.03173 -0.01264 -0.05546 47 2S -0.12929 -0.03497 -0.25535 -0.05690 0.18078 48 2PX -0.28010 0.22208 0.28203 -0.07764 -0.04381 49 2PY -0.05196 0.00466 -0.17026 -0.15617 0.20100 50 2PZ 0.11128 -0.03110 -0.37526 -0.06257 -0.11235 51 3S -0.08146 -0.46154 0.36789 0.53630 -0.25850 52 3PX 0.24743 -0.02065 -0.26720 -0.01723 -0.05757 53 3PY 0.07473 0.24494 0.10797 0.23231 -0.45516 54 3PZ 0.00851 0.70395 0.43463 -0.23746 -0.19071 55 4XX 0.00738 -0.01965 0.00897 0.02717 0.03745 56 4YY -0.02019 0.00657 -0.04867 -0.03027 -0.04947 57 4ZZ -0.01937 0.03013 -0.06213 -0.00615 -0.02547 58 4XY -0.00809 -0.00558 0.03206 0.00824 -0.00424 59 4XZ -0.02571 -0.00242 -0.07268 0.02851 -0.02728 60 4YZ -0.00022 0.00217 -0.00731 0.02142 -0.01832 61 5 H 1S -0.05352 -0.07921 -0.31626 -0.09200 0.17402 62 2S -0.01788 0.21870 -0.00294 0.11512 -0.10983 63 6 H 1S -0.05444 0.07849 -0.31627 -0.09183 -0.17410 64 2S -0.01535 -0.21889 -0.00293 0.11500 0.10990 65 7 C 1S -0.01696 -0.01944 -0.01706 -0.00679 -0.02229 66 2S -0.28960 -0.06117 -0.03844 -0.11545 -0.01583 67 2PX -0.15025 -0.41073 0.01953 0.05570 -0.07504 68 2PY 0.17318 -0.32056 0.18695 -0.12279 -0.33189 69 2PZ -0.13781 -0.13295 0.03314 -0.06753 -0.14271 70 3S 0.15737 0.37818 -0.12920 0.36459 -0.14426 71 3PX 0.43570 1.05393 -0.00352 0.00418 0.25005 72 3PY -0.46877 0.06169 -0.39708 0.31313 0.76181 73 3PZ 0.24924 0.11340 0.04086 -0.04634 0.13349 74 4XX -0.01790 0.03005 -0.01017 0.01020 0.04524 75 4YY -0.04822 -0.05369 -0.02621 0.00999 -0.06452 76 4ZZ 0.02157 0.02951 -0.00096 -0.03993 0.00356 77 4XY 0.03361 -0.00059 -0.00221 0.00515 -0.00137 78 4XZ -0.02817 0.00429 -0.00235 -0.01020 -0.00388 79 4YZ 0.02356 0.01289 0.00916 0.05939 0.00985 80 8 H 1S -0.07925 -0.11328 -0.04667 -0.30001 -0.19585 81 2S 0.34517 0.08643 0.19253 -0.04769 -0.13948 82 9 C 1S -0.01720 0.01924 -0.01706 -0.00680 0.02229 83 2S -0.29032 0.05769 -0.03847 -0.11541 0.01573 84 2PX -0.15515 0.40896 0.01952 0.05581 0.07504 85 2PY -0.16928 -0.32261 -0.18694 0.12297 -0.33180 86 2PZ -0.13940 0.13130 0.03313 -0.06760 0.14266 87 3S 0.16203 -0.37622 -0.12913 0.36404 0.14463 88 3PX 0.44831 -1.04870 -0.00348 0.00391 -0.25000 89 3PY 0.46809 0.06725 0.39703 -0.31378 0.76153 90 3PZ 0.25066 -0.11047 0.04094 -0.04647 -0.13344 91 4XX -0.01754 -0.03026 -0.01017 0.01022 -0.04522 92 4YY -0.04886 0.05310 -0.02622 0.00996 0.06453 93 4ZZ 0.02192 -0.02927 -0.00096 -0.03994 -0.00360 94 4XY -0.03360 -0.00098 0.00222 -0.00514 -0.00138 95 4XZ -0.02812 -0.00463 -0.00235 -0.01021 0.00387 96 4YZ -0.02372 0.01260 -0.00916 -0.05939 0.00981 97 10 H 1S -0.08062 0.11229 -0.04667 -0.30010 0.19563 98 2S 0.34628 -0.08237 0.19255 -0.04790 0.13943 99 11 H 1S -0.04950 -0.01820 -0.06016 -0.04099 0.15376 100 2S 0.08883 0.05321 0.08310 -0.42044 -0.05218 101 12 H 1S -0.04970 0.01742 -0.06014 -0.04093 -0.15380 102 2S 0.08940 -0.05205 0.08312 -0.42050 0.05190 103 13 C 1S 0.00591 -0.00314 -0.01173 -0.00305 0.02000 104 2S -0.00940 0.03719 0.07001 -0.06128 -0.05908 105 2PX -0.01107 -0.09703 0.13851 -0.11852 0.17759 106 2PY 0.27863 0.02914 -0.09685 -0.27442 -0.27662 107 2PZ 0.03338 -0.05739 0.14590 -0.15847 0.13690 108 3S 0.24882 -0.11706 -0.03661 -0.09665 0.38045 109 3PX 0.01939 0.28227 -0.27179 0.31608 -0.48828 110 3PY -0.49717 -0.34681 0.07036 0.64296 0.56019 111 3PZ -0.10002 0.11574 -0.24101 0.47764 -0.39445 112 4XX -0.01877 0.01544 0.00730 0.02497 0.00748 113 4YY 0.05393 -0.00762 0.01428 -0.06544 0.03100 114 4ZZ -0.01852 -0.00050 -0.01550 0.01610 -0.01498 115 4XY 0.01108 0.00933 -0.01495 -0.03493 -0.00995 116 4XZ 0.01951 -0.01835 0.00465 -0.02934 0.03331 117 4YZ 0.00122 0.00669 -0.01440 -0.03397 -0.00651 118 14 H 1S -0.05015 0.00882 -0.15018 0.03700 -0.02388 119 2S -0.05562 -0.08867 -0.01945 0.23080 0.03224 120 15 H 1S -0.04370 0.01033 -0.09632 0.10368 0.02485 121 2S 0.00681 -0.09275 -0.08770 0.14014 -0.04376 122 16 C 1S 0.00587 0.00322 -0.01173 -0.00303 -0.02000 123 2S -0.00894 -0.03734 0.07003 -0.06136 0.05904 124 2PX -0.01224 0.09676 0.13854 -0.11847 -0.17774 125 2PY -0.27900 0.02560 0.09681 0.27462 -0.27646 126 2PZ 0.03267 0.05776 0.14592 -0.15838 -0.13702 127 3S 0.24739 0.12022 -0.03670 -0.09626 -0.38049 128 3PX 0.02276 -0.28189 -0.27188 0.31592 0.48867 129 3PY 0.50121 -0.34052 -0.07024 -0.64342 0.55975 130 3PZ -0.09856 -0.11698 -0.24103 0.47746 0.39479 131 4XX -0.01858 -0.01566 0.00731 0.02496 -0.00748 132 4YY 0.05383 0.00829 0.01427 -0.06543 -0.03104 133 4ZZ -0.01853 0.00026 -0.01550 0.01610 0.01499 134 4XY -0.01118 0.00920 0.01495 0.03493 -0.00993 135 4XZ 0.01929 0.01859 0.00465 -0.02931 -0.03333 136 4YZ -0.00130 0.00669 0.01440 0.03397 -0.00648 137 17 H 1S -0.05005 -0.00948 -0.15020 0.03702 0.02389 138 2S -0.05664 0.08796 -0.01945 0.23088 -0.03205 139 18 H 1S -0.04357 -0.01088 -0.09631 0.10367 -0.02474 140 2S 0.00570 0.09285 -0.08774 0.14016 0.04389 141 19 O 1S 0.00070 0.00089 0.00392 0.00281 0.00559 142 2S -0.14418 -0.07608 -0.02416 -0.12859 -0.01194 143 2PX -0.02906 -0.06697 0.01762 0.02363 -0.08602 144 2PY 0.05429 -0.03333 0.03973 -0.12466 -0.05809 145 2PZ -0.11884 -0.08436 0.00201 -0.03881 0.05790 146 3S 0.41911 -0.11920 0.05891 0.22964 -0.23275 147 3PX 0.02778 0.06913 -0.02946 -0.00900 0.13488 148 3PY -0.09438 0.04852 0.06802 -0.04125 0.00771 149 3PZ 0.04500 0.16735 -0.01204 0.04076 0.02852 150 4XX -0.04412 -0.04159 0.00667 -0.04045 -0.03516 151 4YY -0.01074 -0.01307 -0.00891 -0.03628 0.01871 152 4ZZ -0.05698 -0.04121 -0.00433 -0.04199 0.00241 153 4XY -0.02335 -0.03605 0.00069 -0.02321 -0.00375 154 4XZ -0.02184 -0.05876 0.01144 -0.00162 -0.02439 155 4YZ -0.01655 -0.02165 0.00409 -0.00721 -0.00299 156 20 O 1S 0.00071 -0.00088 0.00393 0.00281 -0.00559 157 2S -0.14509 0.07434 -0.02415 -0.12860 0.01186 158 2PX -0.02986 0.06662 0.01762 0.02360 0.08602 159 2PY -0.05390 -0.03396 -0.03973 0.12467 -0.05797 160 2PZ -0.11986 0.08295 0.00201 -0.03877 -0.05791 161 3S 0.41768 0.12416 0.05884 0.22969 0.23280 162 3PX 0.02862 -0.06878 -0.02943 -0.00900 -0.13485 163 3PY 0.09378 0.04962 -0.06803 0.04129 0.00769 164 3PZ 0.04702 -0.16678 -0.01203 0.04072 -0.02847 165 4XX -0.04462 0.04106 0.00667 -0.04046 0.03513 166 4YY -0.01090 0.01294 -0.00890 -0.03627 -0.01874 167 4ZZ -0.05747 0.04053 -0.00432 -0.04198 -0.00243 168 4XY 0.02379 -0.03577 -0.00069 0.02320 -0.00373 169 4XZ -0.02254 0.05850 0.01144 -0.00161 0.02439 170 4YZ 0.01681 -0.02146 -0.00409 0.00720 -0.00298 171 21 C 1S -0.01339 -0.00008 -0.00393 -0.00911 0.00000 172 2S 0.13392 0.00078 0.01476 0.00605 -0.00001 173 2PX -0.31964 -0.00191 -0.04695 -0.11429 -0.00003 174 2PY -0.00171 0.28184 0.00000 0.00002 0.00406 175 2PZ -0.28016 -0.00163 -0.03448 -0.08446 -0.00001 176 3S -0.20418 -0.00117 0.07412 0.04479 0.00005 177 3PX 1.23000 0.00732 0.08588 0.44169 0.00014 178 3PY 0.00280 -0.46357 0.00000 -0.00005 -0.04099 179 3PZ 0.95387 0.00559 0.09766 0.31139 0.00006 180 4XX 0.02724 0.00016 -0.00285 0.01225 0.00000 181 4YY -0.03110 -0.00018 0.00298 0.02450 0.00001 182 4ZZ -0.03339 -0.00020 -0.00042 -0.05074 -0.00002 183 4XY -0.00001 0.00163 0.00000 0.00000 -0.00913 184 4XZ 0.03159 0.00019 0.00663 0.01389 0.00001 185 4YZ 0.00012 -0.02011 0.00000 0.00000 0.00020 186 22 H 1S -0.20351 -0.00122 -0.03742 -0.10418 -0.00005 187 2S -0.10948 -0.00067 0.00857 -0.05199 -0.00003 188 23 H 1S -0.23747 -0.00142 -0.02162 -0.21994 -0.00008 189 2S -0.56468 -0.00333 -0.08102 -0.10697 -0.00002 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69177 0.72548 0.73815 1 1 C 1S 0.02706 -0.01105 0.00308 -0.00261 0.01282 2 2S -0.03193 -0.07466 -0.11112 -0.06393 -0.01150 3 2PX -0.20964 -0.42530 0.03914 0.10110 -0.28297 4 2PY 0.11674 -0.02751 0.03271 0.01846 0.22122 5 2PZ 0.17572 0.32686 -0.09946 -0.03106 0.05323 6 3S 0.27775 0.34001 -0.06816 -0.21052 0.31270 7 3PX 0.34105 0.67916 0.04640 -0.30896 0.49909 8 3PY -0.37549 -0.37670 0.06226 -0.11396 -0.00537 9 3PZ -0.24944 -0.65722 0.30867 0.15547 -0.61340 10 4XX -0.00579 0.00643 0.00540 0.00329 -0.00989 11 4YY 0.02392 0.00064 -0.01210 -0.01484 0.02903 12 4ZZ 0.01605 -0.01298 -0.00242 -0.00506 0.00717 13 4XY -0.00470 -0.00628 -0.00836 -0.00299 0.00715 14 4XZ 0.04812 0.00093 -0.02597 -0.00398 0.00670 15 4YZ 0.00861 -0.00426 0.05507 0.02041 0.01717 16 2 C 1S -0.01398 -0.00843 0.01428 -0.00264 -0.00060 17 2S 0.21853 0.01757 -0.19789 0.20496 -0.02614 18 2PX -0.26829 0.02133 -0.00014 -0.60132 0.31967 19 2PY -0.18286 0.00739 0.30000 0.00465 -0.13152 20 2PZ 0.06294 -0.03476 0.04322 -0.05538 -0.20335 21 3S -0.74027 -0.24387 0.42970 -0.65688 -0.46607 22 3PX 0.39136 -0.13877 -0.38500 1.28394 -0.57649 23 3PY 0.61126 0.01740 -0.67406 -0.02733 0.44591 24 3PZ 0.24669 0.38551 0.09343 0.44619 -0.10164 25 4XX 0.00163 0.01037 -0.01113 -0.01102 -0.01415 26 4YY -0.01558 -0.00525 0.03445 0.03788 0.00750 27 4ZZ 0.01442 -0.00481 -0.01712 -0.00589 -0.01533 28 4XY 0.00391 0.02114 -0.01552 0.00185 -0.02189 29 4XZ -0.03870 -0.02206 -0.00298 -0.00527 -0.01398 30 4YZ -0.01260 0.02804 0.00586 -0.01375 -0.01521 31 3 C 1S 0.01397 0.00842 0.01429 -0.00263 0.00059 32 2S -0.21849 -0.01743 -0.19794 0.20499 0.02587 33 2PX 0.26828 -0.02129 -0.00018 -0.60151 -0.31937 34 2PY -0.18281 0.00760 -0.29998 -0.00470 -0.13175 35 2PZ -0.06300 0.03473 0.04332 -0.05527 0.20375 36 3S 0.74015 0.24352 0.43018 -0.65653 0.46683 37 3PX -0.39124 0.13890 -0.38478 1.28417 0.57586 38 3PY 0.61112 0.01686 0.67413 0.02756 0.44663 39 3PZ -0.24654 -0.38563 0.09322 0.44622 0.10075 40 4XX -0.00162 -0.01036 -0.01113 -0.01101 0.01416 41 4YY 0.01557 0.00522 0.03445 0.03788 -0.00752 42 4ZZ -0.01441 0.00482 -0.01711 -0.00587 0.01529 43 4XY 0.00391 0.02113 0.01554 -0.00186 -0.02190 44 4XZ 0.03870 0.02207 -0.00296 -0.00525 0.01397 45 4YZ -0.01260 0.02804 -0.00585 0.01374 -0.01526 46 4 C 1S -0.02706 0.01105 0.00309 -0.00262 -0.01279 47 2S 0.03192 0.07474 -0.11109 -0.06390 0.01145 48 2PX 0.20962 0.42526 0.03949 0.10131 0.28316 49 2PY 0.11671 -0.02754 -0.03270 -0.01836 0.22138 50 2PZ -0.17570 -0.32679 -0.09970 -0.03116 -0.05312 51 3S -0.27777 -0.33991 -0.06837 -0.21080 -0.31240 52 3PX -0.34103 -0.67921 0.04584 -0.30930 -0.49918 53 3PY -0.37540 -0.37658 -0.06238 0.11395 -0.00578 54 3PZ 0.24942 0.65696 0.30935 0.15596 0.61333 55 4XX 0.00580 -0.00644 0.00539 0.00330 0.00986 56 4YY -0.02392 -0.00064 -0.01210 -0.01486 -0.02901 57 4ZZ -0.01606 0.01299 -0.00241 -0.00507 -0.00715 58 4XY -0.00471 -0.00629 0.00836 0.00299 0.00715 59 4XZ -0.04811 -0.00090 -0.02598 -0.00399 -0.00669 60 4YZ 0.00862 -0.00422 -0.05507 -0.02040 0.01718 61 5 H 1S 0.12496 -0.04828 0.07858 -0.01076 0.11898 62 2S -0.07853 0.20194 -0.22957 -0.01104 0.02314 63 6 H 1S -0.12500 0.04824 0.07860 -0.01082 -0.11881 64 2S 0.07855 -0.20178 -0.22974 -0.01109 -0.02326 65 7 C 1S 0.00301 0.01236 0.01252 0.01722 -0.00356 66 2S 0.14489 -0.01084 -0.24294 0.17813 -0.30953 67 2PX 0.25110 0.24591 -0.00235 0.08642 -0.33623 68 2PY -0.09193 0.03585 -0.19383 0.05981 0.35318 69 2PZ 0.00411 -0.02748 -0.30357 -0.10745 0.10838 70 3S -0.82823 -0.15689 0.58327 -0.73278 1.81397 71 3PX -0.69244 -0.66927 0.20377 -0.10488 0.96937 72 3PY 0.46507 -0.11388 0.42043 -0.34491 -1.05986 73 3PZ -0.46834 -0.05556 0.52442 -0.00376 0.36070 74 4XX 0.01583 -0.02127 0.02834 -0.00626 -0.02782 75 4YY -0.01912 0.00451 -0.00311 0.01199 0.05514 76 4ZZ 0.00199 0.00773 -0.03120 0.02418 -0.01515 77 4XY -0.00552 -0.00003 0.01236 -0.04183 0.01506 78 4XZ -0.01721 -0.01094 0.01008 -0.00442 0.00246 79 4YZ 0.00196 -0.00792 -0.01283 -0.01986 0.00174 80 8 H 1S -0.03775 0.14249 0.09275 0.15543 0.00466 81 2S -0.30783 -0.04329 -0.05782 0.10471 0.30465 82 9 C 1S -0.00302 -0.01237 0.01251 0.01722 0.00355 83 2S -0.14491 0.01095 -0.24291 0.17827 0.30949 84 2PX -0.25113 -0.24593 -0.00243 0.08658 0.33628 85 2PY -0.09193 0.03576 0.19389 -0.05965 0.35316 86 2PZ -0.00408 0.02768 -0.30361 -0.10755 -0.10831 87 3S 0.82832 0.15673 0.58335 -0.73348 -1.81389 88 3PX 0.69244 0.66915 0.20403 -0.10528 -0.96932 89 3PY 0.46504 -0.11376 -0.42041 0.34450 -1.05988 90 3PZ 0.46832 0.05521 0.52451 -0.00371 -0.36088 91 4XX -0.01584 0.02125 0.02836 -0.00624 0.02785 92 4YY 0.01912 -0.00450 -0.00311 0.01197 -0.05515 93 4ZZ -0.00199 -0.00771 -0.03120 0.02418 0.01513 94 4XY -0.00552 -0.00004 -0.01236 0.04184 0.01502 95 4XZ 0.01721 0.01093 0.01009 -0.00442 -0.00250 96 4YZ 0.00195 -0.00794 0.01282 0.01985 0.00168 97 10 H 1S 0.03768 -0.14261 0.09266 0.15540 -0.00498 98 2S 0.30783 0.04329 -0.05775 0.10470 -0.30441 99 11 H 1S 0.00795 0.11803 0.09503 0.08245 -0.11913 100 2S 0.08407 -0.02841 0.18090 -0.03269 0.15575 101 12 H 1S -0.00799 -0.11810 0.09496 0.08249 0.11904 102 2S -0.08412 0.02826 0.18094 -0.03282 -0.15539 103 13 C 1S -0.03344 0.01268 0.00232 0.02057 -0.00227 104 2S 0.36318 -0.14244 -0.06156 -0.07657 0.02994 105 2PX 0.18182 -0.05327 -0.11956 -0.02744 0.17431 106 2PY 0.43150 -0.38022 -0.03953 0.27250 0.05965 107 2PZ 0.18928 -0.00892 0.21922 -0.14513 0.11644 108 3S -1.35452 0.49369 -0.19850 0.88294 -0.04560 109 3PX -0.73034 0.17916 0.18226 0.18421 -0.57264 110 3PY -1.10585 1.17794 0.02602 -0.60387 -0.56072 111 3PZ -0.70739 0.22616 -0.55613 0.47771 -0.48974 112 4XX 0.00854 -0.02161 0.02303 0.02160 0.01862 113 4YY -0.03530 0.03474 -0.01660 0.01567 -0.00759 114 4ZZ 0.01897 -0.01538 -0.02915 -0.00282 -0.01239 115 4XY 0.00597 -0.00590 0.08187 -0.00065 0.00119 116 4XZ -0.00446 -0.02043 -0.01862 0.04491 0.02132 117 4YZ 0.00853 0.00060 -0.01215 -0.02206 -0.00450 118 14 H 1S -0.08928 0.09935 -0.11470 0.01204 -0.17252 119 2S -0.27917 0.27605 -0.11285 0.12614 -0.24110 120 15 H 1S -0.16702 0.09437 0.26511 0.14315 -0.00006 121 2S -0.29319 0.23799 -0.07187 -0.08456 -0.29293 122 16 C 1S 0.03344 -0.01269 0.00232 0.02057 0.00224 123 2S -0.36319 0.14247 -0.06152 -0.07660 -0.02996 124 2PX -0.18185 0.05330 -0.11956 -0.02760 -0.17404 125 2PY 0.43150 -0.38020 0.03933 -0.27250 0.05977 126 2PZ -0.18930 0.00875 0.21914 -0.14523 -0.11629 127 3S 1.35461 -0.49365 -0.19869 0.88300 0.04520 128 3PX 0.73044 -0.17916 0.18219 0.18473 0.57177 129 3PY -1.10593 1.17786 -0.02547 0.60367 -0.56083 130 3PZ 0.70740 -0.22572 -0.55607 0.47810 0.48909 131 4XX -0.00854 0.02159 0.02302 0.02159 -0.01867 132 4YY 0.03529 -0.03474 -0.01661 0.01566 0.00761 133 4ZZ -0.01896 0.01540 -0.02913 -0.00281 0.01238 134 4XY 0.00598 -0.00585 -0.08187 0.00065 0.00116 135 4XZ 0.00446 0.02044 -0.01862 0.04490 -0.02133 136 4YZ 0.00855 0.00058 0.01216 0.02206 -0.00457 137 17 H 1S 0.08926 -0.09927 -0.11470 0.01215 0.17246 138 2S 0.27923 -0.27597 -0.11294 0.12627 0.24071 139 18 H 1S 0.16703 -0.09453 0.26505 0.14313 -0.00019 140 2S 0.29324 -0.23791 -0.07194 -0.08439 0.29266 141 19 O 1S -0.00306 -0.00532 0.00254 -0.01048 0.00591 142 2S -0.08957 -0.08655 0.03185 0.03917 0.05299 143 2PX 0.07769 0.11961 -0.13645 0.13296 -0.06776 144 2PY 0.03026 0.05696 -0.09916 0.07875 -0.01605 145 2PZ -0.01282 -0.13673 0.09673 -0.01338 0.01190 146 3S 0.51422 0.46031 -0.39340 0.21362 -0.50772 147 3PX -0.13523 -0.12471 0.21859 -0.22017 0.19597 148 3PY -0.08221 -0.06047 0.05733 -0.05992 0.10746 149 3PZ -0.06454 0.00463 0.05050 -0.05638 0.12980 150 4XX -0.01616 -0.00965 -0.03324 0.01996 0.01823 151 4YY -0.02508 -0.03831 0.02545 0.01238 -0.00103 152 4ZZ -0.01865 -0.02238 0.01076 -0.00366 0.02304 153 4XY 0.00929 0.00120 -0.00982 0.00298 -0.02224 154 4XZ 0.01857 0.00571 -0.04168 -0.00043 -0.02490 155 4YZ 0.02211 0.01684 -0.00349 0.02437 -0.04002 156 20 O 1S 0.00306 0.00532 0.00254 -0.01048 -0.00590 157 2S 0.08953 0.08649 0.03192 0.03918 -0.05294 158 2PX -0.07769 -0.11954 -0.13653 0.13296 0.06778 159 2PY 0.03029 0.05694 0.09919 -0.07877 -0.01600 160 2PZ 0.01280 0.13665 0.09682 -0.01336 -0.01198 161 3S -0.51415 -0.46004 -0.39368 0.21374 0.50752 162 3PX 0.13523 0.12461 0.21865 -0.22023 -0.19591 163 3PY -0.08222 -0.06043 -0.05738 0.05996 0.10739 164 3PZ 0.06455 -0.00466 0.05046 -0.05646 -0.12982 165 4XX 0.01615 0.00966 -0.03324 0.01996 -0.01823 166 4YY 0.02507 0.03828 0.02548 0.01240 0.00103 167 4ZZ 0.01864 0.02236 0.01078 -0.00366 -0.02299 168 4XY 0.00929 0.00120 0.00983 -0.00299 -0.02224 169 4XZ -0.01857 -0.00569 -0.04168 -0.00042 0.02494 170 4YZ 0.02211 0.01685 0.00350 -0.02439 -0.03998 171 21 C 1S 0.00000 0.00000 0.00619 0.02053 0.00000 172 2S 0.00000 0.00003 -0.09205 0.00951 0.00001 173 2PX -0.00001 0.00001 -0.01958 -0.03797 0.00003 174 2PY 0.01457 0.05929 0.00002 0.00001 0.04079 175 2PZ -0.00002 -0.00007 0.15462 0.04683 -0.00009 176 3S 0.00002 0.00000 0.06217 -0.10415 0.00002 177 3PX 0.00004 -0.00007 0.30955 -0.03023 -0.00022 178 3PY -0.01168 -0.09546 -0.00005 -0.00005 -0.17811 179 3PZ 0.00006 0.00020 -0.41095 -0.24275 0.00032 180 4XX 0.00000 0.00000 0.00406 -0.01178 0.00003 181 4YY 0.00000 0.00001 -0.02021 -0.00829 0.00001 182 4ZZ -0.00001 -0.00001 0.01101 0.04668 -0.00003 183 4XY 0.00649 0.01354 0.00000 0.00000 -0.00509 184 4XZ 0.00000 -0.00002 0.05214 0.01092 -0.00006 185 4YZ 0.00623 -0.00342 0.00000 0.00000 -0.00594 186 22 H 1S -0.00003 0.00005 -0.20244 0.11889 0.00021 187 2S 0.00001 0.00006 -0.17286 -0.04199 0.00001 188 23 H 1S -0.00003 -0.00008 0.13354 0.27278 -0.00018 189 2S -0.00003 -0.00004 0.03664 -0.00113 0.00004 86 87 88 89 90 V V V V V Eigenvalues -- 0.74709 0.76305 0.80486 0.81302 0.82474 1 1 C 1S -0.01221 -0.02003 -0.02024 0.01431 0.00355 2 2S 0.02233 0.21875 0.05085 -0.07754 -0.04123 3 2PX -0.22125 -0.07119 -0.06547 0.17873 -0.09735 4 2PY 0.11382 0.16100 0.17426 -0.23612 -0.00297 5 2PZ 0.05028 -0.20232 0.02544 -0.05898 -0.06327 6 3S 0.27167 -0.95301 0.57512 0.97434 -0.19764 7 3PX 0.17025 0.23207 0.28364 -0.25685 0.19303 8 3PY -0.25392 -0.45437 -0.64311 0.65060 -0.08946 9 3PZ -0.39468 0.45503 -0.66257 -0.05482 0.20519 10 4XX 0.02253 0.02451 0.00098 -0.04548 0.00857 11 4YY -0.01613 -0.00379 0.02835 0.01700 -0.00641 12 4ZZ -0.00168 -0.02143 -0.02642 0.02661 -0.00917 13 4XY -0.00061 0.02102 0.00257 -0.02251 0.01102 14 4XZ -0.00213 0.00216 -0.01637 0.00747 0.01046 15 4YZ -0.05012 0.05558 -0.00008 -0.02726 0.02499 16 2 C 1S 0.01329 0.00256 0.01210 -0.01071 -0.00455 17 2S 0.02108 0.13453 -0.15460 0.27156 -0.12685 18 2PX 0.05436 0.03452 0.34002 -0.02894 0.08317 19 2PY -0.28883 -0.10285 0.08670 -0.12306 0.03061 20 2PZ -0.05047 -0.55749 -0.16222 0.18856 -0.06286 21 3S -0.25835 0.13583 0.58132 -0.73562 0.49440 22 3PX -0.13961 0.12672 -1.21183 0.01499 -0.14547 23 3PY 1.04305 -0.00951 -0.02337 0.13520 -0.11007 24 3PZ -0.15821 1.26013 -0.06877 -0.78527 0.23286 25 4XX 0.01097 -0.03178 0.02418 -0.00885 0.00132 26 4YY -0.03195 0.02715 -0.03337 0.01843 -0.01717 27 4ZZ 0.01937 0.03468 0.01519 -0.00202 0.00396 28 4XY -0.00147 -0.00036 0.01275 0.00434 -0.00288 29 4XZ 0.00288 0.00951 0.01783 0.00125 -0.00678 30 4YZ -0.00552 -0.04401 0.00464 0.01691 -0.00798 31 3 C 1S 0.01329 0.00256 -0.01210 -0.01070 -0.00455 32 2S 0.02112 0.13461 0.15470 0.27160 -0.12686 33 2PX 0.05414 0.03438 -0.34002 -0.02897 0.08319 34 2PY 0.28870 0.10282 0.08670 0.12306 -0.03059 35 2PZ -0.05031 -0.55734 0.16219 0.18848 -0.06278 36 3S -0.25801 0.13564 -0.58158 -0.73603 0.49449 37 3PX -0.13924 0.12705 1.21172 0.01514 -0.14560 38 3PY -1.04263 0.00943 -0.02332 -0.13542 0.11003 39 3PZ -0.15824 1.26011 0.06883 -0.78510 0.23258 40 4XX 0.01098 -0.03176 -0.02418 -0.00883 0.00132 41 4YY -0.03196 0.02714 0.03336 0.01842 -0.01717 42 4ZZ 0.01939 0.03468 -0.01518 -0.00202 0.00396 43 4XY 0.00145 0.00035 0.01275 -0.00435 0.00288 44 4XZ 0.00290 0.00951 -0.01783 0.00125 -0.00678 45 4YZ 0.00552 0.04400 0.00465 -0.01691 0.00797 46 4 C 1S -0.01222 -0.02004 0.02024 0.01430 0.00356 47 2S 0.02233 0.21872 -0.05083 -0.07750 -0.04126 48 2PX -0.22102 -0.07106 0.06551 0.17881 -0.09735 49 2PY -0.11368 -0.16085 0.17427 0.23601 0.00302 50 2PZ 0.05022 -0.20228 -0.02548 -0.05892 -0.06325 51 3S 0.27150 -0.95283 -0.57507 0.97468 -0.19758 52 3PX 0.16983 0.23181 -0.28370 -0.25719 0.19307 53 3PY 0.25392 0.45439 -0.64321 -0.65007 0.08920 54 3PZ -0.39416 0.45506 0.66264 -0.05529 0.20517 55 4XX 0.02254 0.02451 -0.00099 -0.04547 0.00856 56 4YY -0.01615 -0.00380 -0.02834 0.01701 -0.00641 57 4ZZ -0.00169 -0.02142 0.02641 0.02660 -0.00917 58 4XY 0.00061 -0.02102 0.00258 0.02251 -0.01102 59 4XZ -0.00213 0.00216 0.01637 0.00748 0.01045 60 4YZ 0.05014 -0.05556 -0.00008 0.02726 -0.02498 61 5 H 1S -0.15954 -0.03614 -0.01139 0.02825 0.08469 62 2S 0.32047 -0.11178 0.43470 -0.21001 -0.17872 63 6 H 1S -0.15964 -0.03620 0.01133 0.02822 0.08469 64 2S 0.32044 -0.11171 -0.43473 -0.20962 -0.17880 65 7 C 1S 0.00482 -0.00630 -0.00772 0.00232 -0.02181 66 2S -0.13215 0.14630 0.06510 0.03746 0.01830 67 2PX -0.01090 -0.16322 0.14947 -0.09578 -0.02935 68 2PY 0.02971 -0.09294 -0.45786 0.11429 -0.01698 69 2PZ -0.02763 0.20280 0.16799 -0.02387 -0.01194 70 3S 0.12746 0.23607 -1.02544 -0.13355 0.06204 71 3PX -0.12397 0.10784 -0.61651 0.23538 0.04035 72 3PY -0.12483 0.32841 1.70504 -0.30820 0.11614 73 3PZ 0.06524 -0.18898 -0.36385 0.14849 -0.05656 74 4XX -0.01211 -0.02361 0.01204 0.02511 -0.04624 75 4YY -0.02134 0.03122 -0.07974 -0.01742 0.01785 76 4ZZ 0.01805 0.00370 0.02497 0.02677 -0.01478 77 4XY -0.07015 0.03951 -0.00314 0.00066 0.00226 78 4XZ 0.02708 0.02694 0.01692 0.05696 -0.05355 79 4YZ -0.05115 -0.01245 -0.01772 -0.02227 0.02976 80 8 H 1S 0.30461 0.03183 0.15995 0.11621 -0.23274 81 2S -0.30887 -0.22558 -0.76532 0.03727 0.12808 82 9 C 1S 0.00483 -0.00630 0.00772 0.00233 -0.02181 83 2S -0.13186 0.14661 -0.06513 0.03752 0.01830 84 2PX -0.01062 -0.16297 -0.14949 -0.09574 -0.02934 85 2PY -0.02941 0.09330 -0.45786 -0.11414 0.01691 86 2PZ -0.02772 0.20274 -0.16797 -0.02380 -0.01201 87 3S 0.12582 0.23432 1.02562 -0.13397 0.06223 88 3PX -0.12477 0.10709 0.61650 0.23513 0.04043 89 3PY 0.12389 -0.32957 1.70499 0.30771 -0.11584 90 3PZ 0.06496 -0.18935 0.36398 0.14820 -0.05627 91 4XX -0.01209 -0.02358 -0.01203 0.02511 -0.04624 92 4YY -0.02139 0.03116 0.07973 -0.01744 0.01786 93 4ZZ 0.01806 0.00372 -0.02497 0.02679 -0.01480 94 4XY 0.07016 -0.03950 -0.00315 -0.00065 -0.00226 95 4XZ 0.02709 0.02694 -0.01691 0.05696 -0.05355 96 4YZ 0.05115 0.01245 -0.01770 0.02227 -0.02976 97 10 H 1S 0.30463 0.03183 -0.15991 0.11629 -0.23278 98 2S -0.30912 -0.22597 0.76527 0.03696 0.12832 99 11 H 1S -0.03191 0.13869 0.02175 0.04552 -0.05992 100 2S -0.43274 -0.05376 -0.10144 0.00556 0.03188 101 12 H 1S -0.03180 0.13881 -0.02177 0.04553 -0.05992 102 2S -0.43291 -0.05378 0.10158 0.00561 0.03192 103 13 C 1S -0.00493 0.02119 0.00062 0.00547 -0.00248 104 2S 0.06882 0.08091 0.01306 0.05600 0.04213 105 2PX -0.04981 -0.18923 0.01354 -0.01739 0.02769 106 2PY -0.14844 0.13637 0.22723 -0.00293 -0.03281 107 2PZ -0.05476 -0.02906 -0.38734 -0.06984 -0.03290 108 3S -0.26771 0.14587 -0.07870 -0.35953 -0.14384 109 3PX 0.21965 0.65381 0.23001 -0.01004 -0.03121 110 3PY 0.45949 -0.15031 -1.04913 0.17391 0.05974 111 3PZ 0.30515 0.14123 1.30879 0.19107 -0.01574 112 4XX 0.00633 0.02778 0.04700 0.02608 0.00364 113 4YY -0.01690 0.00218 -0.01877 -0.00964 0.00598 114 4ZZ 0.01475 0.00979 -0.02142 -0.00799 -0.00603 115 4XY -0.04705 0.00060 0.00243 -0.00567 0.01018 116 4XZ -0.01873 0.00568 0.01295 -0.00610 -0.01203 117 4YZ -0.02498 -0.04250 -0.01033 -0.00552 -0.01623 118 14 H 1S 0.01811 0.08876 -0.17663 -0.00370 -0.05373 119 2S 0.26077 0.15210 0.54926 0.21724 0.07977 120 15 H 1S -0.05703 0.24702 0.19035 0.11705 0.02705 121 2S 0.20344 0.20502 -0.36144 -0.02037 -0.04377 122 16 C 1S -0.00493 0.02120 -0.00061 0.00547 -0.00248 123 2S 0.06880 0.08094 -0.01305 0.05604 0.04211 124 2PX -0.04998 -0.18931 -0.01354 -0.01740 0.02764 125 2PY 0.14847 -0.13633 0.22719 0.00295 0.03277 126 2PZ -0.05478 -0.02908 0.38738 -0.06984 -0.03288 127 3S -0.26770 0.14564 0.07861 -0.35981 -0.14377 128 3PX 0.22023 0.65403 -0.23008 -0.01005 -0.03104 129 3PY -0.45983 0.15006 -1.04907 -0.17399 -0.05953 130 3PZ 0.30534 0.14124 -1.30887 0.19097 -0.01569 131 4XX 0.00633 0.02778 -0.04700 0.02609 0.00363 132 4YY -0.01691 0.00218 0.01877 -0.00963 0.00598 133 4ZZ 0.01475 0.00980 0.02143 -0.00800 -0.00602 134 4XY 0.04705 -0.00060 0.00244 0.00566 -0.01018 135 4XZ -0.01874 0.00567 -0.01295 -0.00612 -0.01203 136 4YZ 0.02497 0.04250 -0.01035 0.00552 0.01623 137 17 H 1S 0.01822 0.08885 0.17672 -0.00374 -0.05368 138 2S 0.26087 0.15217 -0.54931 0.21729 0.07971 139 18 H 1S -0.05702 0.24701 -0.19034 0.11710 0.02702 140 2S 0.20370 0.20516 0.36152 -0.02037 -0.04371 141 19 O 1S -0.01075 0.00577 0.00410 0.00802 -0.00382 142 2S -0.03448 -0.02257 -0.03045 -0.18144 0.17791 143 2PX -0.04302 -0.07618 -0.01807 -0.19286 0.17578 144 2PY 0.16258 -0.08070 0.01317 -0.04393 0.02572 145 2PZ 0.07633 0.00936 0.00091 -0.07579 0.20050 146 3S 0.25863 -0.07809 0.13723 0.00563 -0.14751 147 3PX -0.05326 0.11353 0.10038 0.26610 -0.11899 148 3PY -0.19188 0.03884 -0.12403 0.23152 -0.13601 149 3PZ 0.04968 0.02484 0.02616 -0.06393 -0.31848 150 4XX -0.00695 0.00829 -0.01902 -0.04718 0.07344 151 4YY 0.02046 -0.01746 0.02966 -0.06179 0.06072 152 4ZZ -0.04610 -0.01042 -0.01716 -0.05523 0.03658 153 4XY 0.01373 -0.00861 0.03109 0.02248 -0.03531 154 4XZ -0.03087 0.00710 0.00349 -0.03576 -0.00759 155 4YZ 0.03916 -0.01439 0.01024 0.03353 0.02396 156 20 O 1S -0.01075 0.00576 -0.00410 0.00802 -0.00382 157 2S -0.03451 -0.02265 0.03043 -0.18146 0.17792 158 2PX -0.04297 -0.07613 0.01799 -0.19284 0.17578 159 2PY -0.16261 0.08069 0.01315 0.04393 -0.02573 160 2PZ 0.07632 0.00935 -0.00091 -0.07582 0.20051 161 3S 0.25900 -0.07763 -0.13726 0.00578 -0.14759 162 3PX -0.05343 0.11338 -0.10027 0.26606 -0.11896 163 3PY 0.19197 -0.03875 -0.12404 -0.23148 0.13600 164 3PZ 0.04957 0.02476 -0.02616 -0.06394 -0.31848 165 4XX -0.00696 0.00826 0.01901 -0.04718 0.07344 166 4YY 0.02047 -0.01746 -0.02967 -0.06178 0.06072 167 4ZZ -0.04612 -0.01045 0.01716 -0.05525 0.03658 168 4XY -0.01375 0.00859 0.03108 -0.02248 0.03532 169 4XZ -0.03084 0.00711 -0.00348 -0.03576 -0.00759 170 4YZ -0.03919 0.01436 0.01024 -0.03354 -0.02396 171 21 C 1S -0.01027 -0.01308 -0.00001 -0.03638 0.04840 172 2S -0.06041 0.09783 0.00000 -0.29449 0.17742 173 2PX -0.10443 0.07455 0.00004 0.33815 0.11388 174 2PY 0.00001 0.00001 0.00342 0.00001 0.00002 175 2PZ 0.25451 -0.04916 -0.00002 -0.54426 -0.68810 176 3S 0.01755 -0.15512 0.00000 0.67905 -0.44913 177 3PX 0.65962 -0.20895 -0.00004 -0.61411 -0.35082 178 3PY -0.00008 -0.00004 -0.07795 -0.00003 -0.00003 179 3PZ -0.78217 0.14698 0.00008 1.32605 1.42385 180 4XX -0.05426 -0.01382 -0.00001 -0.05375 -0.04496 181 4YY -0.05374 0.03185 0.00000 -0.02644 0.01357 182 4ZZ 0.06081 -0.01815 0.00000 0.01008 0.11149 183 4XY -0.00001 0.00000 0.01158 0.00000 0.00000 184 4XZ 0.11369 -0.00886 0.00000 0.06830 0.07692 185 4YZ -0.00001 0.00000 0.01395 0.00000 0.00000 186 22 H 1S -0.42942 -0.10605 -0.00007 -0.53920 -0.10198 187 2S -0.18985 0.23687 0.00009 1.03415 1.09345 188 23 H 1S 0.33013 -0.14069 -0.00004 0.00711 0.76015 189 2S -0.03552 0.06885 -0.00003 -1.06661 -1.32160 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84782 0.84911 0.85912 0.86660 1 1 C 1S -0.01250 -0.01449 0.01500 0.00235 -0.02009 2 2S 0.25392 0.11413 0.04187 0.05279 0.19903 3 2PX -0.03025 0.02879 -0.33329 -0.01734 0.18894 4 2PY -0.35213 0.15272 -0.43404 -0.10251 0.09685 5 2PZ 0.04055 0.08961 -0.27542 -0.19367 0.45530 6 3S -1.50832 -0.57202 -1.45214 0.40612 0.16840 7 3PX 0.19907 -0.11655 1.39336 0.03489 -0.57354 8 3PY 0.79543 -0.33550 1.94917 0.34587 -0.59494 9 3PZ 0.26970 -0.12727 1.49219 0.25187 -1.43827 10 4XX 0.01685 0.01189 0.01004 -0.03513 0.01871 11 4YY -0.04398 0.00430 -0.06330 0.01873 0.03643 12 4ZZ 0.02807 -0.01554 0.01934 0.01811 -0.00623 13 4XY -0.00168 0.00060 -0.00844 -0.02050 -0.01834 14 4XZ 0.02264 -0.01510 0.00484 -0.01952 -0.03007 15 4YZ 0.00641 -0.00050 -0.00571 0.00660 -0.04853 16 2 C 1S -0.01294 0.01210 -0.00767 0.00056 -0.02484 17 2S 0.06634 -0.00506 -0.06927 0.09014 0.23058 18 2PX -0.13256 -0.14528 0.24996 -0.02732 0.02279 19 2PY -0.00024 0.17010 0.24164 -0.04599 0.23532 20 2PZ -0.00498 -0.02384 0.16203 0.01894 0.12383 21 3S -0.32098 -0.21210 1.44455 -0.06076 -0.78223 22 3PX 0.48954 0.32529 -1.39686 -0.19573 -0.30422 23 3PY -0.28823 -0.27543 -1.22502 0.00074 -0.25871 24 3PZ 0.74792 0.39150 -0.48578 -0.32997 -0.36027 25 4XX -0.03973 0.01099 -0.01073 0.01118 0.05055 26 4YY 0.04020 0.01004 -0.00024 -0.00271 -0.08247 27 4ZZ -0.01086 -0.00434 0.03241 0.00406 0.03979 28 4XY -0.00201 0.00964 -0.03195 -0.01348 -0.00922 29 4XZ -0.03136 -0.00028 0.00021 0.00556 0.00511 30 4YZ -0.00530 -0.00710 0.00125 -0.00983 0.04976 31 3 C 1S 0.01294 0.01206 0.00773 0.00057 0.02484 32 2S -0.06635 -0.00541 0.06928 0.09003 -0.23061 33 2PX 0.13265 -0.14402 -0.25068 -0.02717 -0.02280 34 2PY -0.00024 -0.17139 0.24074 0.04587 0.23518 35 2PZ 0.00497 -0.02308 -0.16217 0.01890 -0.12385 36 3S 0.32126 -0.20467 -1.44555 -0.05927 0.78226 37 3PX -0.48959 0.31811 1.39811 -0.19637 0.30443 38 3PY -0.28803 0.28163 -1.22353 0.00029 -0.25839 39 3PZ -0.74793 0.38898 0.48770 -0.32980 0.36067 40 4XX 0.03972 0.01098 0.01078 0.01115 -0.05055 41 4YY -0.04020 0.01000 0.00029 -0.00267 0.08247 42 4ZZ 0.01087 -0.00417 -0.03242 0.00408 -0.03978 43 4XY -0.00201 -0.00948 -0.03198 0.01350 -0.00920 44 4XZ 0.03137 -0.00026 -0.00021 0.00557 -0.00510 45 4YZ -0.00530 0.00708 0.00129 0.00987 0.04976 46 4 C 1S 0.01250 -0.01441 -0.01507 0.00237 0.02009 47 2S -0.25393 0.11428 -0.04126 0.05275 -0.19904 48 2PX 0.03021 0.02717 0.33332 -0.01768 -0.18896 49 2PY -0.35206 -0.15081 -0.43479 0.10283 0.09681 50 2PZ -0.04063 0.08828 0.27572 -0.19420 -0.45521 51 3S 1.50831 -0.57867 1.44936 0.40473 -0.16889 52 3PX -0.19894 -0.10976 -1.39357 0.03622 0.57350 53 3PY 0.79534 0.32661 1.95079 -0.34745 -0.59479 54 3PZ -0.26947 -0.12005 -1.49247 0.25411 1.43829 55 4XX -0.01687 0.01194 -0.01000 -0.03513 -0.01869 56 4YY 0.04399 0.00402 0.06334 0.01867 -0.03643 57 4ZZ -0.02805 -0.01547 -0.01941 0.01812 0.00622 58 4XY -0.00168 -0.00056 -0.00841 0.02050 -0.01837 59 4XZ -0.02264 -0.01510 -0.00494 -0.01950 0.03007 60 4YZ 0.00640 0.00054 -0.00572 -0.00662 -0.04855 61 5 H 1S -0.00725 -0.08615 0.17957 0.01238 -0.32301 62 2S -0.22433 0.33547 -1.42210 -0.26867 1.28248 63 6 H 1S 0.00735 -0.08535 -0.18002 0.01271 0.32304 64 2S 0.22410 0.32882 1.42353 -0.27050 -1.28241 65 7 C 1S 0.01140 0.01839 -0.01119 -0.00751 -0.00192 66 2S -0.20701 -0.10834 0.01761 -0.17918 -0.03708 67 2PX -0.03428 0.28136 0.01681 -0.14917 -0.06434 68 2PY -0.07560 -0.17976 0.09752 0.06857 0.29331 69 2PZ 0.43106 0.18625 -0.20935 -0.07119 -0.13761 70 3S -0.14333 0.27414 0.03016 0.21949 0.57116 71 3PX -0.25694 -0.43995 0.06825 0.38576 0.27753 72 3PY 0.86442 0.36961 -0.06413 -0.12889 -0.85350 73 3PZ -1.63447 -0.45267 0.71946 0.25938 0.42882 74 4XX -0.00627 -0.00613 0.03308 0.03813 0.01769 75 4YY -0.02541 0.00690 0.00859 -0.02731 0.03878 76 4ZZ -0.02271 -0.01031 -0.03381 -0.01443 -0.03353 77 4XY -0.00160 -0.00520 0.01219 -0.00302 0.01093 78 4XZ -0.01041 0.01902 -0.00456 -0.00250 -0.01684 79 4YZ -0.00333 -0.01475 0.00897 -0.03395 0.01821 80 8 H 1S 0.01644 0.09847 -0.22809 0.00684 -0.23064 81 2S -1.13668 -0.48667 0.52083 0.13409 0.63609 82 9 C 1S -0.01141 0.01834 0.01127 -0.00752 0.00193 83 2S 0.20712 -0.10822 -0.01826 -0.17911 0.03724 84 2PX 0.03419 0.28146 -0.01552 -0.14911 0.06453 85 2PY -0.07567 0.17919 0.09836 -0.06840 0.29334 86 2PZ -0.43111 0.18505 0.21018 -0.07122 0.13766 87 3S 0.14304 0.27454 -0.02860 0.21893 -0.57145 88 3PX 0.25710 -0.43947 -0.07017 0.38552 -0.27789 89 3PY 0.86457 -0.36882 -0.06592 0.12821 -0.85354 90 3PZ 1.63468 -0.44840 -0.72144 0.25946 -0.42905 91 4XX 0.00629 -0.00596 -0.03309 0.03814 -0.01771 92 4YY 0.02541 0.00696 -0.00857 -0.02734 -0.03876 93 4ZZ 0.02272 -0.01047 0.03374 -0.01442 0.03353 94 4XY -0.00161 0.00514 0.01221 0.00302 0.01094 95 4XZ 0.01041 0.01900 0.00463 -0.00249 0.01684 96 4YZ -0.00334 0.01471 0.00906 0.03396 0.01817 97 10 H 1S -0.01647 0.09733 0.22850 0.00687 0.23063 98 2S 1.13696 -0.48359 -0.52304 0.13393 -0.63614 99 11 H 1S -0.00290 -0.01738 0.15599 0.01228 0.27999 100 2S -0.03427 0.18652 -0.62672 0.04686 -0.68909 101 12 H 1S 0.00289 -0.01655 -0.15612 0.01228 -0.28004 102 2S 0.03432 0.18316 0.62783 0.04658 0.68932 103 13 C 1S -0.00709 -0.00209 0.00894 0.01126 -0.00079 104 2S 0.15879 -0.23657 -0.11084 0.18733 -0.05352 105 2PX 0.38891 -0.16797 -0.00388 -0.39033 0.18629 106 2PY -0.22262 0.09767 0.18043 -0.04245 0.14432 107 2PZ -0.24040 0.31152 -0.15212 0.28291 -0.18843 108 3S -0.14450 0.88375 0.87519 -0.76115 0.07386 109 3PX -1.39301 0.18045 0.25643 0.62058 -0.42794 110 3PY 1.09175 -0.43546 -0.93126 0.32902 -0.51511 111 3PZ 0.41642 -0.46007 1.14832 -0.36814 0.85214 112 4XX -0.01276 -0.06151 -0.03307 -0.02710 0.00382 113 4YY 0.02648 -0.00713 -0.02134 0.00217 -0.01359 114 4ZZ 0.00693 0.03935 0.06748 0.05606 0.00072 115 4XY 0.00452 -0.04185 -0.00458 -0.07054 0.01467 116 4XZ 0.00589 0.02799 0.04343 -0.02891 0.00052 117 4YZ -0.00808 0.08284 0.00633 0.03935 0.00628 118 14 H 1S -0.09507 0.28464 0.15689 0.37605 0.01479 119 2S 0.65389 -0.85485 0.07049 -0.43514 0.42650 120 15 H 1S -0.05971 -0.34735 -0.12534 -0.17126 0.06942 121 2S -0.48234 0.33463 -0.10676 0.85455 -0.56197 122 16 C 1S 0.00708 -0.00205 -0.00894 0.01127 0.00078 123 2S -0.15869 -0.23721 0.10976 0.18726 0.05340 124 2PX -0.38882 -0.16804 0.00282 -0.39042 -0.18606 125 2PY -0.22258 -0.09868 0.17997 0.04244 0.14428 126 2PZ 0.24029 0.31077 0.15382 0.28301 0.18832 127 3S 0.14420 0.88825 -0.87128 -0.76051 -0.07326 128 3PX 1.39292 0.18208 -0.25528 0.62098 0.42748 129 3PY 1.09161 0.44051 -0.92922 -0.32890 -0.51475 130 3PZ -0.41627 -0.45414 -1.15082 -0.36811 -0.85203 131 4XX 0.01277 -0.06165 0.03274 -0.02712 -0.00381 132 4YY -0.02647 -0.00724 0.02130 0.00216 0.01360 133 4ZZ -0.00694 0.03966 -0.06724 0.05610 -0.00075 134 4XY 0.00450 0.04187 -0.00433 0.07055 0.01464 135 4XZ -0.00590 0.02820 -0.04332 -0.02888 -0.00049 136 4YZ -0.00806 -0.08288 0.00589 -0.03936 0.00628 137 17 H 1S 0.09496 0.28542 -0.15521 0.37614 -0.01497 138 2S -0.65358 -0.85451 -0.07499 -0.43543 -0.42639 139 18 H 1S 0.05978 -0.34789 0.12354 -0.17134 -0.06943 140 2S 0.48221 0.33407 0.10891 0.85483 0.56154 141 19 O 1S -0.00563 -0.00135 0.00254 0.00109 -0.00061 142 2S -0.05967 -0.08355 -0.03950 0.04952 0.06784 143 2PX -0.03272 -0.06116 -0.02020 0.04896 -0.04436 144 2PY -0.00383 -0.03334 -0.04188 0.02104 0.01545 145 2PZ 0.10965 0.02570 0.01489 0.00316 0.06112 146 3S 0.44826 0.32635 -0.10601 -0.32780 -0.21270 147 3PX -0.13629 0.03384 0.13983 0.02735 0.06193 148 3PY -0.10129 -0.06215 0.04486 0.04688 0.03200 149 3PZ -0.04458 -0.06612 -0.00038 -0.00489 -0.05706 150 4XX -0.01361 0.00677 -0.03785 -0.04698 0.01165 151 4YY -0.01389 -0.03628 -0.01541 0.05670 -0.00091 152 4ZZ -0.01919 -0.04032 0.01265 0.02835 0.03896 153 4XY 0.01597 -0.01918 -0.01332 0.03677 -0.01762 154 4XZ 0.00866 0.01954 0.00046 -0.02891 0.01099 155 4YZ -0.00541 0.02712 -0.01171 -0.00723 -0.01495 156 20 O 1S 0.00563 -0.00133 -0.00255 0.00109 0.00061 157 2S 0.05966 -0.08370 0.03921 0.04946 -0.06788 158 2PX 0.03273 -0.06127 0.01997 0.04898 0.04432 159 2PY -0.00380 0.03353 -0.04176 -0.02101 0.01547 160 2PZ -0.10970 0.02574 -0.01470 0.00313 -0.06110 161 3S -0.44837 0.32557 0.10731 -0.32769 0.21301 162 3PX 0.13629 0.03462 -0.13966 0.02737 -0.06196 163 3PY -0.10141 0.06190 0.04523 -0.04687 0.03203 164 3PZ 0.04464 -0.06609 0.00002 -0.00487 0.05703 165 4XX 0.01360 0.00659 0.03787 -0.04701 -0.01162 166 4YY 0.01388 -0.03634 0.01530 0.05670 0.00087 167 4ZZ 0.01920 -0.04024 -0.01280 0.02833 -0.03899 168 4XY 0.01596 0.01926 -0.01324 -0.03677 -0.01759 169 4XZ -0.00866 0.01954 -0.00038 -0.02892 -0.01096 170 4YZ -0.00540 -0.02706 -0.01183 0.00723 -0.01496 171 21 C 1S 0.00000 -0.02392 -0.00004 0.02833 -0.00001 172 2S -0.00008 0.31727 0.00067 -0.59447 0.00027 173 2PX -0.00004 0.19440 0.00039 -0.21535 0.00010 174 2PY 0.00076 0.00001 -0.00219 0.00001 -0.00929 175 2PZ 0.00006 -0.19925 -0.00049 -0.11664 0.00003 176 3S 0.00017 -0.61733 -0.00134 1.22569 -0.00055 177 3PX 0.00006 -0.53320 -0.00110 0.50008 -0.00024 178 3PY 0.00698 0.00024 -0.09534 0.00001 0.00536 179 3PZ -0.00009 0.29129 0.00079 0.49317 -0.00018 180 4XX 0.00001 -0.06528 -0.00013 0.07534 -0.00003 181 4YY -0.00001 0.06299 0.00012 -0.11125 0.00005 182 4ZZ -0.00001 0.01436 0.00004 -0.00164 0.00001 183 4XY -0.00331 0.00002 -0.01039 0.00000 -0.00182 184 4XZ -0.00002 0.04602 0.00010 -0.02627 0.00002 185 4YZ 0.00987 -0.00002 0.00671 0.00000 0.00534 186 22 H 1S 0.00009 -0.40964 -0.00080 0.47359 -0.00021 187 2S -0.00019 0.92092 0.00197 -0.78942 0.00039 188 23 H 1S -0.00004 -0.00185 0.00007 0.18050 -0.00005 189 2S 0.00005 -0.02453 -0.00020 -0.75980 0.00029 96 97 98 99 100 V V V V V Eigenvalues -- 0.88231 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02135 0.00681 0.00466 0.00554 -0.00764 2 2S 0.01096 -0.10172 -0.14380 -0.02005 0.32307 3 2PX 0.21913 -0.07783 0.06364 0.00435 0.19870 4 2PY 0.12674 0.24812 -0.09349 0.08474 0.20396 5 2PZ 0.26861 -0.38526 0.18908 -0.05519 0.36308 6 3S 0.25207 -0.06328 1.07457 -0.75875 -0.90239 7 3PX -0.39115 0.32405 -0.35886 -0.05445 -0.50395 8 3PY -0.19445 -1.47905 0.48932 -0.66678 -0.63495 9 3PZ -0.87679 2.04308 -1.23605 0.09966 -0.88013 10 4XX 0.02894 -0.02089 -0.01251 -0.00048 0.02032 11 4YY -0.01101 0.02738 -0.01766 -0.03665 0.00912 12 4ZZ -0.02053 -0.03479 0.04455 0.02692 0.02659 13 4XY -0.03164 0.00487 -0.00551 0.06954 -0.01822 14 4XZ 0.00052 -0.02678 0.00990 0.03463 -0.04271 15 4YZ -0.07046 0.02097 0.00342 0.04746 -0.04592 16 2 C 1S 0.00055 0.01292 0.01885 0.01045 0.01557 17 2S -0.13913 0.06869 -0.36464 -0.13212 -0.01557 18 2PX 0.02537 -0.20299 -0.00446 -0.01510 0.00093 19 2PY -0.21490 0.08409 -0.56233 -0.10854 -0.24433 20 2PZ 0.08236 -0.18597 0.22052 -0.06063 -0.01833 21 3S -0.18029 0.84694 0.34175 0.36005 -0.09766 22 3PX -0.09509 0.71831 -0.49842 0.46819 0.15672 23 3PY 0.76181 -0.45451 1.66244 0.42371 0.79121 24 3PZ -0.45320 1.62376 -1.11085 0.85242 0.22180 25 4XX -0.01883 0.01328 -0.02542 0.01856 -0.00325 26 4YY 0.00704 0.00987 0.06496 0.00387 0.03558 27 4ZZ -0.03110 0.01744 -0.07994 -0.03204 -0.03982 28 4XY 0.02635 -0.00760 0.02749 0.00941 0.00297 29 4XZ -0.02745 0.03114 -0.00586 0.02193 0.03276 30 4YZ 0.01743 -0.05800 0.04535 -0.03357 0.01635 31 3 C 1S 0.00056 -0.01291 -0.01886 0.01044 0.01557 32 2S -0.13936 -0.06865 0.36472 -0.13169 -0.01544 33 2PX 0.02544 0.20295 0.00444 -0.01523 0.00092 34 2PY 0.21522 0.08403 -0.56252 0.10795 0.24428 35 2PZ 0.08243 0.18598 -0.22044 -0.06093 -0.01840 36 3S -0.18010 -0.84705 -0.34221 0.35965 -0.09786 37 3PX -0.09543 -0.71812 0.49800 0.46934 0.15696 38 3PY -0.76281 -0.45443 1.66293 -0.42194 -0.79106 39 3PZ -0.45376 -1.62350 1.10990 0.85431 0.22232 40 4XX -0.01886 -0.01326 0.02540 0.01859 -0.00325 41 4YY 0.00708 -0.00987 -0.06497 0.00382 0.03558 42 4ZZ -0.03114 -0.01745 0.07998 -0.03196 -0.03981 43 4XY -0.02635 -0.00760 0.02749 -0.00939 -0.00297 44 4XZ -0.02746 -0.03113 0.00582 0.02195 0.03277 45 4YZ -0.01745 -0.05798 0.04531 0.03363 -0.01634 46 4 C 1S -0.02135 -0.00681 -0.00467 0.00554 -0.00764 47 2S 0.01086 0.10178 0.14376 -0.01994 0.32311 48 2PX 0.21912 0.07785 -0.06361 0.00429 0.19869 49 2PY -0.12676 0.24806 -0.09344 -0.08493 -0.20403 50 2PZ 0.26868 0.38526 -0.18892 -0.05548 0.36303 51 3S 0.25279 0.06294 -1.07376 -0.75993 -0.90260 52 3PX -0.39127 -0.32429 0.35894 -0.05408 -0.50387 53 3PY 0.19436 -1.47876 0.48862 0.66792 0.63536 54 3PZ -0.87744 -2.04307 1.23573 0.10159 -0.87976 55 4XX 0.02894 0.02089 0.01253 -0.00049 0.02032 56 4YY -0.01103 -0.02739 0.01769 -0.03660 0.00912 57 4ZZ -0.02051 0.03481 -0.04461 0.02686 0.02659 58 4XY 0.03163 0.00483 -0.00543 -0.06955 0.01822 59 4XZ 0.00054 0.02678 -0.00993 0.03461 -0.04270 60 4YZ 0.07045 0.02095 0.00349 -0.04747 0.04592 61 5 H 1S -0.26148 0.04366 -0.03322 0.31309 -0.18755 62 2S 0.83012 -0.58318 0.28889 -0.08037 1.15491 63 6 H 1S -0.26146 -0.04353 0.03279 0.31312 -0.18755 64 2S 0.83024 0.58318 -0.28857 -0.08078 1.15488 65 7 C 1S -0.00489 0.00326 -0.00751 0.00910 -0.00625 66 2S -0.39772 0.14919 -0.03102 -0.21433 0.36035 67 2PX -0.15071 0.05277 -0.00046 0.14324 -0.00953 68 2PY -0.14618 0.11964 0.09806 -0.13283 0.16703 69 2PZ 0.23057 -0.23748 -0.21032 0.18794 -0.25257 70 3S 0.96460 -0.20240 0.52354 0.49969 -0.83106 71 3PX 0.19087 0.11931 0.26778 -0.34781 0.10308 72 3PY 0.39893 -0.54072 -0.67952 0.25374 -0.45283 73 3PZ -0.43042 0.83590 0.78730 -0.44393 0.58993 74 4XX -0.03895 0.01943 0.02125 -0.02172 0.02827 75 4YY -0.01887 0.02140 0.02188 -0.01304 0.01991 76 4ZZ -0.00334 0.00288 -0.02035 0.01892 0.00552 77 4XY -0.02732 0.00249 0.00119 -0.04094 0.04943 78 4XZ -0.00387 0.00819 -0.00982 0.05603 -0.00385 79 4YZ -0.05372 0.00734 0.01586 -0.01927 0.05180 80 8 H 1S 0.14595 -0.06539 -0.15921 0.16352 -0.22159 81 2S -0.76285 0.78352 0.69996 -0.68012 0.92318 82 9 C 1S -0.00489 -0.00326 0.00750 0.00911 -0.00625 83 2S -0.39776 -0.14921 0.03108 -0.21429 0.36046 84 2PX -0.15071 -0.05269 0.00027 0.14326 -0.00952 85 2PY 0.14618 0.11965 0.09802 0.13285 -0.16699 86 2PZ 0.23052 0.23747 0.21025 0.18815 -0.25258 87 3S 0.96482 0.20242 -0.52356 0.49916 -0.83142 88 3PX 0.19089 -0.11945 -0.26738 -0.34800 0.10300 89 3PY -0.39880 -0.54070 -0.67951 -0.25419 0.45268 90 3PZ -0.43019 -0.83596 -0.78714 -0.44472 0.58989 91 4XX -0.03896 -0.01943 -0.02126 -0.02174 0.02827 92 4YY -0.01887 -0.02140 -0.02186 -0.01306 0.01991 93 4ZZ -0.00333 -0.00287 0.02032 0.01894 0.00553 94 4XY 0.02732 0.00250 0.00116 0.04094 -0.04943 95 4XZ -0.00387 -0.00817 0.00975 0.05604 -0.00384 96 4YZ 0.05372 0.00734 0.01586 0.01929 -0.05179 97 10 H 1S 0.14594 0.06544 0.15907 0.16371 -0.22158 98 2S -0.76272 -0.78363 -0.69968 -0.68073 0.92316 99 11 H 1S 0.12052 -0.00807 -0.34313 0.05366 0.27981 100 2S -0.57950 -0.18614 1.46330 -0.38680 -0.70941 101 12 H 1S 0.12033 0.00804 0.34301 0.05396 0.27984 102 2S -0.57864 0.18618 -1.46279 -0.38834 -0.70958 103 13 C 1S 0.00605 0.00290 0.00260 -0.02599 -0.00465 104 2S -0.41331 -0.17278 0.01449 -0.02928 0.19109 105 2PX 0.10063 0.44441 0.05106 0.05759 -0.11024 106 2PY 0.10039 -0.11301 0.07022 -0.01953 -0.00364 107 2PZ 0.13662 -0.23747 -0.33661 -0.04382 0.11729 108 3S 0.72207 0.21477 -0.28285 0.75935 0.05619 109 3PX -0.09359 -1.51550 0.07521 0.08349 0.37038 110 3PY -0.05443 0.90340 -0.73484 -0.30554 -0.07360 111 3PZ -0.25112 0.42198 1.16529 0.19602 -0.21917 112 4XX 0.01079 0.03547 0.01363 -0.03490 -0.01975 113 4YY -0.07127 -0.00134 -0.00116 0.03681 0.03701 114 4ZZ -0.00712 -0.05814 -0.01591 -0.01896 0.02126 115 4XY 0.07031 0.02941 -0.02388 0.00857 0.00995 116 4XZ -0.00608 -0.02384 -0.02680 0.03470 0.04777 117 4YZ 0.00877 0.00300 -0.03637 -0.05584 -0.01272 118 14 H 1S 0.02960 -0.17707 -0.02055 -0.32002 -0.10524 119 2S -0.29157 0.72312 0.69427 0.23345 -0.16396 120 15 H 1S 0.29728 0.27471 0.11353 -0.21166 -0.12956 121 2S -0.47060 -1.08735 -0.31848 -0.02442 0.39431 122 16 C 1S 0.00606 -0.00292 -0.00257 -0.02600 -0.00465 123 2S -0.41327 0.17285 -0.01476 -0.02932 0.19106 124 2PX 0.10050 -0.44447 -0.05095 0.05770 -0.11021 125 2PY -0.10044 -0.11295 0.07013 0.01971 0.00370 126 2PZ 0.13659 0.23752 0.33663 -0.04348 0.11738 127 3S 0.72180 -0.21466 0.28255 0.75963 0.05618 128 3PX -0.09323 1.51570 -0.07566 0.08278 0.37011 129 3PY 0.05491 0.90340 -0.73497 0.30400 0.07315 130 3PZ -0.25101 -0.42201 -1.16557 0.19452 -0.21957 131 4XX 0.01077 -0.03549 -0.01358 -0.03490 -0.01975 132 4YY -0.07126 0.00136 0.00109 0.03682 0.03701 133 4ZZ -0.00711 0.05814 0.01590 -0.01897 0.02126 134 4XY -0.07030 0.02943 -0.02393 -0.00859 -0.00995 135 4XZ -0.00609 0.02386 0.02675 0.03473 0.04777 136 4YZ -0.00876 0.00301 -0.03642 0.05580 0.01271 137 17 H 1S 0.02965 0.17698 0.02081 -0.32011 -0.10523 138 2S -0.29164 -0.72309 -0.69453 0.23293 -0.16410 139 18 H 1S 0.29723 -0.27491 -0.11307 -0.21172 -0.12958 140 2S -0.47037 1.08760 0.31799 -0.02439 0.39433 141 19 O 1S -0.00654 0.00313 0.00205 -0.00256 0.00884 142 2S 0.06955 -0.01700 -0.01097 -0.22847 -0.02619 143 2PX 0.09039 0.06259 0.00436 0.03045 -0.07712 144 2PY 0.07765 -0.04288 -0.00104 -0.20598 -0.15540 145 2PZ -0.05068 -0.08822 -0.01976 -0.10002 0.08490 146 3S -0.08901 -0.10424 -0.19069 0.28760 -0.15917 147 3PX -0.06674 -0.00274 0.08761 -0.16542 0.13367 148 3PY -0.21580 0.11041 0.05400 0.26980 0.34766 149 3PZ 0.04556 0.05057 0.02649 0.06653 -0.12708 150 4XX -0.00986 -0.00650 -0.01081 -0.07684 -0.00313 151 4YY 0.06133 -0.00887 -0.01542 -0.06124 -0.03345 152 4ZZ 0.00615 -0.00328 0.01265 -0.09615 0.00738 153 4XY 0.01307 -0.01408 -0.02011 0.03745 -0.00435 154 4XZ -0.02069 0.00265 -0.01087 -0.01820 0.00749 155 4YZ -0.00498 0.00705 -0.00352 0.03303 -0.01020 156 20 O 1S -0.00654 -0.00312 -0.00205 -0.00257 0.00884 157 2S 0.06954 0.01691 0.01125 -0.22847 -0.02621 158 2PX 0.09040 -0.06260 -0.00435 0.03048 -0.07711 159 2PY -0.07765 -0.04280 -0.00128 0.20599 0.15542 160 2PZ -0.05070 0.08819 0.01988 -0.10004 0.08491 161 3S -0.08905 0.10435 0.19037 0.28782 -0.15910 162 3PX -0.06671 0.00272 -0.08750 -0.16555 0.13363 163 3PY 0.21578 0.11028 0.05440 -0.26978 -0.34769 164 3PZ 0.04558 -0.05056 -0.02657 0.06654 -0.12713 165 4XX -0.00986 0.00647 0.01090 -0.07683 -0.00313 166 4YY 0.06132 0.00884 0.01551 -0.06123 -0.03345 167 4ZZ 0.00614 0.00324 -0.01254 -0.09616 0.00737 168 4XY -0.01307 -0.01409 -0.02007 -0.03747 0.00435 169 4XZ -0.02070 -0.00265 0.01088 -0.01819 0.00749 170 4YZ 0.00499 0.00704 -0.00348 -0.03303 0.01019 171 21 C 1S 0.01457 0.00000 0.00001 -0.00425 0.01178 172 2S -0.12079 -0.00011 0.00042 -0.79099 -0.10173 173 2PX -0.00954 -0.00004 0.00013 -0.27495 -0.06512 174 2PY 0.00000 0.00342 0.00625 0.00000 0.00000 175 2PZ -0.20262 0.00000 0.00004 -0.15272 -0.02872 176 3S 0.15035 0.00029 -0.00110 2.08148 0.36072 177 3PX 0.20466 0.00000 -0.00007 0.22265 -0.15401 178 3PY -0.00001 0.00902 -0.06147 -0.00003 -0.00001 179 3PZ 0.74333 -0.00005 0.00007 0.09570 -0.05893 180 4XX 0.05561 -0.00001 0.00002 -0.02244 -0.01679 181 4YY -0.05512 0.00000 0.00002 -0.03572 0.01913 182 4ZZ -0.00945 0.00000 0.00000 0.00222 0.02530 183 4XY 0.00000 -0.01254 -0.00059 0.00000 0.00000 184 4XZ 0.00028 0.00000 -0.00001 0.01682 -0.01497 185 4YZ 0.00000 -0.00489 -0.00418 0.00000 0.00000 186 22 H 1S 0.20630 0.00001 -0.00005 0.16749 0.05309 187 2S -0.04293 -0.00010 0.00035 -0.66459 -0.06482 188 23 H 1S 0.02071 0.00003 -0.00011 0.23786 0.18567 189 2S -0.53249 -0.00006 0.00033 -0.80020 -0.16588 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95056 0.96227 0.97337 0.98560 1 1 C 1S -0.00330 -0.00178 -0.00183 -0.00021 0.01005 2 2S 0.29414 -0.23104 -0.13977 0.41411 0.47077 3 2PX -0.03951 -0.13858 0.05340 -0.02769 -0.07731 4 2PY 0.10525 -0.12462 0.19164 0.22531 -0.08735 5 2PZ 0.09016 -0.16174 -0.06447 -0.03417 0.06213 6 3S -0.45319 0.64574 0.56177 -1.29619 -2.00058 7 3PX 0.12667 0.22397 0.10717 0.43697 -0.07673 8 3PY 0.06195 0.26461 -1.00058 -1.98260 0.70125 9 3PZ -0.00016 0.25027 0.60278 1.16843 -0.52224 10 4XX 0.02940 -0.00714 -0.00573 0.01883 0.03156 11 4YY 0.04954 -0.02604 0.02119 0.03617 -0.00085 12 4ZZ -0.03565 0.00571 -0.02245 -0.00813 0.03677 13 4XY -0.03044 -0.01272 -0.01629 -0.00656 0.02415 14 4XZ -0.00680 0.00224 -0.02805 -0.02086 0.02834 15 4YZ -0.04625 0.02891 -0.00579 0.00983 0.03071 16 2 C 1S -0.00459 -0.00595 -0.00522 0.00838 0.01181 17 2S 0.31143 -0.30323 -0.01776 -0.16823 0.14221 18 2PX 0.04567 0.04961 0.03404 0.02380 -0.00372 19 2PY 0.38756 -0.27614 0.01878 -0.18984 0.04395 20 2PZ -0.07837 -0.00672 -0.04947 -0.27824 -0.21100 21 3S -0.66515 0.84261 0.48387 1.70576 -0.72705 22 3PX -0.17117 -0.21583 -0.16190 0.24330 0.21437 23 3PY -0.80640 0.34734 -0.13462 0.27462 -0.19062 24 3PZ -0.05366 -0.19694 0.54728 2.11717 0.57450 25 4XX -0.00387 -0.03730 -0.01880 -0.07710 -0.00588 26 4YY -0.02878 0.02239 -0.00612 0.01801 0.05911 27 4ZZ 0.08432 -0.03673 0.02270 0.07327 -0.02615 28 4XY -0.01546 0.00404 -0.05136 -0.04803 0.02973 29 4XZ -0.01147 -0.02586 -0.02627 0.02440 -0.00075 30 4YZ 0.01144 0.00127 0.01510 0.02648 -0.02531 31 3 C 1S -0.00458 -0.00595 0.00522 -0.00838 -0.01181 32 2S 0.31136 -0.30321 0.01770 0.16818 -0.14217 33 2PX 0.04565 0.04966 -0.03406 -0.02382 0.00371 34 2PY -0.38750 0.27614 0.01883 -0.18980 0.04395 35 2PZ -0.07833 -0.00673 0.04948 0.27823 0.21099 36 3S -0.66499 0.84259 -0.48382 -1.70570 0.72701 37 3PX -0.17135 -0.21593 0.16193 -0.24327 -0.21440 38 3PY 0.80626 -0.34724 -0.13480 0.27449 -0.19059 39 3PZ -0.05396 -0.19689 -0.54722 -2.11710 -0.57451 40 4XX -0.00387 -0.03732 0.01880 0.07710 0.00588 41 4YY -0.02878 0.02240 0.00613 -0.01800 -0.05912 42 4ZZ 0.08430 -0.03672 -0.02271 -0.07328 0.02616 43 4XY 0.01546 -0.00403 -0.05136 -0.04804 0.02972 44 4XZ -0.01148 -0.02587 0.02627 -0.02439 0.00075 45 4YZ -0.01144 -0.00128 0.01510 0.02649 -0.02531 46 4 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01005 47 2S 0.29412 -0.23102 0.13972 -0.41406 -0.47071 48 2PX -0.03954 -0.13853 -0.05338 0.02776 0.07732 49 2PY -0.10520 0.12460 0.19164 0.22529 -0.08736 50 2PZ 0.09018 -0.16170 0.06446 0.03419 -0.06211 51 3S -0.45310 0.64569 -0.56175 1.29604 2.00048 52 3PX 0.12670 0.22390 -0.10732 -0.43729 0.07677 53 3PY -0.06226 -0.26457 -1.00049 -1.98243 0.70124 54 3PZ -0.00034 0.25023 -0.60282 -1.16855 0.52221 55 4XX 0.02941 -0.00714 0.00573 -0.01883 -0.03156 56 4YY 0.04953 -0.02604 -0.02119 -0.03616 0.00085 57 4ZZ -0.03564 0.00571 0.02246 0.00813 -0.03677 58 4XY 0.03044 0.01272 -0.01631 -0.00656 0.02416 59 4XZ -0.00679 0.00223 0.02805 0.02085 -0.02834 60 4YZ 0.04625 -0.02891 -0.00580 0.00982 0.03072 61 5 H 1S -0.28601 0.09421 -0.12565 -0.16345 0.17214 62 2S 0.34971 -0.49407 0.03143 0.39399 0.24630 63 6 H 1S -0.28601 0.09416 0.12570 0.16345 -0.17217 64 2S 0.34967 -0.49396 -0.03145 -0.39386 -0.24620 65 7 C 1S 0.00373 0.00230 -0.00986 -0.01329 0.00074 66 2S 0.12444 0.24943 -0.19015 0.04721 0.64305 67 2PX 0.09303 0.15000 0.04027 0.05844 -0.02037 68 2PY 0.03904 0.07759 0.07902 -0.05721 -0.05212 69 2PZ 0.04492 -0.06241 -0.08626 -0.00474 -0.26751 70 3S -0.18115 -0.67291 1.06297 -0.19934 -2.50843 71 3PX -0.15093 -0.30260 0.07889 -0.63737 -0.40921 72 3PY -0.08827 -0.29798 -0.66514 0.29469 0.62088 73 3PZ -0.02579 0.14345 0.52800 -0.19349 0.72092 74 4XX 0.02840 0.00518 0.00122 0.01167 0.00746 75 4YY -0.00141 0.00941 0.00904 -0.00977 -0.00057 76 4ZZ 0.00309 0.00927 -0.01371 -0.01907 0.02253 77 4XY 0.02313 -0.01128 0.01148 0.00044 -0.00697 78 4XZ 0.02628 0.01700 0.00277 0.01190 -0.01171 79 4YZ -0.01465 0.07992 0.00317 0.00799 0.01045 80 8 H 1S 0.01106 -0.15511 -0.05326 -0.17767 -0.18518 81 2S 0.05147 0.57692 0.43589 -0.10228 0.86958 82 9 C 1S 0.00373 0.00230 0.00986 0.01328 -0.00074 83 2S 0.12451 0.24936 0.19014 -0.04718 -0.64302 84 2PX 0.09304 0.15000 -0.04025 -0.05845 0.02038 85 2PY -0.03901 -0.07760 0.07901 -0.05724 -0.05213 86 2PZ 0.04486 -0.06237 0.08625 0.00471 0.26749 87 3S -0.18142 -0.67252 -1.06296 0.19930 2.50848 88 3PX -0.15091 -0.30260 -0.07894 0.63738 0.40918 89 3PY 0.08814 0.29808 -0.66511 0.29476 0.62090 90 3PZ -0.02565 0.14342 -0.52802 0.19364 -0.72080 91 4XX 0.02841 0.00518 -0.00122 -0.01167 -0.00746 92 4YY -0.00142 0.00942 -0.00904 0.00977 0.00057 93 4ZZ 0.00310 0.00926 0.01371 0.01907 -0.02253 94 4XY -0.02313 0.01128 0.01149 0.00042 -0.00698 95 4XZ 0.02628 0.01701 -0.00277 -0.01190 0.01171 96 4YZ 0.01465 -0.07992 0.00316 0.00799 0.01046 97 10 H 1S 0.01102 -0.15509 0.05325 0.17765 0.18519 98 2S 0.05156 0.57683 -0.43586 0.10247 -0.86955 99 11 H 1S -0.29940 0.18707 0.04286 -0.08067 -0.08774 100 2S 0.93912 -0.59456 -0.14561 0.45995 0.00340 101 12 H 1S -0.29944 0.18704 -0.04284 0.08068 0.08774 102 2S 0.93929 -0.59460 0.14547 -0.46010 -0.00340 103 13 C 1S 0.01139 0.00822 -0.02506 0.00752 -0.00996 104 2S -0.21563 -0.39455 0.70408 -0.17466 0.18472 105 2PX 0.15060 0.30687 -0.20005 0.04001 -0.10956 106 2PY 0.00985 0.19614 -0.21210 -0.01804 -0.17253 107 2PZ -0.17910 0.19514 -0.25212 0.08236 -0.02692 108 3S 0.19494 0.80520 -1.64187 -0.02161 -0.49436 109 3PX -0.39658 -0.58469 0.11395 -0.74168 0.05470 110 3PY -0.03914 -0.16861 0.43266 0.55882 0.90882 111 3PZ 0.22493 -0.32025 0.75644 0.12928 -0.16150 112 4XX 0.03285 0.00022 -0.02845 -0.10918 0.03231 113 4YY -0.04091 -0.07180 0.04727 -0.00713 0.02120 114 4ZZ -0.01776 0.00943 0.04872 0.09483 -0.03782 115 4XY -0.00979 0.00394 -0.01982 -0.01476 -0.00560 116 4XZ -0.02099 -0.03070 0.06512 -0.03665 -0.00145 117 4YZ 0.03207 0.06576 -0.00838 0.02976 -0.01079 118 14 H 1S 0.10638 0.38351 -0.32168 0.45470 -0.25612 119 2S 0.05692 -0.74662 1.05324 -0.37209 0.51828 120 15 H 1S 0.15872 0.21094 -0.54823 -0.14267 -0.07336 121 2S -0.47315 -0.66919 0.93340 0.00490 0.35368 122 16 C 1S 0.01139 0.00821 0.02506 -0.00752 0.00997 123 2S -0.21563 -0.39447 -0.70423 0.17455 -0.18459 124 2PX 0.15061 0.30682 0.20013 -0.03999 0.10953 125 2PY -0.00989 -0.19614 -0.21216 -0.01806 -0.17253 126 2PZ -0.17920 0.19513 0.25214 -0.08230 0.02689 127 3S 0.19497 0.80509 1.64225 0.02185 0.49407 128 3PX -0.39652 -0.58466 -0.11405 0.74174 -0.05460 129 3PY 0.03944 0.16854 0.43278 0.55878 0.90875 130 3PZ 0.22537 -0.32011 -0.75643 -0.12937 0.16158 131 4XX 0.03285 0.00019 0.02843 0.10918 -0.03230 132 4YY -0.04092 -0.07179 -0.04728 0.00711 -0.02118 133 4ZZ -0.01776 0.00945 -0.04870 -0.09482 0.03783 134 4XY 0.00979 -0.00394 -0.01983 -0.01478 -0.00559 135 4XZ -0.02100 -0.03069 -0.06514 0.03662 0.00145 136 4YZ -0.03206 -0.06576 -0.00837 0.02977 -0.01079 137 17 H 1S 0.10640 0.38354 0.32173 -0.45463 0.25612 138 2S 0.05707 -0.74659 -1.05339 0.37191 -0.51818 139 18 H 1S 0.15874 0.21080 0.54827 0.14274 0.07337 140 2S -0.47326 -0.66896 -0.93357 -0.00499 -0.35358 141 19 O 1S 0.00305 0.00299 0.00211 -0.00136 0.00232 142 2S -0.08005 -0.08931 -0.10182 -0.19496 0.21931 143 2PX -0.11502 -0.02825 0.01999 -0.04356 -0.05858 144 2PY -0.15135 -0.10377 -0.08887 -0.23632 0.06525 145 2PZ 0.04845 -0.02434 -0.11110 0.14192 0.32039 146 3S 0.01610 0.16726 0.02025 0.54831 -0.29815 147 3PX 0.06902 -0.06693 0.10282 0.01619 -0.03487 148 3PY 0.27601 0.22126 0.18425 0.29838 -0.15349 149 3PZ -0.05882 0.03336 0.16000 -0.23849 -0.59679 150 4XX -0.03935 0.01362 -0.04771 -0.07276 0.10712 151 4YY -0.02902 -0.06254 -0.02845 -0.02159 0.07284 152 4ZZ -0.02122 -0.03374 -0.02373 -0.07955 0.03747 153 4XY 0.02842 -0.00123 -0.01336 0.00088 0.01077 154 4XZ 0.00960 0.01253 -0.00891 0.01055 0.01986 155 4YZ 0.01981 0.01953 -0.00567 -0.00001 0.00772 156 20 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 157 2S -0.08006 -0.08936 0.10179 0.19497 -0.21929 158 2PX -0.11502 -0.02826 -0.02000 0.04355 0.05858 159 2PY 0.15134 0.10383 -0.08886 -0.23629 0.06526 160 2PZ 0.04847 -0.02435 0.11111 -0.14193 -0.32041 161 3S 0.01609 0.16733 -0.02021 -0.54838 0.29807 162 3PX 0.06905 -0.06688 -0.10282 -0.01614 0.03489 163 3PY -0.27600 -0.22136 0.18423 0.29832 -0.15353 164 3PZ -0.05885 0.03340 -0.16000 0.23849 0.59681 165 4XX -0.03936 0.01360 0.04771 0.07277 -0.10712 166 4YY -0.02901 -0.06255 0.02845 0.02159 -0.07283 167 4ZZ -0.02122 -0.03376 0.02372 0.07956 -0.03745 168 4XY -0.02842 0.00123 -0.01336 0.00088 0.01077 169 4XZ 0.00959 0.01253 0.00891 -0.01055 -0.01986 170 4YZ -0.01981 -0.01953 -0.00567 -0.00001 0.00772 171 21 C 1S -0.00176 -0.00921 0.00000 0.00000 0.00000 172 2S -0.63064 -0.22678 0.00000 0.00002 0.00000 173 2PX -0.31095 -0.17999 0.00000 0.00000 0.00000 174 2PY 0.00001 -0.00002 0.05363 0.07030 -0.10997 175 2PZ -0.09727 0.10637 0.00001 0.00000 -0.00001 176 3S 1.69463 0.75655 0.00002 -0.00004 -0.00001 177 3PX 0.24920 0.10138 -0.00001 -0.00003 0.00000 178 3PY 0.00000 0.00006 -0.19186 -0.09743 0.42777 179 3PZ 0.02710 -0.62172 -0.00005 0.00002 0.00002 180 4XX -0.03712 -0.07258 0.00000 0.00000 0.00000 181 4YY -0.04325 0.02750 0.00000 0.00000 0.00000 182 4ZZ 0.02588 0.02302 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 -0.02465 -0.05421 0.03407 184 4XZ -0.00285 0.00552 0.00000 -0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00080 -0.03212 -0.04366 186 22 H 1S 0.18772 -0.03777 -0.00001 0.00001 0.00001 187 2S -0.64880 -0.38030 -0.00001 0.00002 0.00000 188 23 H 1S 0.30398 0.15588 0.00001 0.00001 0.00001 189 2S -0.72424 0.04718 0.00002 0.00000 -0.00001 106 107 108 109 110 V V V V V Eigenvalues -- 1.01135 1.05343 1.07613 1.12041 1.12968 1 1 C 1S 0.01225 -0.01782 -0.00088 -0.01791 -0.01861 2 2S 0.25324 -0.46993 -0.26361 -0.56991 -0.57863 3 2PX 0.10727 -0.18210 -0.03427 0.01036 0.01577 4 2PY -0.17239 -0.19594 0.00222 -0.03414 0.08308 5 2PZ 0.16642 0.01382 0.00171 0.08442 0.13576 6 3S -0.94676 1.63460 1.27569 2.13015 1.08198 7 3PX -0.47101 0.43263 -0.22174 -0.13364 -0.18732 8 3PY 1.85623 1.08494 0.14387 0.46773 -0.22593 9 3PZ -1.14224 0.23139 -0.57198 -0.77055 -0.74494 10 4XX -0.01239 0.01703 -0.00577 0.01740 0.06977 11 4YY -0.01803 -0.01082 -0.00344 -0.08730 -0.09307 12 4ZZ 0.06834 -0.06251 0.00049 0.00413 -0.03702 13 4XY 0.00524 -0.08431 -0.00269 0.00972 0.08910 14 4XZ 0.02143 -0.00015 -0.01907 -0.01585 0.02448 15 4YZ 0.00003 -0.00551 -0.00300 -0.06781 -0.03641 16 2 C 1S 0.00565 -0.00338 0.01649 0.00761 0.00633 17 2S 0.48253 -0.25512 0.05871 0.61496 0.39150 18 2PX 0.10998 -0.03870 -0.11553 0.14478 0.00052 19 2PY 0.04354 -0.00369 0.04983 0.02611 0.04884 20 2PZ 0.08669 0.12290 0.12837 0.13258 0.02108 21 3S -1.94265 0.18315 -0.89723 -2.09973 -1.58525 22 3PX -0.27125 -0.33427 -0.10019 -0.46082 0.15636 23 3PY -0.15691 -0.67647 0.28449 0.41969 0.55270 24 3PZ -1.00269 -0.89434 -0.71301 -1.01347 -0.01915 25 4XX -0.01340 -0.09736 0.04943 0.03116 0.08621 26 4YY 0.08136 0.08018 -0.01169 0.03441 -0.00407 27 4ZZ -0.02778 -0.01444 -0.01840 -0.02003 -0.03877 28 4XY 0.02209 0.03290 -0.01679 -0.00425 0.06995 29 4XZ 0.02107 -0.03607 -0.00034 0.03603 0.01502 30 4YZ -0.00759 0.04069 0.00560 -0.01070 -0.01083 31 3 C 1S -0.00566 -0.00337 -0.01649 0.00762 0.00632 32 2S -0.48269 -0.25502 -0.05848 0.61537 0.39182 33 2PX -0.10997 -0.03871 0.11553 0.14478 0.00056 34 2PY 0.04363 0.00364 0.04981 -0.02592 -0.04857 35 2PZ -0.08672 0.12296 -0.12828 0.13267 0.02118 36 3S 1.94328 0.18221 0.89613 -2.10028 -1.58517 37 3PX 0.27121 -0.33442 0.10008 -0.46121 0.15587 38 3PY -0.15692 0.67645 0.28444 -0.42015 -0.55352 39 3PZ 1.00271 -0.89506 0.71247 -1.01369 -0.01946 40 4XX 0.01339 -0.09734 -0.04945 0.03113 0.08617 41 4YY -0.08137 0.08020 0.01173 0.03443 -0.00405 42 4ZZ 0.02777 -0.01446 0.01839 -0.01998 -0.03874 43 4XY 0.02208 -0.03289 -0.01679 0.00427 -0.06992 44 4XZ -0.02107 -0.03608 0.00035 0.03608 0.01510 45 4YZ -0.00759 -0.04069 0.00559 0.01066 0.01081 46 4 C 1S -0.01225 -0.01782 0.00087 -0.01792 -0.01861 47 2S -0.25316 -0.47006 0.26322 -0.57026 -0.57878 48 2PX -0.10732 -0.18205 0.03421 0.01033 0.01570 49 2PY -0.17236 0.19600 0.00228 0.03416 -0.08306 50 2PZ -0.16645 0.01386 -0.00168 0.08440 0.13572 51 3S 0.94654 1.63517 -1.27436 2.13182 1.08312 52 3PX 0.47131 0.43225 0.22182 -0.13329 -0.18680 53 3PY 1.85616 -1.08562 0.14338 -0.46753 0.22608 54 3PZ 1.14243 0.23064 0.57172 -0.76995 -0.74420 55 4XX 0.01239 0.01705 0.00578 0.01736 0.06971 56 4YY 0.01804 -0.01085 0.00341 -0.08730 -0.09306 57 4ZZ -0.06834 -0.06250 -0.00051 0.00413 -0.03699 58 4XY 0.00525 0.08430 -0.00268 -0.00970 -0.08910 59 4XZ -0.02143 -0.00014 0.01906 -0.01590 0.02443 60 4YZ 0.00002 0.00551 -0.00297 0.06787 0.03646 61 5 H 1S 0.04804 -0.31570 0.05800 0.01480 0.12022 62 2S 0.16489 -0.57633 -0.00101 -0.07562 0.11682 63 6 H 1S -0.04806 -0.31561 -0.05806 0.01445 0.11989 64 2S -0.16495 -0.57632 0.00081 -0.07594 0.11650 65 7 C 1S 0.01205 0.01974 -0.00240 -0.01326 0.01071 66 2S 0.49429 0.16899 -0.42427 0.10478 0.37514 67 2PX -0.01270 0.02771 0.16506 -0.02620 -0.09717 68 2PY 0.02547 -0.15422 0.10215 0.06244 -0.04474 69 2PZ -0.01014 0.23000 -0.07954 0.09290 0.07944 70 3S -0.69297 0.09653 2.26578 -0.03898 -0.17685 71 3PX 0.42218 0.08944 0.12834 0.23988 0.05683 72 3PY -0.10828 0.35155 -1.61256 -0.25751 0.35255 73 3PZ 0.65464 -0.37904 1.17925 0.03059 -0.13732 74 4XX 0.05504 0.03038 -0.06583 -0.09502 0.00093 75 4YY 0.01491 0.03872 0.01314 0.00414 0.05307 76 4ZZ 0.04770 -0.03894 0.05619 0.06798 -0.02830 77 4XY 0.00482 0.04594 -0.03774 0.06908 0.03426 78 4XZ 0.09752 -0.00822 0.02848 0.02209 0.02324 79 4YZ -0.02185 -0.01032 -0.03334 -0.02452 0.07049 80 8 H 1S 0.13605 0.12878 0.39393 0.13640 -0.11594 81 2S 0.41751 -0.44700 0.30520 -0.03882 0.04130 82 9 C 1S -0.01205 0.01974 0.00240 -0.01327 0.01070 83 2S -0.49426 0.16895 0.42432 0.10499 0.37547 84 2PX 0.01272 0.02773 -0.16504 -0.02627 -0.09731 85 2PY 0.02546 0.15420 0.10220 -0.06227 0.04489 86 2PZ 0.01016 0.22999 0.07961 0.09279 0.07938 87 3S 0.69302 0.09704 -2.26573 -0.03992 -0.17790 88 3PX -0.42216 0.08957 -0.12836 0.24023 0.05748 89 3PY -0.10828 -0.35115 -1.61262 0.25699 -0.35322 90 3PZ -0.65462 -0.37864 -1.17952 0.03145 -0.13637 91 4XX -0.05502 0.03037 0.06579 -0.09509 0.00089 92 4YY -0.01492 0.03872 -0.01311 0.00413 0.05308 93 4ZZ -0.04770 -0.03891 -0.05619 0.06805 -0.02826 94 4XY 0.00480 -0.04593 -0.03778 -0.06906 -0.03426 95 4XZ -0.09752 -0.00820 -0.02848 0.02210 0.02327 96 4YZ -0.02185 0.01033 -0.03332 0.02457 -0.07044 97 10 H 1S -0.13605 0.12892 -0.39390 0.13672 -0.11562 98 2S -0.41752 -0.44689 -0.30543 -0.03874 0.04141 99 11 H 1S -0.12900 0.35149 0.02058 -0.06629 -0.18984 100 2S -0.19430 -0.08072 -0.07432 0.23491 0.12612 101 12 H 1S 0.12908 0.35145 -0.02051 -0.06626 -0.18973 102 2S 0.19411 -0.08081 0.07442 0.23504 0.12649 103 13 C 1S -0.00787 0.00179 0.00037 0.00449 -0.00754 104 2S -0.10840 0.30129 -0.00419 0.02686 -0.13506 105 2PX 0.05112 -0.13014 0.00560 -0.11837 -0.08261 106 2PY -0.00838 -0.01765 0.04176 -0.05593 -0.02277 107 2PZ 0.03555 -0.17460 -0.06262 0.13861 0.18881 108 3S 0.60030 -1.23039 -0.09724 -0.30851 0.71118 109 3PX -0.08928 -0.17929 0.07241 0.32684 0.46230 110 3PY 0.06828 0.11256 -0.38073 0.27683 -0.07512 111 3PZ -0.25794 0.08646 0.09185 -0.17427 -0.23280 112 4XX 0.01777 0.03250 0.00948 0.00146 -0.04848 113 4YY -0.00182 0.04880 -0.00451 -0.00920 -0.02342 114 4ZZ -0.03097 -0.04384 -0.01452 0.01686 0.05305 115 4XY 0.00476 0.02494 0.00663 -0.01107 0.03050 116 4XZ -0.00641 0.06072 0.00505 -0.01925 0.02581 117 4YZ -0.01707 0.09325 0.00052 -0.03598 -0.06469 118 14 H 1S -0.11749 -0.15195 -0.03948 0.04294 -0.02155 119 2S -0.05258 0.45533 0.05973 -0.12349 -0.38512 120 15 H 1S 0.00979 -0.14391 0.03355 0.06489 0.01694 121 2S -0.17964 0.22765 -0.11807 0.28456 0.22246 122 16 C 1S 0.00787 0.00179 -0.00037 0.00447 -0.00757 123 2S 0.10853 0.30127 0.00414 0.02659 -0.13536 124 2PX -0.05109 -0.13017 -0.00565 -0.11823 -0.08250 125 2PY -0.00839 0.01762 0.04177 0.05592 0.02276 126 2PZ -0.03558 -0.17460 0.06264 0.13858 0.18879 127 3S -0.60062 -1.23028 0.09727 -0.30769 0.71206 128 3PX 0.08918 -0.17910 -0.07238 0.32604 0.46167 129 3PY 0.06822 -0.11226 -0.38072 -0.27660 0.07561 130 3PZ 0.25798 0.08650 -0.09186 -0.17422 -0.23277 131 4XX -0.01776 0.03251 -0.00947 0.00139 -0.04854 132 4YY 0.00184 0.04881 0.00451 -0.00921 -0.02343 133 4ZZ 0.03096 -0.04386 0.01450 0.01689 0.05308 134 4XY 0.00476 -0.02495 0.00664 0.01106 -0.03052 135 4XZ 0.00641 0.06070 -0.00503 -0.01925 0.02583 136 4YZ -0.01708 -0.09324 0.00050 0.03597 0.06467 137 17 H 1S 0.11749 -0.15196 0.03943 0.04293 -0.02161 138 2S 0.05270 0.45528 -0.05974 -0.12370 -0.38541 139 18 H 1S -0.00977 -0.14387 -0.03359 0.06467 0.01669 140 2S 0.17962 0.22763 0.11814 0.28412 0.22205 141 19 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00961 142 2S -0.21419 0.13383 -0.26011 -0.02685 0.20300 143 2PX -0.08262 -0.13822 -0.24222 0.17343 -0.12448 144 2PY -0.31256 -0.04455 -0.12089 -0.28172 0.23624 145 2PZ -0.23535 0.04152 0.32215 -0.12920 -0.05326 146 3S 0.27862 -0.21641 0.26782 0.14159 -0.58601 147 3PX 0.35642 0.13203 0.57827 -0.22591 0.11837 148 3PY 0.54132 -0.01242 0.34030 0.45878 -0.36187 149 3PZ 0.39151 0.02087 -0.40820 0.32247 0.16107 150 4XX -0.10167 0.05195 -0.01141 0.00719 0.13816 151 4YY 0.00612 -0.00953 -0.06241 0.02036 -0.06400 152 4ZZ -0.09339 0.06533 -0.15920 -0.07776 0.11549 153 4XY 0.02736 -0.03285 0.01447 -0.04613 -0.01557 154 4XZ 0.03505 0.03609 -0.11675 0.02200 0.01774 155 4YZ 0.01415 0.00335 0.02747 0.00966 -0.00056 156 20 O 1S -0.01097 0.00403 0.00323 0.00410 0.00962 157 2S 0.21422 0.13379 0.26012 -0.02684 0.20307 158 2PX 0.08251 -0.13830 0.24225 0.17348 -0.12450 159 2PY -0.31257 0.04460 -0.12081 0.28157 -0.23638 160 2PZ 0.23535 0.04157 -0.32209 -0.12901 -0.05321 161 3S -0.27872 -0.21645 -0.26781 0.14127 -0.58653 162 3PX -0.35623 0.13224 -0.57838 -0.22590 0.11860 163 3PY 0.54134 0.01229 0.34023 -0.45854 0.36211 164 3PZ -0.39150 0.02082 0.40816 0.32219 0.16108 165 4XX 0.10168 0.05195 0.01143 0.00726 0.13822 166 4YY -0.00613 -0.00952 0.06239 0.02036 -0.06398 167 4ZZ 0.09341 0.06529 0.15920 -0.07779 0.11549 168 4XY 0.02736 0.03284 0.01448 0.04612 0.01555 169 4XZ -0.03504 0.03607 0.11676 0.02192 0.01770 170 4YZ 0.01414 -0.00336 0.02748 -0.00966 0.00055 171 21 C 1S 0.00000 -0.00528 0.00000 0.05231 -0.05102 172 2S -0.00004 -0.08704 0.00002 0.81756 -0.78635 173 2PX -0.00001 -0.22097 -0.00006 -0.16833 -0.10878 174 2PY 0.16917 -0.00002 0.12323 0.00003 0.00003 175 2PZ -0.00002 -0.07485 0.00002 0.07341 0.00843 176 3S 0.00007 0.40719 0.00007 -1.40271 1.65087 177 3PX -0.00003 0.15066 0.00005 0.15897 0.25133 178 3PY -0.56953 0.00008 -0.52693 -0.00004 0.00003 179 3PZ 0.00006 0.12862 -0.00012 -0.58025 -0.19212 180 4XX -0.00001 -0.08739 -0.00001 0.02808 -0.20963 181 4YY -0.00001 0.02557 0.00003 0.10915 -0.00389 182 4ZZ 0.00001 0.02367 -0.00001 0.02923 0.03402 183 4XY -0.06238 0.00000 0.05640 -0.00004 -0.00003 184 4XZ -0.00002 -0.04282 0.00000 0.07601 -0.09108 185 4YZ 0.02630 0.00002 -0.19719 0.00006 0.00001 186 22 H 1S 0.00002 0.14562 0.00001 0.09503 -0.08852 187 2S -0.00001 -0.23288 -0.00008 0.08084 -0.55422 188 23 H 1S 0.00001 0.09882 0.00003 0.20892 0.00236 189 2S -0.00007 -0.27753 0.00004 0.53711 -0.37980 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14811 1.19961 1.20299 1.25152 1 1 C 1S -0.00073 0.01033 -0.00791 0.01087 0.00996 2 2S -0.11921 0.38155 -0.00316 0.34126 0.07726 3 2PX -0.04022 0.06509 0.01326 -0.12727 -0.09265 4 2PY -0.04173 0.05390 -0.03293 -0.07538 -0.02308 5 2PZ -0.00612 0.00927 -0.02588 -0.15358 -0.07794 6 3S 0.76920 -1.15457 0.17800 0.04008 -0.64659 7 3PX 0.52563 0.06394 0.14123 0.26717 0.17563 8 3PY 0.21059 -0.16326 0.29718 -0.73812 -0.15649 9 3PZ 0.72354 0.39677 0.21314 0.98530 0.52296 10 4XX -0.04354 -0.01564 -0.00071 -0.03701 -0.03395 11 4YY -0.00506 0.04667 0.01639 0.01092 0.04268 12 4ZZ 0.02907 0.01733 -0.03755 0.06258 0.01592 13 4XY -0.02935 -0.05036 -0.01016 0.01467 0.14151 14 4XZ -0.05655 0.00731 0.07822 -0.00963 0.02793 15 4YZ -0.04878 0.05235 -0.00975 -0.03754 -0.00605 16 2 C 1S -0.00036 -0.03050 0.00065 -0.01807 -0.02270 17 2S 0.48325 -0.55124 0.17734 -0.14864 -0.44893 18 2PX 0.09372 0.03409 0.12345 -0.06417 -0.09822 19 2PY -0.23619 0.11109 0.12745 -0.37854 -0.02479 20 2PZ 0.07297 0.00468 -0.05100 0.04360 0.00612 21 3S -0.31114 2.12428 -0.57502 1.71118 0.84897 22 3PX -0.57900 -0.31711 -0.05414 0.53639 0.73371 23 3PY 0.44843 -0.55847 -0.56165 1.79121 0.18634 24 3PZ -0.25057 -0.07837 0.14727 -0.07695 0.55772 25 4XX -0.05137 -0.02263 -0.10473 0.06339 -0.02822 26 4YY 0.04497 -0.03281 0.08604 -0.13645 -0.00657 27 4ZZ 0.04509 -0.00933 0.01639 0.02788 -0.03849 28 4XY -0.04810 -0.02069 0.06520 -0.00110 -0.01035 29 4XZ 0.07622 -0.04125 -0.01784 0.07269 0.04163 30 4YZ 0.02984 -0.00381 0.00166 -0.06608 -0.02956 31 3 C 1S 0.00035 -0.03050 0.00085 0.01807 -0.02269 32 2S -0.48277 -0.55092 0.17868 0.14710 -0.44886 33 2PX -0.09364 0.03415 0.12403 0.06285 -0.09821 34 2PY -0.23625 -0.11101 -0.13166 -0.37712 0.02460 35 2PZ -0.07285 0.00467 -0.05148 -0.04308 0.00609 36 3S 0.30947 2.12384 -0.59357 -1.70578 0.84807 37 3PX 0.57853 -0.31732 -0.05957 -0.53590 0.73336 38 3PY 0.44767 0.55853 0.58101 1.78489 -0.18533 39 3PZ 0.24965 -0.07832 0.14812 0.07521 0.55806 40 4XX 0.05151 -0.02268 -0.10538 -0.06222 -0.02825 41 4YY -0.04499 -0.03276 0.08749 0.13550 -0.00650 42 4ZZ -0.04517 -0.00931 0.01606 -0.02801 -0.03850 43 4XY -0.04813 0.02072 -0.06520 -0.00037 0.01032 44 4XZ -0.07617 -0.04121 -0.01867 -0.07251 0.04157 45 4YZ 0.02988 0.00380 -0.00235 -0.06607 0.02951 46 4 C 1S 0.00071 0.01034 -0.00802 -0.01079 0.00993 47 2S 0.11851 0.38165 -0.00681 -0.34134 0.07674 48 2PX 0.04028 0.06509 0.01468 0.12717 -0.09265 49 2PY -0.04183 -0.05388 0.03210 -0.07577 0.02302 50 2PZ 0.00633 0.00930 -0.02420 0.15390 -0.07788 51 3S -0.76732 -1.15502 0.17739 -0.04151 -0.64556 52 3PX -0.52590 0.06416 0.13786 -0.26891 0.17589 53 3PY 0.21069 0.16283 -0.30501 -0.73478 0.15653 54 3PZ -0.72470 0.39702 0.20182 -0.98802 0.52284 55 4XX 0.04360 -0.01565 -0.00029 0.03704 -0.03392 56 4YY 0.00493 0.04666 0.01627 -0.01113 0.04270 57 4ZZ -0.02907 0.01735 -0.03823 -0.06219 0.01583 58 4XY -0.02943 0.05038 0.01031 0.01458 -0.14149 59 4XZ 0.05651 0.00728 0.07835 0.00876 0.02793 60 4YZ -0.04873 -0.05234 0.00931 -0.03762 0.00604 61 5 H 1S -0.36989 -0.07057 -0.13157 -0.06513 -0.01867 62 2S -0.32743 0.13682 -0.18757 -0.21532 -0.26595 63 6 H 1S 0.37000 -0.07073 -0.13062 0.06662 -0.01878 64 2S 0.32767 0.13676 -0.18496 0.21752 -0.26607 65 7 C 1S -0.00518 0.01876 0.00866 0.00217 0.01884 66 2S 0.36934 0.18774 0.42767 0.15045 0.48292 67 2PX -0.17548 -0.01012 -0.16630 -0.05933 -0.21604 68 2PY -0.20093 -0.00324 -0.01889 0.12790 0.09732 69 2PZ -0.08614 0.00374 -0.07426 0.13170 -0.01918 70 3S -1.25852 0.01844 -1.11230 0.61195 -0.80834 71 3PX 0.78935 0.43463 -0.21468 0.25524 0.69489 72 3PY 0.93667 0.09609 -0.00394 -0.78046 -0.39727 73 3PZ 1.11317 0.10272 -0.26549 -0.28467 0.27145 74 4XX -0.04996 0.04591 0.02247 0.01348 0.10472 75 4YY 0.00071 0.00138 0.08781 0.00838 0.00861 76 4ZZ 0.06042 0.03079 -0.11417 0.01151 -0.03674 77 4XY -0.00067 -0.06570 -0.11802 -0.02172 0.03188 78 4XZ 0.03232 0.00406 0.05419 0.05140 -0.01885 79 4YZ -0.05439 0.11573 -0.00868 0.02854 -0.08204 80 8 H 1S 0.34215 0.03364 -0.18019 -0.03778 0.08919 81 2S 0.10156 0.12932 0.29970 0.13426 0.52860 82 9 C 1S 0.00518 0.01875 0.00863 -0.00228 0.01885 83 2S -0.36899 0.18794 0.42565 -0.15535 0.48301 84 2PX 0.17543 -0.01025 -0.16554 0.06121 -0.21603 85 2PY -0.20095 0.00338 0.02021 0.12773 -0.09727 86 2PZ 0.08631 0.00370 -0.07568 -0.13088 -0.01920 87 3S 1.25888 0.01768 -1.11774 -0.59942 -0.80932 88 3PX -0.78880 0.43509 -0.21775 -0.25320 0.69460 89 3PY 0.93656 -0.09690 -0.00385 -0.78066 0.39630 90 3PZ -1.11298 0.10328 -0.26284 0.28738 0.27145 91 4XX 0.04989 0.04588 0.02233 -0.01377 0.10477 92 4YY -0.00069 0.00140 0.08772 -0.00934 0.00859 93 4ZZ -0.06032 0.03080 -0.11432 -0.01026 -0.03677 94 4XY -0.00079 0.06569 0.11779 -0.02296 -0.03191 95 4XZ -0.03230 0.00408 0.05359 -0.05198 -0.01885 96 4YZ -0.05448 -0.11571 0.00898 0.02839 0.08206 97 10 H 1S -0.34205 0.03379 -0.17988 0.03966 0.08913 98 2S -0.10161 0.12929 0.29809 -0.13775 0.52846 99 11 H 1S 0.02291 -0.10237 0.11783 0.54187 -0.11322 100 2S 0.16284 0.03437 0.28337 0.85118 -0.30891 101 12 H 1S -0.02322 -0.10243 0.11198 -0.54310 -0.11357 102 2S -0.16262 0.03436 0.27412 -0.85401 -0.30939 103 13 C 1S -0.03030 0.02184 -0.02567 0.01299 -0.04970 104 2S -0.35249 0.37194 -0.41255 0.15199 -1.01086 105 2PX 0.15313 -0.12467 -0.10182 -0.16795 -0.18922 106 2PY -0.00303 -0.04697 -0.01571 -0.05175 -0.10147 107 2PZ -0.02843 -0.01093 -0.02795 -0.01964 -0.03555 108 3S 1.22036 -1.52800 0.94793 -1.47014 2.07835 109 3PX -0.84522 -0.03161 0.08185 0.71296 0.42297 110 3PY -0.28583 0.37098 -0.32694 -1.10812 -0.20757 111 3PZ 0.19151 -0.30380 -0.09738 -0.40825 0.15196 112 4XX -0.08625 0.00661 0.00616 0.07625 -0.05026 113 4YY -0.01134 0.03132 -0.03853 -0.01708 -0.08257 114 4ZZ 0.04038 0.02226 -0.03380 -0.04565 -0.02760 115 4XY 0.01954 0.07478 0.03778 0.05567 -0.01030 116 4XZ -0.00162 -0.01787 0.08419 -0.00441 -0.03986 117 4YZ 0.01195 0.01888 0.10159 0.04586 -0.05641 118 14 H 1S -0.00731 0.05976 -0.11935 -0.16861 -0.16703 119 2S -0.29443 0.16147 -0.32670 -0.08844 -0.35630 120 15 H 1S -0.29780 0.06902 -0.17799 0.11559 -0.17675 121 2S -0.48353 0.29208 -0.06784 0.24770 -0.14668 122 16 C 1S 0.03032 0.02182 -0.02579 -0.01268 -0.04970 123 2S 0.35279 0.37170 -0.41400 -0.14704 -1.01085 124 2PX -0.15333 -0.12455 -0.10005 0.16912 -0.18911 125 2PY -0.00294 0.04700 0.01514 -0.05198 0.10146 126 2PZ 0.02873 -0.01092 -0.02773 0.01999 -0.03552 127 3S -1.22133 -1.52706 0.96310 1.45904 2.07892 128 3PX 0.84585 -0.03231 0.07444 -0.71389 0.42249 129 3PY -0.28639 -0.37112 0.31492 -1.11163 0.20679 130 3PZ -0.19210 -0.30381 -0.09299 0.40915 0.15224 131 4XX 0.08620 0.00654 0.00538 -0.07627 -0.05031 132 4YY 0.01135 0.03132 -0.03833 0.01752 -0.08255 133 4ZZ -0.04028 0.02229 -0.03334 0.04602 -0.02755 134 4XY 0.01949 -0.07479 -0.03719 0.05612 0.01035 135 4XZ 0.00157 -0.01787 0.08423 0.00353 -0.03986 136 4YZ 0.01208 -0.01888 -0.10109 0.04694 0.05644 137 17 H 1S 0.00742 0.05977 -0.11747 0.16995 -0.16688 138 2S 0.29419 0.16124 -0.32561 0.09207 -0.35617 139 18 H 1S 0.29802 0.06884 -0.17910 -0.11355 -0.17682 140 2S 0.48418 0.29178 -0.07034 -0.24682 -0.14679 141 19 O 1S 0.00894 0.01451 -0.01740 0.00164 -0.00470 142 2S 0.11369 0.20086 -0.30290 0.06169 0.07030 143 2PX 0.03301 0.04149 0.33830 -0.15670 -0.16407 144 2PY 0.19441 0.02508 0.04951 -0.05777 -0.05318 145 2PZ 0.02525 -0.47680 -0.02113 -0.03006 -0.05150 146 3S -0.70725 -0.59131 0.72194 0.02536 0.08746 147 3PX 0.18271 0.04966 -0.87972 0.27856 0.39521 148 3PY -0.34217 0.01295 -0.07816 0.17356 0.05111 149 3PZ 0.03651 0.90226 -0.09546 0.13754 0.15835 150 4XX 0.07133 0.10885 -0.13981 0.02861 -0.05574 151 4YY 0.02408 0.02557 -0.03876 0.02732 0.05013 152 4ZZ 0.02290 0.04184 -0.07907 -0.01827 0.02729 153 4XY 0.01219 -0.05387 0.00813 0.02298 0.00478 154 4XZ -0.04919 0.00476 -0.04077 0.03560 0.03434 155 4YZ -0.01636 0.09888 0.05339 0.03856 0.03919 156 20 O 1S -0.00892 0.01452 -0.01742 -0.00145 -0.00470 157 2S -0.11329 0.20102 -0.30356 -0.05841 0.07024 158 2PX -0.03309 0.04158 0.34001 0.15304 -0.16413 159 2PY 0.19446 -0.02520 -0.05009 -0.05732 0.05316 160 2PZ -0.02564 -0.47683 -0.02079 0.03036 -0.05148 161 3S 0.70616 -0.59200 0.72176 -0.03327 0.08771 162 3PX -0.18240 0.04966 -0.88288 -0.26906 0.39537 163 3PY -0.34233 -0.01274 0.07993 0.17286 -0.05095 164 3PZ -0.03558 0.90235 -0.09702 -0.13667 0.15833 165 4XX -0.07108 0.10891 -0.14012 -0.02704 -0.05581 166 4YY -0.02408 0.02561 -0.03906 -0.02693 0.05012 167 4ZZ -0.02281 0.04189 -0.07887 0.01913 0.02731 168 4XY 0.01228 0.05388 -0.00785 0.02306 -0.00481 169 4XZ 0.04924 0.00475 -0.04115 -0.03517 0.03437 170 4YZ -0.01640 -0.09886 -0.05298 0.03917 -0.03914 171 21 C 1S 0.00001 0.00537 -0.03741 0.00019 0.03728 172 2S 0.00015 0.08069 -0.59451 0.00303 0.59559 173 2PX -0.00015 -0.04547 0.08260 -0.00044 0.02467 174 2PY -0.08544 0.00004 0.00027 0.05380 0.00003 175 2PZ -0.00001 -0.04806 0.14550 -0.00077 -0.07809 176 3S -0.00026 -0.28394 1.68988 -0.00872 -1.71790 177 3PX 0.00018 0.17368 0.16489 -0.00089 0.00852 178 3PY 0.01211 -0.00008 -0.00161 -0.28567 0.00007 179 3PZ -0.00036 -0.44327 -0.52667 0.00283 0.40249 180 4XX -0.00013 -0.12855 0.07266 -0.00041 0.05275 181 4YY 0.00006 0.02214 -0.06309 0.00035 -0.03784 182 4ZZ 0.00006 0.09974 -0.04307 0.00022 0.04173 183 4XY 0.06629 -0.00001 0.00008 0.01340 0.00000 184 4XZ -0.00002 0.03804 0.13922 -0.00077 0.00374 185 4YZ -0.02377 -0.00002 0.00000 -0.00207 -0.00004 186 22 H 1S 0.00004 -0.07468 -0.30369 0.00161 0.18730 187 2S -0.00014 0.00440 -0.38842 0.00201 0.39042 188 23 H 1S 0.00018 0.20207 -0.14657 0.00076 0.08962 189 2S 0.00007 -0.00254 -0.04597 0.00019 0.07196 116 117 118 119 120 V V V V V Eigenvalues -- 1.28996 1.31432 1.32933 1.39991 1.41503 1 1 C 1S 0.03118 -0.02923 0.00908 -0.00355 -0.04953 2 2S 0.67359 -0.56139 0.32316 0.03787 -0.90293 3 2PX 0.18858 -0.05156 0.03619 -0.05438 0.12235 4 2PY -0.03637 -0.05316 -0.07037 -0.06912 -0.02598 5 2PZ 0.04535 0.00430 -0.09302 0.00737 0.07042 6 3S -1.59995 2.60024 -0.33537 0.50799 5.14139 7 3PX -1.06429 0.21029 0.00232 0.16928 -1.04396 8 3PY -0.11322 0.12612 0.20130 0.53669 -2.77040 9 3PZ -1.10858 -0.28838 0.31180 0.09187 -2.23178 10 4XX -0.05956 -0.00898 -0.14621 -0.06641 0.11373 11 4YY 0.01021 -0.01268 0.05376 -0.02262 0.01071 12 4ZZ 0.11229 -0.03852 0.07483 0.10894 -0.15339 13 4XY -0.00798 0.00973 -0.00620 0.10965 0.02338 14 4XZ 0.04926 -0.01278 -0.05170 -0.19404 0.16034 15 4YZ 0.04931 -0.04450 -0.02240 -0.00901 -0.02013 16 2 C 1S -0.00268 -0.00523 0.01336 0.00485 -0.00688 17 2S -0.03676 0.26601 0.15230 0.06322 0.12606 18 2PX 0.00632 0.11123 0.03432 0.01705 0.01390 19 2PY -0.04645 -0.05508 -0.02074 0.03416 -0.07720 20 2PZ -0.03070 0.07825 -0.00738 0.02820 -0.19219 21 3S -0.03299 -0.98421 -0.49612 -0.11538 -2.03420 22 3PX 0.15696 -0.18316 0.03398 -0.40211 0.52311 23 3PY 0.85772 0.42969 -0.16331 -0.50303 1.92266 24 3PZ 0.02056 -0.94159 0.21940 -0.51228 0.42071 25 4XX -0.02097 0.00188 -0.06971 0.17007 -0.03996 26 4YY -0.03071 -0.01258 0.03479 0.01995 -0.10291 27 4ZZ 0.03154 -0.01541 0.02079 -0.18121 0.09072 28 4XY -0.07053 0.04547 -0.09543 -0.10123 0.21611 29 4XZ 0.01306 0.04325 0.06416 0.11986 -0.06579 30 4YZ -0.02543 -0.02119 -0.02058 -0.05695 0.04072 31 3 C 1S 0.00268 0.00523 0.01337 0.00486 0.00689 32 2S 0.03683 -0.26592 0.15234 0.06328 -0.12590 33 2PX -0.00627 -0.11118 0.03430 0.01704 -0.01387 34 2PY -0.04652 -0.05503 0.02072 -0.03422 -0.07724 35 2PZ 0.03071 -0.07826 -0.00740 0.02829 0.19215 36 3S 0.03306 0.98412 -0.49606 -0.11461 2.03349 37 3PX -0.15732 0.18314 0.03408 -0.40237 -0.52271 38 3PY 0.85805 0.42934 0.16362 0.50421 1.92293 39 3PZ -0.02097 0.94150 0.21980 -0.51243 -0.42053 40 4XX 0.02099 -0.00189 -0.06970 0.17010 0.03994 41 4YY 0.03074 0.01256 0.03480 0.02002 0.10290 42 4ZZ -0.03156 0.01544 0.02081 -0.18127 -0.09068 43 4XY -0.07053 0.04545 0.09543 0.10136 0.21603 44 4XZ -0.01309 -0.04327 0.06414 0.11994 0.06576 45 4YZ -0.02543 -0.02121 0.02056 0.05695 0.04072 46 4 C 1S -0.03118 0.02922 0.00908 -0.00351 0.04953 47 2S -0.67360 0.56119 0.32317 0.03850 0.90292 48 2PX -0.18855 0.05156 0.03617 -0.05442 -0.12237 49 2PY -0.03636 -0.05320 0.07035 0.06911 -0.02593 50 2PZ -0.04530 -0.00425 -0.09306 0.00735 -0.07048 51 3S 1.60021 -2.59993 -0.33572 0.50466 -5.14125 52 3PX 1.06425 -0.21033 0.00257 0.16966 1.04370 53 3PY -0.11350 0.12632 -0.20131 -0.53844 -2.77074 54 3PZ 1.10843 0.28806 0.31233 0.09300 2.23187 55 4XX 0.05959 0.00904 -0.14620 -0.06652 -0.11371 56 4YY -0.01024 0.01264 0.05376 -0.02260 -0.01069 57 4ZZ -0.11229 0.03848 0.07481 0.10907 0.15333 58 4XY -0.00792 0.00974 0.00623 -0.10962 0.02346 59 4XZ -0.04928 0.01282 -0.05170 -0.19414 -0.16025 60 4YZ 0.04930 -0.04449 0.02241 0.00901 -0.02010 61 5 H 1S 0.44726 -0.19589 -0.05016 -0.14879 0.38541 62 2S 0.73903 -0.30837 -0.06928 -0.15474 0.72765 63 6 H 1S -0.44729 0.19596 -0.05025 -0.14897 -0.38545 64 2S -0.73895 0.30846 -0.06945 -0.15506 -0.72779 65 7 C 1S -0.02562 -0.00957 -0.00971 -0.00081 0.01111 66 2S -0.35280 0.21763 -0.22777 -0.05499 0.43055 67 2PX -0.03962 -0.04218 0.06770 0.08526 -0.15587 68 2PY -0.01677 -0.00710 -0.03189 -0.04334 0.06701 69 2PZ -0.11206 0.13184 -0.11005 0.07889 0.05167 70 3S 1.89831 -0.80593 0.30337 0.12037 -1.17151 71 3PX 0.59174 -0.81561 0.07512 -0.22853 0.18371 72 3PY -1.30752 -0.56435 0.00412 0.15244 0.37614 73 3PZ 0.67933 -1.35642 0.26603 -0.22015 -0.27971 74 4XX -0.12558 -0.07900 -0.15451 0.20370 -0.06917 75 4YY 0.01034 0.00531 0.00759 0.02281 -0.01302 76 4ZZ 0.09125 0.00618 0.08743 -0.24569 0.08036 77 4XY -0.02496 -0.01110 0.24786 0.05572 0.02230 78 4XZ -0.04603 -0.02117 -0.11899 -0.01121 0.06155 79 4YZ 0.00480 0.00069 -0.02429 -0.07455 -0.00710 80 8 H 1S 0.19117 -0.11309 0.10668 -0.01372 -0.02717 81 2S 0.28863 -0.20175 0.01910 -0.17486 -0.02183 82 9 C 1S 0.02562 0.00957 -0.00970 -0.00083 -0.01112 83 2S 0.35273 -0.21753 -0.22777 -0.05533 -0.43054 84 2PX 0.03965 0.04214 0.06775 0.08535 0.15577 85 2PY -0.01675 -0.00714 0.03189 0.04340 0.06698 86 2PZ 0.11207 -0.13178 -0.11008 0.07882 -0.05171 87 3S -1.89826 0.80581 0.30309 0.12131 1.17166 88 3PX -0.59197 0.81567 0.07506 -0.22854 -0.18345 89 3PY -1.30761 -0.56430 -0.00454 -0.15229 0.37614 90 3PZ -0.67962 1.35634 0.26621 -0.21973 0.27999 91 4XX 0.12557 0.07901 -0.15445 0.20375 0.06900 92 4YY -0.01033 -0.00531 0.00757 0.02281 0.01299 93 4ZZ -0.09127 -0.00618 0.08742 -0.24574 -0.08013 94 4XY -0.02486 -0.01108 -0.24784 -0.05570 0.02244 95 4XZ 0.04608 0.02120 -0.11901 -0.01124 -0.06151 96 4YZ 0.00474 0.00070 0.02428 0.07457 -0.00723 97 10 H 1S -0.19124 0.11309 0.10667 -0.01369 0.02715 98 2S -0.28881 0.20177 0.01910 -0.17483 0.02195 99 11 H 1S 0.23824 0.03850 0.16173 0.15256 0.25634 100 2S 0.29068 -0.01331 0.04426 0.21557 0.48503 101 12 H 1S -0.23820 -0.03859 0.16165 0.15239 -0.25628 102 2S -0.29047 0.01324 0.04415 0.21523 -0.48486 103 13 C 1S -0.00225 0.01045 -0.02368 0.01803 0.01163 104 2S -0.15601 0.22411 -0.47510 0.19963 0.13344 105 2PX 0.01328 -0.05942 -0.04664 0.11350 0.05483 106 2PY 0.01827 0.01182 -0.04039 0.04612 0.00470 107 2PZ -0.13749 0.03578 -0.06038 -0.09418 -0.16672 108 3S -0.07733 -0.78880 0.98386 -0.80112 -1.66436 109 3PX -0.33967 0.60505 0.12082 -0.40314 -1.03480 110 3PY -0.33718 -0.56070 -0.15489 0.11254 -0.09473 111 3PZ 0.32108 -0.25697 0.20559 0.07681 0.34453 112 4XX -0.05251 0.05322 0.02879 -0.14509 -0.08976 113 4YY -0.01895 0.00320 -0.02688 0.03314 0.00985 114 4ZZ 0.04479 -0.04361 -0.05753 0.12909 0.07451 115 4XY 0.03375 0.02310 -0.08174 0.06340 0.02823 116 4XZ 0.02049 -0.01880 -0.06609 -0.05460 -0.08538 117 4YZ 0.01577 -0.00523 -0.02220 -0.16986 -0.04778 118 14 H 1S 0.02926 -0.07101 -0.08843 0.10207 0.19927 119 2S 0.03015 0.04832 -0.03604 0.18967 0.32899 120 15 H 1S -0.08397 0.14725 -0.10330 0.09531 -0.10449 121 2S -0.22134 0.20804 -0.16666 -0.15188 -0.24699 122 16 C 1S 0.00228 -0.01044 -0.02368 0.01802 -0.01166 123 2S 0.15651 -0.22391 -0.47506 0.19952 -0.13386 124 2PX -0.01321 0.05943 -0.04664 0.11347 -0.05494 125 2PY 0.01822 0.01181 0.04042 -0.04612 0.00473 126 2PZ 0.13751 -0.03572 -0.06035 -0.09411 0.16672 127 3S 0.07604 0.78846 0.98376 -0.80008 1.66537 128 3PX 0.33939 -0.60503 0.12074 -0.40275 1.03506 129 3PY -0.33735 -0.56075 0.15457 -0.11271 -0.09454 130 3PZ -0.32132 0.25685 0.20552 0.07668 -0.34457 131 4XX 0.05252 -0.05318 0.02880 -0.14507 0.08979 132 4YY 0.01899 -0.00319 -0.02689 0.03313 -0.00991 133 4ZZ -0.04476 0.04358 -0.05752 0.12908 -0.07452 134 4XY 0.03370 0.02313 0.08176 -0.06335 0.02816 135 4XZ -0.02047 0.01883 -0.06611 -0.05452 0.08539 136 4YZ 0.01573 -0.00528 0.02221 0.16984 -0.04780 137 17 H 1S -0.02917 0.07103 -0.08839 0.10197 -0.19941 138 2S -0.03003 -0.04833 -0.03602 0.18950 -0.32917 139 18 H 1S 0.08407 -0.14719 -0.10329 0.09532 0.10435 140 2S 0.22146 -0.20793 -0.16664 -0.15180 0.24700 141 19 O 1S 0.01586 0.00317 0.02313 0.00412 -0.00570 142 2S 0.08188 0.05085 0.16117 0.02991 -0.03195 143 2PX 0.29759 0.40077 0.13402 0.09174 -0.05718 144 2PY -0.01109 -0.20435 0.03465 0.00214 0.00033 145 2PZ -0.07453 0.22286 -0.06894 -0.01145 -0.00974 146 3S -0.80760 0.25206 -0.83317 -0.12453 0.28181 147 3PX -0.54030 -1.41978 -0.30883 -0.27713 0.10556 148 3PY 0.26422 0.57004 0.09579 0.04477 -0.07877 149 3PZ 0.05219 -0.70381 0.10791 0.09007 0.02544 150 4XX 0.09910 0.02079 0.20354 -0.15973 0.04828 151 4YY 0.03543 0.10555 -0.14802 0.01982 -0.02454 152 4ZZ -0.03103 -0.08111 0.14088 0.16708 -0.06216 153 4XY -0.07206 -0.05404 -0.10631 -0.07784 0.06251 154 4XZ -0.09992 0.01064 -0.03846 0.05983 0.01871 155 4YZ 0.03435 0.00586 -0.09225 0.11410 -0.03446 156 20 O 1S -0.01586 -0.00317 0.02311 0.00412 0.00569 157 2S -0.08198 -0.05087 0.16103 0.02988 0.03194 158 2PX -0.29749 -0.40078 0.13385 0.09175 0.05703 159 2PY -0.01111 -0.20430 -0.03472 -0.00219 0.00032 160 2PZ 0.07453 -0.22285 -0.06897 -0.01148 0.00975 161 3S 0.80777 -0.25190 -0.83276 -0.12471 -0.28168 162 3PX 0.54007 1.41982 -0.30836 -0.27705 -0.10506 163 3PY 0.26425 0.56994 -0.09552 -0.04470 -0.07865 164 3PZ -0.05224 0.70386 0.10802 0.09014 -0.02548 165 4XX -0.09914 -0.02083 0.20350 -0.15977 -0.04811 166 4YY -0.03542 -0.10551 -0.14810 0.01981 0.02456 167 4ZZ 0.03099 0.08107 0.14088 0.16712 0.06195 168 4XY -0.07209 -0.05406 0.10628 0.07789 0.06241 169 4XZ 0.09990 -0.01063 -0.03847 0.05979 -0.01877 170 4YZ 0.03433 0.00583 0.09221 -0.11413 -0.03436 171 21 C 1S -0.00001 0.00001 -0.02261 -0.01888 0.00002 172 2S -0.00014 0.00010 -0.45083 -0.20954 0.00019 173 2PX 0.00003 0.00000 -0.11655 -0.01170 0.00001 174 2PY 0.06307 0.20287 0.00004 0.00002 -0.01397 175 2PZ 0.00001 0.00001 0.00355 0.00147 0.00000 176 3S 0.00036 -0.00026 1.47747 0.84502 -0.00073 177 3PX -0.00005 0.00001 0.16318 -0.00639 0.00001 178 3PY 0.55344 1.22030 0.00025 0.00002 -0.18474 179 3PZ -0.00005 0.00006 -0.36977 -0.17747 0.00014 180 4XX 0.00003 0.00003 -0.23559 0.00782 0.00001 181 4YY -0.00001 -0.00001 0.17133 -0.04017 0.00001 182 4ZZ -0.00002 -0.00001 0.03102 0.03383 -0.00002 183 4XY -0.03111 -0.13710 -0.00003 -0.00001 0.02981 184 4XZ 0.00002 0.00002 -0.13750 0.10838 -0.00005 185 4YZ -0.13790 -0.15994 0.00000 0.00000 0.02514 186 22 H 1S -0.00006 0.00003 -0.15792 -0.12185 0.00010 187 2S -0.00003 0.00004 -0.42771 -0.09763 0.00010 188 23 H 1S -0.00004 0.00001 -0.00083 -0.07501 0.00006 189 2S -0.00002 0.00003 -0.13070 -0.10662 0.00007 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53313 1.56388 1 1 C 1S -0.00268 0.00161 -0.00073 0.00375 -0.00230 2 2S -0.00564 -0.17458 -0.16645 -0.13253 0.11639 3 2PX -0.07810 0.07069 -0.03913 -0.04427 0.05907 4 2PY -0.04394 0.08792 0.00474 0.07031 -0.02254 5 2PZ 0.03101 0.13654 0.06154 0.19853 -0.01873 6 3S 0.38325 -0.40452 0.87278 -0.51694 0.51500 7 3PX 0.17727 -0.07254 -0.38909 -0.20630 -0.36317 8 3PY 0.41751 -0.51562 -0.28467 -0.59109 -0.27595 9 3PZ 0.15061 -0.20489 -0.87026 -0.27064 -0.38671 10 4XX -0.14192 -0.03449 -0.01583 -0.09013 -0.08200 11 4YY 0.01131 0.00712 -0.00374 -0.06484 -0.00012 12 4ZZ 0.14460 0.02634 0.04308 0.18478 0.05811 13 4XY 0.04860 0.24115 0.02036 -0.40931 0.02198 14 4XZ -0.18510 -0.06327 -0.10526 -0.04766 0.03184 15 4YZ 0.05617 -0.00899 0.02364 0.26784 -0.01031 16 2 C 1S -0.01079 -0.04231 0.00030 -0.01460 0.02191 17 2S -0.09069 -0.48606 -0.14066 -0.06209 0.41633 18 2PX -0.03343 -0.06890 -0.13452 -0.03966 0.07309 19 2PY 0.08534 -0.04514 -0.02386 -0.03546 -0.06148 20 2PZ 0.06342 0.06736 0.02456 0.01696 -0.04953 21 3S 0.16431 1.73938 -0.22129 0.14435 -1.51012 22 3PX -0.13924 -0.09164 0.04220 0.67321 0.29097 23 3PY -0.35175 0.33655 0.46189 0.54022 0.83503 24 3PZ -0.42318 -0.09738 -0.35567 0.51685 0.25088 25 4XX 0.04852 -0.13957 0.10986 -0.02553 -0.00823 26 4YY 0.08152 0.01967 -0.02667 -0.00023 -0.01450 27 4ZZ -0.14011 0.07059 -0.06684 0.01347 -0.00640 28 4XY -0.13855 -0.18335 -0.12811 -0.03940 0.08379 29 4XZ 0.10009 0.10617 0.06125 -0.05442 0.08717 30 4YZ -0.01124 0.16330 0.02035 -0.03371 -0.07284 31 3 C 1S -0.01079 -0.04230 -0.00030 -0.01460 -0.02192 32 2S -0.09059 -0.48608 0.14066 -0.06223 -0.41651 33 2PX -0.03346 -0.06894 0.13450 -0.03966 -0.07310 34 2PY -0.08529 0.04515 -0.02388 0.03543 -0.06149 35 2PZ 0.06334 0.06745 -0.02456 0.01701 0.04955 36 3S 0.16333 1.73986 0.22128 0.14519 1.51078 37 3PX -0.13892 -0.09190 -0.04219 0.67304 -0.29101 38 3PY 0.35084 -0.33608 0.46188 -0.53971 0.83527 39 3PZ -0.42287 -0.09780 0.35578 0.51690 -0.25116 40 4XX 0.04853 -0.13949 -0.10991 -0.02557 0.00829 41 4YY 0.08146 0.01968 0.02670 -0.00022 0.01447 42 4ZZ -0.14007 0.07053 0.06687 0.01351 0.00635 43 4XY 0.13849 0.18348 -0.12807 0.03943 0.08375 44 4XZ 0.10009 0.10618 -0.06122 -0.05447 -0.08719 45 4YZ 0.01120 -0.16330 0.02030 0.03371 -0.07277 46 4 C 1S -0.00270 0.00163 0.00073 0.00376 0.00230 47 2S -0.00590 -0.17435 0.16639 -0.13233 -0.11630 48 2PX -0.07802 0.07061 0.03914 -0.04429 -0.05906 49 2PY 0.04395 -0.08794 0.00472 -0.07032 -0.02251 50 2PZ 0.03104 0.13652 -0.06153 0.19850 0.01870 51 3S 0.38508 -0.40581 -0.87284 -0.51822 -0.51503 52 3PX 0.17664 -0.07214 0.38907 -0.20591 0.36321 53 3PY -0.41633 0.51462 -0.28462 0.59065 -0.27616 54 3PZ 0.14963 -0.20432 0.87020 -0.26992 0.38687 55 4XX -0.14190 -0.03459 0.01588 -0.09006 0.08199 56 4YY 0.01133 0.00716 0.00375 -0.06491 0.00012 57 4ZZ 0.14457 0.02642 -0.04313 0.18477 -0.05810 58 4XY -0.04858 -0.24114 0.02026 0.40934 0.02193 59 4XZ -0.18505 -0.06337 0.10527 -0.04768 -0.03183 60 4YZ -0.05615 0.00898 0.02366 -0.26784 -0.01029 61 5 H 1S -0.17133 0.07843 0.16839 0.07808 0.04449 62 2S -0.16475 0.23291 0.28846 0.28748 0.17325 63 6 H 1S -0.17112 0.07830 -0.16837 0.07799 -0.04455 64 2S -0.16436 0.23266 -0.28842 0.28727 -0.17333 65 7 C 1S 0.00938 0.01923 -0.00278 0.01315 -0.01254 66 2S 0.16059 0.27597 -0.12764 0.33371 0.03130 67 2PX -0.10327 -0.06931 0.01682 -0.10649 -0.04722 68 2PY -0.01880 -0.00382 -0.04230 0.03985 0.00251 69 2PZ 0.07023 0.06906 -0.05209 0.06972 -0.04360 70 3S -0.41394 -0.81558 1.20757 -0.77878 -0.89583 71 3PX 0.04827 -0.02193 0.33435 0.07988 -1.05678 72 3PY -0.07473 -0.27807 -0.99049 -0.31457 -0.25598 73 3PZ -0.12784 -0.24070 0.70347 -0.15215 -0.30038 74 4XX -0.18102 0.01176 -0.06920 0.01366 0.00231 75 4YY 0.04353 0.05877 0.01656 0.05110 0.00539 76 4ZZ 0.12287 -0.08189 0.08152 -0.09639 -0.08965 77 4XY -0.25745 -0.01949 0.04598 -0.00809 0.00893 78 4XZ 0.09086 -0.02203 -0.01314 0.01933 -0.01458 79 4YZ 0.20777 -0.03225 -0.03898 -0.04745 -0.03631 80 8 H 1S 0.06377 0.13118 0.18126 0.10250 0.01974 81 2S -0.01704 0.03509 0.29905 0.14001 0.07223 82 9 C 1S 0.00938 0.01922 0.00278 0.01315 0.01255 83 2S 0.16064 0.27578 0.12758 0.33370 -0.03116 84 2PX -0.10332 -0.06926 -0.01682 -0.10649 0.04723 85 2PY 0.01876 0.00384 -0.04227 -0.03986 0.00248 86 2PZ 0.07021 0.06907 0.05210 0.06972 0.04359 87 3S -0.41384 -0.81470 -1.20727 -0.77881 0.89544 88 3PX 0.04845 -0.02196 -0.33433 0.07992 1.05671 89 3PY 0.07470 0.27856 -0.99067 0.31462 -0.25580 90 3PZ -0.12773 -0.24057 -0.70355 -0.15205 0.30033 91 4XX -0.18108 0.01178 0.06927 0.01371 -0.00237 92 4YY 0.04357 0.05877 -0.01657 0.05110 -0.00539 93 4ZZ 0.12288 -0.08190 -0.08157 -0.09644 0.08971 94 4XY 0.25743 0.01950 0.04606 0.00810 0.00884 95 4XZ 0.09089 -0.02205 0.01315 0.01932 0.01460 96 4YZ -0.20778 0.03226 -0.03902 0.04748 -0.03626 97 10 H 1S 0.06374 0.13120 -0.18131 0.10252 -0.01973 98 2S -0.01700 0.03515 -0.29916 0.14009 -0.07213 99 11 H 1S -0.02406 -0.24027 0.04474 -0.18981 0.06558 100 2S 0.15810 -0.32281 0.17372 -0.22267 0.12606 101 12 H 1S -0.02395 -0.24033 -0.04472 -0.18987 -0.06561 102 2S 0.15835 -0.32292 -0.17371 -0.22278 -0.12604 103 13 C 1S 0.00349 0.03314 -0.01576 -0.01336 0.03624 104 2S -0.11499 0.38848 -0.20405 -0.17966 0.45648 105 2PX -0.07358 -0.02902 0.01028 0.04529 -0.07831 106 2PY -0.04554 0.03212 0.00600 -0.05144 -0.04417 107 2PZ -0.06997 0.03212 -0.05655 0.09616 0.00786 108 3S -0.30025 -1.21856 0.52014 0.88472 -2.30631 109 3PX -0.07010 -0.05395 -0.12690 0.23096 0.02745 110 3PY 0.16021 0.32898 -0.15345 -0.14694 -0.25767 111 3PZ 0.04692 -0.26523 0.23765 0.04803 -0.35586 112 4XX -0.05393 0.20153 -0.01897 -0.00387 0.06814 113 4YY 0.00678 0.03587 -0.01412 0.05406 -0.00585 114 4ZZ 0.05478 -0.19889 0.00877 -0.05601 -0.03924 115 4XY 0.08466 -0.17024 0.01872 -0.15776 0.02867 116 4XZ -0.03513 0.03493 0.02771 -0.13541 -0.05158 117 4YZ -0.06338 0.19533 0.03715 -0.05816 0.03334 118 14 H 1S 0.02540 0.12223 -0.02465 -0.05448 0.07920 119 2S 0.06256 0.09203 0.00515 -0.14045 0.19864 120 15 H 1S -0.02728 0.16911 -0.10071 -0.00143 0.13362 121 2S 0.02034 0.16211 -0.18072 -0.01091 0.27949 122 16 C 1S 0.00350 0.03313 0.01576 -0.01336 -0.03623 123 2S -0.11494 0.38837 0.20408 -0.17968 -0.45633 124 2PX -0.07355 -0.02906 -0.01028 0.04530 0.07829 125 2PY 0.04555 -0.03212 0.00598 0.05142 -0.04418 126 2PZ -0.07006 0.03216 0.05655 0.09619 -0.00789 127 3S -0.30105 -1.21784 -0.52015 0.88514 2.30566 128 3PX -0.07067 -0.05353 0.12692 0.23120 -0.02761 129 3PY -0.16019 -0.32889 -0.15341 0.14684 -0.25783 130 3PZ 0.04710 -0.26533 -0.23771 0.04796 0.35576 131 4XX -0.05400 0.20158 0.01904 -0.00387 -0.06818 132 4YY 0.00679 0.03586 0.01411 0.05404 0.00584 133 4ZZ 0.05484 -0.19894 -0.00883 -0.05599 0.03931 134 4XY -0.08466 0.17024 0.01877 0.15779 0.02859 135 4XZ -0.03516 0.03492 -0.02767 -0.13539 0.05160 136 4YZ 0.06340 -0.19536 0.03709 0.05819 0.03336 137 17 H 1S 0.02549 0.12214 0.02465 -0.05453 -0.07916 138 2S 0.06272 0.09189 -0.00516 -0.14051 -0.19859 139 18 H 1S -0.02733 0.16914 0.10074 -0.00139 -0.13359 140 2S 0.02019 0.16219 0.18073 -0.01086 -0.27945 141 19 O 1S -0.00034 0.00208 0.02343 0.00646 -0.05017 142 2S 0.02721 0.05440 0.35149 0.11973 -0.92093 143 2PX -0.00333 0.07247 0.02438 0.02792 0.09157 144 2PY -0.02778 -0.06618 -0.11364 -0.04316 0.15009 145 2PZ 0.10078 0.06320 0.09494 0.06282 0.11096 146 3S -0.09082 -0.14539 -1.13419 -0.31121 2.50859 147 3PX -0.10184 -0.45844 -0.01320 -0.28589 -0.39503 148 3PY 0.13774 0.28358 0.45119 0.26316 -0.50064 149 3PZ -0.37374 -0.27385 -0.29508 -0.23720 -0.52226 150 4XX 0.16973 -0.02406 0.02053 -0.02799 -0.35096 151 4YY 0.02398 -0.00750 0.17651 0.02923 -0.34550 152 4ZZ -0.18458 0.07011 0.08354 0.08706 0.02104 153 4XY 0.06187 -0.05493 0.10320 -0.04247 0.03625 154 4XZ -0.04300 0.02503 0.15575 0.04488 -0.13253 155 4YZ -0.10339 0.01747 -0.29788 0.03483 -0.18446 156 20 O 1S -0.00034 0.00209 -0.02344 0.00646 0.05017 157 2S 0.02715 0.05456 -0.35151 0.11975 0.92088 158 2PX -0.00338 0.07253 -0.02444 0.02795 -0.09151 159 2PY 0.02775 0.06623 -0.11366 0.04316 0.15011 160 2PZ 0.10073 0.06325 -0.09498 0.06283 -0.11092 161 3S -0.09070 -0.14590 1.13434 -0.31133 -2.50849 162 3PX -0.10160 -0.45859 0.01341 -0.28601 0.39480 163 3PY -0.13760 -0.28380 0.45134 -0.26321 -0.50075 164 3PZ -0.37361 -0.27397 0.29522 -0.23722 0.52213 165 4XX 0.16977 -0.02406 -0.02057 -0.02802 0.35095 166 4YY 0.02391 -0.00741 -0.17646 0.02926 0.34549 167 4ZZ -0.18460 0.07015 -0.08358 0.08708 -0.02107 168 4XY -0.06189 0.05494 0.10320 0.04251 0.03623 169 4XZ -0.04302 0.02506 -0.15574 0.04486 0.13252 170 4YZ 0.10341 -0.01746 -0.29792 -0.03491 -0.18441 171 21 C 1S -0.01050 -0.02737 0.00000 -0.02244 0.00000 172 2S -0.19025 -0.35421 0.00007 -0.27261 -0.00006 173 2PX 0.00545 -0.03565 0.00001 -0.01999 0.00000 174 2PY 0.00003 -0.00003 0.11157 -0.00001 -0.10501 175 2PZ -0.03036 -0.03287 0.00001 -0.03928 0.00000 176 3S 0.72257 1.57223 -0.00033 1.25957 0.00025 177 3PX -0.29700 -0.24148 0.00004 -0.27730 -0.00002 178 3PY 0.00013 -0.00015 0.38357 -0.00007 -0.20251 179 3PZ 0.30803 0.08597 0.00004 0.16467 -0.00004 180 4XX 0.03060 -0.01194 0.00001 0.00893 0.00000 181 4YY 0.05458 0.04022 -0.00004 0.01871 0.00000 182 4ZZ -0.08915 -0.02025 0.00003 -0.01475 0.00001 183 4XY -0.00002 0.00003 -0.23546 0.00000 -0.06824 184 4XZ -0.06496 0.01298 0.00001 0.01879 -0.00001 185 4YZ 0.00001 -0.00001 0.45727 0.00005 0.21569 186 22 H 1S 0.02380 -0.11256 0.00003 -0.07450 -0.00004 187 2S 0.02664 -0.10816 0.00005 -0.02867 -0.00004 188 23 H 1S -0.08105 -0.15985 0.00002 -0.15855 -0.00002 189 2S -0.17376 -0.25742 0.00003 -0.22678 -0.00002 126 127 128 129 130 V V V V V Eigenvalues -- 1.58415 1.62899 1.64403 1.67984 1.73244 1 1 C 1S -0.00060 0.02160 0.02047 0.00958 -0.00547 2 2S 0.04557 0.48674 0.38913 0.08347 -0.06788 3 2PX 0.03388 -0.00539 0.01782 0.04112 0.06330 4 2PY -0.00403 -0.02632 -0.00993 -0.02509 -0.09795 5 2PZ -0.00587 -0.11272 -0.08267 -0.04933 0.11183 6 3S -0.09871 -2.72285 -2.46960 -0.22009 0.02458 7 3PX -0.00504 0.85713 0.57644 -0.06389 0.08473 8 3PY 0.06215 1.27710 0.53983 0.09886 0.34381 9 3PZ 0.21703 1.93342 1.67346 0.14663 0.17805 10 4XX 0.01868 0.01241 0.10257 0.12537 0.09064 11 4YY 0.03277 0.00944 0.01718 0.06435 -0.12720 12 4ZZ -0.05554 -0.05237 -0.12352 -0.18998 0.04831 13 4XY 0.03339 -0.07338 -0.08496 0.01837 0.08623 14 4XZ 0.10099 0.14824 0.17424 0.11089 0.20220 15 4YZ 0.02202 -0.03328 -0.02884 -0.09137 -0.02990 16 2 C 1S -0.05602 0.00147 -0.03658 0.02156 -0.01406 17 2S -0.71942 -0.05996 -0.54508 0.14567 -0.12226 18 2PX -0.06385 0.06369 -0.03484 0.07051 -0.00256 19 2PY -0.01492 0.02046 -0.01494 0.02119 0.09582 20 2PZ 0.08755 0.10288 0.06337 0.00058 -0.03759 21 3S 2.36945 1.38631 3.02949 -0.58518 0.45473 22 3PX 0.06893 -0.14281 0.02340 0.08790 -0.07119 23 3PY 0.03220 -1.04044 -0.96437 -0.45657 -0.74344 24 3PZ -0.79613 0.09226 -0.02299 0.20404 -0.02642 25 4XX 0.09344 -0.13610 -0.09539 0.03002 0.01168 26 4YY -0.07409 0.01157 -0.06453 -0.09216 0.01318 27 4ZZ -0.07267 0.14080 0.16993 0.09674 -0.03440 28 4XY 0.16160 0.11947 0.11191 0.02558 -0.08322 29 4XZ -0.06433 -0.16394 -0.22868 -0.04361 -0.05368 30 4YZ -0.11105 -0.04830 0.01798 0.06228 -0.16048 31 3 C 1S -0.05602 -0.00147 0.03657 0.02154 -0.01405 32 2S -0.71955 0.05998 0.54493 0.14549 -0.12215 33 2PX -0.06382 -0.06372 0.03482 0.07048 -0.00260 34 2PY 0.01490 0.02049 -0.01489 -0.02118 -0.09576 35 2PZ 0.08756 -0.10289 -0.06336 0.00059 -0.03763 36 3S 2.37057 -1.38636 -3.02905 -0.58458 0.45464 37 3PX 0.06887 0.14266 -0.02322 0.08800 -0.07129 38 3PY -0.03141 -1.04073 -0.96476 0.45657 0.74322 39 3PZ -0.79574 -0.09236 0.02284 0.20410 -0.02669 40 4XX 0.09337 0.13610 0.09543 0.03000 0.01168 41 4YY -0.07406 -0.01158 0.06445 -0.09221 0.01317 42 4ZZ -0.07263 -0.14081 -0.16990 0.09678 -0.03438 43 4XY -0.16168 0.11945 0.11185 -0.02562 0.08319 44 4XZ -0.06439 0.16395 0.22862 -0.04362 -0.05366 45 4YZ 0.11107 -0.04829 0.01797 -0.06228 0.16045 46 4 C 1S -0.00059 -0.02160 -0.02047 0.00959 -0.00547 47 2S 0.04591 -0.48673 -0.38917 0.08343 -0.06789 48 2PX 0.03390 0.00538 -0.01781 0.04112 0.06332 49 2PY 0.00401 -0.02632 -0.00996 0.02509 0.09796 50 2PZ -0.00593 0.11271 0.08269 -0.04931 0.11182 51 3S -0.10070 2.72299 2.46957 -0.22011 0.02490 52 3PX -0.00465 -0.85701 -0.57654 -0.06392 0.08462 53 3PY -0.06264 1.27723 0.54009 -0.09859 -0.34386 54 3PZ 0.21815 -1.93348 -1.67357 0.14667 0.17779 55 4XX 0.01868 -0.01248 -0.10254 0.12541 0.09064 56 4YY 0.03278 -0.00943 -0.01716 0.06435 -0.12718 57 4ZZ -0.05556 0.05242 0.12347 -0.19001 0.04829 58 4XY -0.03336 -0.07335 -0.08487 -0.01838 -0.08625 59 4XZ 0.10105 -0.14826 -0.17415 0.11091 0.20220 60 4YZ -0.02203 -0.03326 -0.02884 0.09138 0.02987 61 5 H 1S -0.06980 -0.32721 -0.15574 0.06283 -0.20916 62 2S -0.06462 -0.66261 -0.41813 -0.04246 -0.09360 63 6 H 1S -0.06992 0.32722 0.15580 0.06287 -0.20913 64 2S -0.06488 0.66262 0.41821 -0.04241 -0.09354 65 7 C 1S 0.04066 -0.00844 0.02736 0.00905 0.01834 66 2S 0.52717 -0.22198 0.21660 -0.04806 0.22462 67 2PX -0.01802 0.09472 -0.05089 0.00757 -0.06147 68 2PY 0.07981 -0.01178 0.09699 0.05755 -0.08124 69 2PZ 0.01403 -0.10762 -0.02669 -0.00418 0.04732 70 3S -2.00386 0.73852 -0.54138 -0.27120 -0.77462 71 3PX -0.05176 -0.04204 0.48861 0.07941 -0.16821 72 3PY -0.96006 -0.15210 -0.97633 -0.43130 -0.08376 73 3PZ -0.23850 0.08460 0.66847 0.34486 -0.28492 74 4XX -0.07815 -0.23521 0.16379 0.13933 0.05903 75 4YY 0.00161 -0.01019 -0.00344 -0.02879 -0.03150 76 4ZZ 0.10228 0.25190 -0.09967 -0.07156 0.01786 77 4XY 0.10244 0.03041 -0.07177 -0.24326 -0.13853 78 4XZ -0.07964 0.00451 -0.10586 -0.15828 -0.14888 79 4YZ -0.10895 0.08452 -0.11828 0.13207 0.05634 80 8 H 1S 0.27275 -0.11771 0.34742 0.22651 0.09206 81 2S 0.37644 0.01291 0.64719 0.30344 0.03804 82 9 C 1S 0.04067 0.00843 -0.02734 0.00906 0.01832 83 2S 0.52735 0.22190 -0.21632 -0.04807 0.22439 84 2PX -0.01808 -0.09470 0.05088 0.00754 -0.06142 85 2PY -0.07980 -0.01179 0.09696 -0.05756 0.08125 86 2PZ 0.01400 0.10761 0.02668 -0.00418 0.04734 87 3S -2.00503 -0.73830 0.54032 -0.27065 -0.77363 88 3PX -0.05204 0.04208 -0.48861 0.07989 -0.16851 89 3PY 0.95992 -0.15218 -0.97576 0.43179 0.08416 90 3PZ -0.23839 -0.08458 -0.66856 0.34533 -0.28504 91 4XX -0.07809 0.23518 -0.16375 0.13943 0.05904 92 4YY 0.00159 0.01017 0.00343 -0.02874 -0.03147 93 4ZZ 0.10221 -0.25186 0.09966 -0.07168 0.01782 94 4XY -0.10244 0.03035 -0.07172 0.24332 0.13855 95 4XZ -0.07969 -0.00447 0.10574 -0.15828 -0.14888 96 4YZ 0.10901 0.08453 -0.11823 -0.13204 -0.05638 97 10 H 1S 0.27286 0.11767 -0.34725 0.22664 0.09199 98 2S 0.37662 -0.01296 -0.64693 0.30368 0.03796 99 11 H 1S -0.29121 -0.08854 0.05401 0.24693 0.06006 100 2S -0.27512 -0.25825 -0.03618 0.25992 0.32691 101 12 H 1S -0.29128 0.08848 -0.05412 0.24697 0.06011 102 2S -0.27528 0.25813 0.03598 0.25998 0.32700 103 13 C 1S 0.02933 0.01379 -0.03129 -0.01082 0.01266 104 2S 0.34058 0.17095 -0.39403 -0.13443 0.14449 105 2PX -0.06273 -0.00322 0.01371 0.00117 0.05947 106 2PY 0.00888 0.01624 0.02863 0.06730 -0.04615 107 2PZ -0.01445 0.08036 0.02480 0.02397 0.07936 108 3S -1.52546 0.04319 2.13554 0.56074 -0.49634 109 3PX -0.34022 0.52591 0.51532 0.03101 -0.18395 110 3PY 0.44500 0.04229 0.31616 -0.34549 0.00061 111 3PZ -0.20577 -0.32616 0.07645 0.02758 -0.27847 112 4XX -0.11334 0.01155 -0.02946 -0.00062 -0.07464 113 4YY 0.00911 0.01787 0.01858 -0.03724 0.19549 114 4ZZ 0.14077 -0.01801 0.00713 0.02356 -0.10998 115 4XY 0.23739 -0.01243 -0.01324 -0.14303 -0.13294 116 4XZ 0.04409 0.03700 0.03744 -0.11664 -0.20802 117 4YZ -0.02300 -0.05950 -0.10131 -0.19883 -0.05958 118 14 H 1S 0.14525 -0.03895 -0.18405 -0.00292 0.05824 119 2S 0.06357 -0.12580 -0.15309 -0.12010 -0.08434 120 15 H 1S 0.06025 0.18494 -0.02865 -0.06296 0.06079 121 2S 0.16024 0.21076 -0.03005 -0.07891 0.02390 122 16 C 1S 0.02933 -0.01378 0.03129 -0.01083 0.01262 123 2S 0.34059 -0.17094 0.39403 -0.13448 0.14396 124 2PX -0.06272 0.00321 -0.01371 0.00119 0.05941 125 2PY -0.00887 0.01628 0.02865 -0.06730 0.04613 126 2PZ -0.01442 -0.08036 -0.02476 0.02397 0.07936 127 3S -1.52509 -0.04325 -2.13552 0.56101 -0.49462 128 3PX -0.34015 -0.52588 -0.51532 0.03102 -0.18365 129 3PY -0.44523 0.04217 0.31613 0.34549 -0.00090 130 3PZ -0.20572 0.32624 -0.07638 0.02768 -0.27854 131 4XX -0.11336 -0.01156 0.02941 -0.00065 -0.07465 132 4YY 0.00914 -0.01785 -0.01855 -0.03728 0.19547 133 4ZZ 0.14076 0.01801 -0.00711 0.02362 -0.10998 134 4XY -0.23736 -0.01249 -0.01329 0.14301 0.13299 135 4XZ 0.04412 -0.03698 -0.03747 -0.11661 -0.20805 136 4YZ 0.02302 -0.05955 -0.10127 0.19884 0.05964 137 17 H 1S 0.14523 0.03896 0.18409 -0.00294 0.05806 138 2S 0.06361 0.12586 0.15305 -0.12012 -0.08451 139 18 H 1S 0.06028 -0.18494 0.02864 -0.06299 0.06067 140 2S 0.16031 -0.21075 0.03007 -0.07895 0.02390 141 19 O 1S 0.00413 -0.00369 0.00932 0.04053 -0.04801 142 2S 0.02567 -0.00660 0.05012 0.59305 -0.58839 143 2PX 0.15426 0.00056 0.04811 0.00244 -0.00415 144 2PY -0.13997 -0.03824 0.00192 -0.14687 0.00915 145 2PZ 0.16756 -0.06128 0.08891 0.04745 0.02381 146 3S -0.08063 0.02856 -0.35059 -1.93794 2.11708 147 3PX -0.89314 0.17054 -0.36404 -0.33577 -0.07057 148 3PY 0.64924 -0.01026 0.26639 0.87762 -0.54098 149 3PZ -0.67186 0.07628 -0.31503 -0.34423 -0.17289 150 4XX 0.03007 0.25986 -0.26315 0.16592 -0.14368 151 4YY -0.05155 -0.08044 0.18191 0.18365 -0.29650 152 4ZZ 0.04476 -0.18961 0.14450 0.09027 0.02487 153 4XY -0.03608 0.10597 -0.01069 -0.15152 -0.00927 154 4XZ -0.02904 -0.04042 -0.00412 0.08152 -0.22998 155 4YZ -0.07754 -0.23889 0.04720 0.04682 -0.02472 156 20 O 1S 0.00412 0.00369 -0.00931 0.04055 -0.04801 157 2S 0.02529 0.00650 -0.04999 0.59327 -0.58843 158 2PX 0.15433 -0.00057 -0.04808 0.00241 -0.00416 159 2PY 0.13989 -0.03828 0.00203 0.14688 -0.00914 160 2PZ 0.16761 0.06126 -0.08884 0.04749 0.02381 161 3S -0.07968 -0.02829 0.35027 -1.93872 2.11721 162 3PX -0.89345 -0.17041 0.36361 -0.33573 -0.07056 163 3PY -0.64900 -0.01009 0.26594 -0.87780 0.54094 164 3PZ -0.67213 -0.07617 0.31468 -0.34429 -0.17289 165 4XX 0.02987 -0.25987 0.26317 0.16585 -0.14370 166 4YY -0.05166 0.08043 -0.18192 0.18379 -0.29652 167 4ZZ 0.04482 0.18956 -0.14442 0.09037 0.02489 168 4XY 0.03611 0.10594 -0.01063 0.15156 0.00930 169 4XZ -0.02912 0.04040 0.00411 0.08158 -0.22998 170 4YZ 0.07751 -0.23887 0.04720 -0.04690 0.02471 171 21 C 1S -0.04643 0.00001 -0.00001 -0.03928 0.02829 172 2S -0.53519 0.00008 -0.00015 -0.51799 0.45826 173 2PX -0.09174 0.00001 -0.00004 -0.11898 0.03047 174 2PY 0.00001 -0.04569 0.14167 -0.00003 0.00000 175 2PZ -0.04880 0.00001 -0.00002 -0.08689 0.00222 176 3S 2.74953 -0.00037 0.00082 2.87766 -1.93181 177 3PX -0.45502 0.00009 -0.00016 -0.75714 0.55804 178 3PY -0.00003 -0.22002 0.48692 -0.00009 -0.00001 179 3PZ 0.07276 -0.00003 0.00008 0.25055 0.35574 180 4XX -0.01595 0.00001 -0.00003 -0.07967 -0.06672 181 4YY 0.11188 -0.00002 0.00005 0.20624 -0.07573 182 4ZZ -0.05340 0.00001 -0.00001 -0.10378 0.13786 183 4XY 0.00001 0.02143 -0.16951 0.00003 0.00002 184 4XZ -0.07368 0.00000 -0.00003 0.02839 -0.16615 185 4YZ 0.00002 0.10866 0.09308 0.00000 -0.00002 186 22 H 1S -0.23822 0.00002 -0.00005 -0.08407 0.08228 187 2S -0.20623 0.00001 -0.00004 -0.06603 0.19710 188 23 H 1S -0.25237 0.00003 -0.00008 -0.26940 0.06817 189 2S -0.34880 0.00006 -0.00013 -0.45996 0.09337 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79217 1.85799 1.87088 1 1 C 1S 0.01711 -0.00411 0.00507 0.01770 0.01322 2 2S 0.11571 -0.13929 0.03855 0.01746 0.13363 3 2PX -0.01691 -0.00715 0.06273 0.04296 -0.03975 4 2PY 0.02516 0.09388 -0.10512 0.10322 -0.00101 5 2PZ 0.05630 0.04235 0.09044 0.05772 -0.08588 6 3S -1.47965 0.04843 -0.30132 -1.31323 -0.41063 7 3PX 0.20217 0.11752 0.17601 0.30587 -0.02981 8 3PY -0.12621 -0.01357 0.40581 0.53372 -0.15329 9 3PZ 0.93737 0.13468 0.47376 0.65207 0.07530 10 4XX -0.06274 -0.10231 0.04181 0.07347 0.26303 11 4YY -0.01050 0.14243 -0.04190 -0.13177 -0.03436 12 4ZZ 0.05553 -0.03611 0.03459 0.02412 -0.16871 13 4XY 0.04588 0.02459 0.16096 -0.02950 -0.04687 14 4XZ -0.01731 0.00698 0.18059 0.11432 -0.19662 15 4YZ 0.00323 0.15732 0.05025 0.03160 -0.03464 16 2 C 1S -0.02759 -0.00160 -0.00857 -0.00400 0.00633 17 2S -0.50691 -0.31135 -0.28813 0.12721 0.07790 18 2PX 0.02873 0.12855 -0.01923 0.03715 -0.05605 19 2PY 0.13565 0.10979 0.10720 -0.05726 -0.05503 20 2PZ 0.13709 0.19055 0.03790 -0.05340 0.03731 21 3S 0.90762 0.57749 0.84829 0.51188 -0.12411 22 3PX 0.59690 -0.21098 -0.13614 -0.30375 0.29133 23 3PY -0.60183 -0.50005 -1.03634 -0.60028 -0.09771 24 3PZ 0.75383 -0.27264 0.06216 0.55126 0.11938 25 4XX -0.08693 -0.01741 0.03355 0.31117 0.15394 26 4YY -0.02218 0.01363 0.03354 -0.12842 -0.11025 27 4ZZ 0.06479 0.02211 -0.02835 -0.18713 0.02745 28 4XY -0.10250 0.19858 0.01987 0.11425 -0.17321 29 4XZ 0.03300 0.10310 -0.05333 -0.12178 -0.16785 30 4YZ -0.04999 0.17125 -0.10776 -0.39387 0.14883 31 3 C 1S 0.02759 -0.00160 -0.00856 0.00400 0.00633 32 2S 0.50688 -0.31142 -0.28789 -0.12708 0.07775 33 2PX -0.02864 0.12853 -0.01925 -0.03715 -0.05608 34 2PY 0.13568 -0.10983 -0.10716 -0.05723 0.05502 35 2PZ -0.13705 0.19057 0.03784 0.05339 0.03730 36 3S -0.90759 0.57719 0.84750 -0.51223 -0.12352 37 3PX -0.59696 -0.21065 -0.13616 0.30370 0.29128 38 3PY -0.60215 0.49998 1.03594 -0.60055 0.09768 39 3PZ -0.75398 -0.27242 0.06184 -0.55122 0.11920 40 4XX 0.08685 -0.01749 0.03355 -0.31116 0.15397 41 4YY 0.02221 0.01365 0.03357 0.12844 -0.11020 42 4ZZ -0.06476 0.02215 -0.02837 0.18709 0.02740 43 4XY -0.10263 -0.19851 -0.01983 0.11428 0.17319 44 4XZ -0.03290 0.10313 -0.05330 0.12171 -0.16791 45 4YZ -0.05010 -0.17130 0.10770 -0.39388 -0.14886 46 4 C 1S -0.01711 -0.00411 0.00506 -0.01770 0.01322 47 2S -0.11575 -0.13933 0.03844 -0.01742 0.13364 48 2PX 0.01686 -0.00717 0.06274 -0.04295 -0.03975 49 2PY 0.02508 -0.09387 0.10513 0.10321 0.00098 50 2PZ -0.05634 0.04238 0.09043 -0.05775 -0.08590 51 3S 1.47978 0.04861 -0.30027 1.31332 -0.41061 52 3PX -0.20221 0.11741 0.17577 -0.30586 -0.02979 53 3PY -0.12600 0.01384 -0.40571 0.53379 0.15338 54 3PZ -0.93746 0.13457 0.47310 -0.65212 0.07526 55 4XX 0.06262 -0.10233 0.04177 -0.07345 0.26304 56 4YY 0.01061 0.14246 -0.04186 0.13176 -0.03436 57 4ZZ -0.05555 -0.03610 0.03459 -0.02412 -0.16869 58 4XY 0.04597 -0.02458 -0.16097 -0.02948 0.04685 59 4XZ 0.01726 0.00694 0.18054 -0.11433 -0.19665 60 4YZ 0.00317 -0.15731 -0.05027 0.03161 0.03462 61 5 H 1S -0.04270 -0.12971 -0.27903 -0.15677 0.20257 62 2S -0.15353 -0.03031 -0.18373 -0.22006 0.02941 63 6 H 1S 0.04276 -0.12965 -0.27898 0.15678 0.20258 64 2S 0.15356 -0.03023 -0.18358 0.22008 0.02946 65 7 C 1S 0.03854 0.00795 0.00717 -0.00382 0.01153 66 2S 0.55599 0.11236 0.08814 0.02304 0.31142 67 2PX -0.15487 -0.00018 0.10881 -0.03036 0.05038 68 2PY 0.04911 -0.05800 -0.01457 0.00054 0.03020 69 2PZ -0.05751 0.03555 -0.01151 -0.02132 0.14152 70 3S -1.88110 -0.21786 0.24309 0.10261 -0.43613 71 3PX 1.14386 -0.09530 0.03595 0.33228 -0.02877 72 3PY 0.39733 0.13683 0.36993 0.07270 -0.07381 73 3PZ 0.78113 -0.28076 -0.07462 0.45498 -0.11350 74 4XX 0.01417 -0.04517 -0.14397 0.00173 -0.14890 75 4YY -0.00745 0.00738 0.06343 -0.00632 0.10865 76 4ZZ 0.01672 0.04902 0.06599 -0.00309 -0.00799 77 4XY 0.03405 0.02103 0.21684 0.02317 0.11786 78 4XZ 0.01696 0.00119 0.15224 0.01280 -0.13630 79 4YZ -0.13595 -0.00436 0.00221 -0.03487 0.18357 80 8 H 1S 0.25697 -0.02472 -0.12277 0.04779 0.19743 81 2S 0.50230 -0.15874 -0.11319 0.14896 -0.00216 82 9 C 1S -0.03854 0.00796 0.00716 0.00382 0.01153 83 2S -0.55602 0.11255 0.08810 -0.02305 0.31147 84 2PX 0.15487 -0.00023 0.10883 0.03034 0.05037 85 2PY 0.04912 0.05800 0.01460 0.00054 -0.03021 86 2PZ 0.05749 0.03555 -0.01147 0.02129 0.14155 87 3S 1.88108 -0.21859 0.24304 -0.10257 -0.43625 88 3PX -1.14386 -0.09511 0.03531 -0.33230 -0.02894 89 3PY 0.39741 -0.13706 -0.37010 0.07275 0.07389 90 3PZ -0.78104 -0.28064 -0.07524 -0.45492 -0.11384 91 4XX -0.01411 -0.04516 -0.14400 -0.00169 -0.14894 92 4YY 0.00742 0.00738 0.06343 0.00627 0.10867 93 4ZZ -0.01674 0.04902 0.06600 0.00311 -0.00802 94 4XY 0.03409 -0.02106 -0.21686 0.02321 -0.11788 95 4XZ -0.01698 0.00119 0.15225 -0.01282 -0.13624 96 4YZ -0.13589 0.00439 -0.00227 -0.03482 -0.18357 97 10 H 1S -0.25696 -0.02466 -0.12289 -0.04781 0.19739 98 2S -0.50232 -0.15865 -0.11349 -0.14893 -0.00224 99 11 H 1S -0.07137 0.01548 0.13120 -0.16112 0.12820 100 2S -0.11404 0.14247 0.29885 -0.17103 0.05970 101 12 H 1S 0.07127 0.01544 0.13123 0.16107 0.12832 102 2S 0.11386 0.14250 0.29891 0.17096 0.05975 103 13 C 1S 0.11687 0.00447 0.00952 0.01410 -0.01520 104 2S 1.49975 0.23589 0.15320 -0.09649 -0.08454 105 2PX 0.18782 -0.05690 0.02583 0.01530 -0.03130 106 2PY -0.04725 0.24758 0.02930 -0.01918 0.01981 107 2PZ 0.03907 -0.05329 0.02554 -0.13114 0.00296 108 3S -4.81143 -0.54514 -0.55401 0.18675 0.43806 109 3PX -0.56788 -0.09769 -0.19423 -0.70978 -0.01564 110 3PY -0.93641 -0.26692 -0.12947 0.18642 -0.18136 111 3PZ -0.05082 -0.07233 -0.26675 1.21688 0.09493 112 4XX -0.06486 0.10232 -0.01109 0.15447 0.13312 113 4YY -0.02968 -0.29912 0.10362 -0.04358 -0.12683 114 4ZZ 0.14972 0.17269 -0.09488 -0.09048 0.02246 115 4XY 0.12608 -0.23923 -0.20368 -0.07302 0.09520 116 4XZ 0.12842 0.01815 -0.20955 0.25929 -0.14059 117 4YZ 0.01821 -0.27388 -0.09723 0.24776 -0.00525 118 14 H 1S 0.40394 0.03238 0.01270 0.32229 -0.07166 119 2S 0.36242 0.01715 -0.01060 0.39735 -0.00900 120 15 H 1S 0.40033 0.02245 0.03414 -0.16971 -0.21888 121 2S 0.15294 0.02422 0.01208 -0.34448 -0.01576 122 16 C 1S -0.11687 0.00451 0.00949 -0.01411 -0.01523 123 2S -1.49980 0.23638 0.15276 0.09641 -0.08488 124 2PX -0.18787 -0.05688 0.02574 -0.01530 -0.03133 125 2PY -0.04731 -0.24755 -0.02932 -0.01916 -0.01985 126 2PZ -0.03913 -0.05328 0.02554 0.13113 0.00296 127 3S 4.81154 -0.54692 -0.55281 -0.18653 0.43933 128 3PX 0.56793 -0.09781 -0.19394 0.70985 -0.01542 129 3PY -0.93645 0.26721 0.12927 0.18639 0.18121 130 3PZ 0.05086 -0.07252 -0.26692 -1.21685 0.09500 131 4XX 0.06487 0.10230 -0.01108 -0.15451 0.13310 132 4YY 0.02950 -0.29918 0.10360 0.04356 -0.12680 133 4ZZ -0.14958 0.17279 -0.09488 0.09054 0.02245 134 4XY 0.12607 0.23913 0.20373 -0.07304 -0.09512 135 4XZ -0.12829 0.01820 -0.20960 -0.25918 -0.14066 136 4YZ 0.01826 0.27385 0.09728 0.24768 0.00531 137 17 H 1S -0.40394 0.03247 0.01255 -0.32232 -0.07176 138 2S -0.36240 0.01724 -0.01076 -0.39736 -0.00910 139 18 H 1S -0.40031 0.02259 0.03406 0.16973 -0.21896 140 2S -0.15294 0.02433 0.01213 0.34450 -0.01582 141 19 O 1S 0.01116 -0.02495 0.02560 0.00807 -0.00433 142 2S 0.20882 -0.36552 0.30809 0.10256 -0.00550 143 2PX -0.00674 0.02731 0.04499 0.00522 0.02900 144 2PY 0.02172 0.02701 0.05006 0.00543 -0.03785 145 2PZ -0.01761 -0.01430 -0.04657 -0.00649 -0.04523 146 3S -0.73843 1.22295 -1.17044 -0.46653 0.14071 147 3PX 0.06994 -0.01712 0.01344 0.09007 -0.00326 148 3PY 0.01188 -0.38223 0.16743 0.03775 -0.01389 149 3PZ 0.10649 0.05579 0.26242 0.08064 0.13633 150 4XX 0.02143 -0.07616 0.07610 0.00470 -0.12406 151 4YY 0.09765 -0.13759 0.23727 0.04824 -0.00355 152 4ZZ 0.01854 -0.03023 -0.11709 0.01203 0.13912 153 4XY 0.04180 0.04064 0.16065 -0.00214 0.08486 154 4XZ 0.01875 -0.11768 0.15195 0.01498 -0.07316 155 4YZ 0.04700 -0.02185 -0.05534 0.01834 -0.08322 156 20 O 1S -0.01115 -0.02495 0.02558 -0.00807 -0.00433 157 2S -0.20874 -0.36549 0.30786 -0.10248 -0.00563 158 2PX 0.00671 0.02729 0.04502 -0.00523 0.02905 159 2PY 0.02175 -0.02701 -0.05007 0.00545 0.03785 160 2PZ 0.01763 -0.01431 -0.04656 0.00651 -0.04521 161 3S 0.73822 1.22292 -1.16964 0.46631 0.14110 162 3PX -0.06994 -0.01708 0.01332 -0.09012 -0.00341 163 3PY 0.01178 0.38227 -0.16730 0.03764 0.01391 164 3PZ -0.10658 0.05583 0.26234 -0.08071 0.13627 165 4XX -0.02140 -0.07616 0.07609 -0.00469 -0.12407 166 4YY -0.09764 -0.13760 0.23714 -0.04822 -0.00361 167 4ZZ -0.01853 -0.03022 -0.11711 -0.01202 0.13912 168 4XY 0.04185 -0.04064 -0.16063 -0.00212 -0.08485 169 4XZ -0.01874 -0.11767 0.15191 -0.01497 -0.07318 170 4YZ 0.04697 0.02183 0.05539 0.01832 0.08323 171 21 C 1S 0.00000 0.01563 -0.03391 0.00000 -0.01130 172 2S 0.00000 0.25376 -0.49521 -0.00002 -0.05518 173 2PX -0.00002 0.02391 0.06423 -0.00002 0.05198 174 2PY 0.04438 0.00000 0.00003 0.01417 0.00000 175 2PZ 0.00000 0.03626 0.02641 0.00000 -0.00651 176 3S 0.00012 -1.19855 1.45554 0.00018 0.12093 177 3PX -0.00004 0.39449 -0.40036 -0.00004 0.05701 178 3PY 0.05366 0.00002 0.00006 0.01807 0.00000 179 3PZ 0.00006 -0.03145 -0.66740 0.00003 -0.36326 180 4XX -0.00003 0.01835 0.27108 -0.00004 0.31727 181 4YY 0.00004 -0.10145 -0.13624 0.00004 -0.36025 182 4ZZ -0.00001 0.06962 -0.12649 0.00000 0.06399 183 4XY 0.02587 -0.00001 -0.00002 0.00476 0.00000 184 4XZ 0.00000 -0.03445 0.14767 -0.00001 -0.01335 185 4YZ -0.01357 -0.00001 0.00001 -0.03401 0.00000 186 22 H 1S 0.00002 0.03153 -0.22489 0.00001 -0.27379 187 2S 0.00001 0.02038 -0.23176 -0.00001 -0.06001 188 23 H 1S -0.00002 0.08492 0.03392 -0.00002 0.02108 189 2S -0.00004 0.15237 0.08417 -0.00003 0.12547 136 137 138 139 140 V V V V V Eigenvalues -- 1.89382 1.89863 1.94417 1.96129 1.96314 1 1 C 1S -0.00166 -0.00993 0.00565 0.00069 -0.00325 2 2S 0.05063 -0.28354 -0.13728 0.03647 -0.01370 3 2PX -0.01321 -0.01649 -0.02075 0.00788 0.03713 4 2PY 0.06282 0.08972 0.09762 -0.19502 0.05756 5 2PZ -0.03492 0.03368 -0.00281 0.02766 0.00992 6 3S -0.19883 0.52815 0.04009 -0.06001 0.21589 7 3PX 0.09102 -0.09356 0.01442 -0.20079 -0.02488 8 3PY -0.13267 -0.10905 -0.09064 0.47234 -0.01599 9 3PZ 0.14781 -0.28822 0.10566 -0.43189 -0.00159 10 4XX -0.04533 -0.21396 0.06217 0.09617 -0.03106 11 4YY 0.00530 0.18713 0.21744 0.04617 0.08747 12 4ZZ 0.05692 -0.05041 -0.26793 -0.16832 -0.06770 13 4XY 0.04516 -0.09929 -0.00854 -0.04609 0.10075 14 4XZ -0.04294 0.11137 -0.00051 -0.01517 0.01825 15 4YZ 0.05730 -0.08710 0.07441 -0.17616 0.17995 16 2 C 1S -0.00689 0.00068 -0.00367 0.03408 0.00100 17 2S -0.12273 -0.05067 -0.03579 0.51719 0.26594 18 2PX 0.02198 0.00840 -0.01679 0.02765 -0.01682 19 2PY 0.07392 -0.02283 -0.07922 -0.13154 -0.09218 20 2PZ -0.01196 -0.03462 0.09702 -0.04062 0.05918 21 3S 0.37297 -0.19384 0.29516 -1.65282 -0.42568 22 3PX -0.07929 -0.02836 0.11700 -0.03670 0.05235 23 3PY -0.10644 0.38723 -0.24223 -0.20757 0.16711 24 3PZ 0.15724 -0.23020 -0.29330 0.07688 -0.09669 25 4XX 0.01870 -0.15280 0.04383 0.08344 -0.01372 26 4YY 0.14063 -0.01455 -0.08330 -0.40750 0.04799 27 4ZZ -0.14435 0.12016 0.10781 0.26812 -0.00738 28 4XY 0.05834 0.00328 -0.18587 -0.09325 -0.06553 29 4XZ 0.02699 0.17923 -0.06283 0.07110 -0.10260 30 4YZ 0.01868 0.02802 0.23077 0.09966 0.08689 31 3 C 1S 0.00689 0.00069 -0.00367 -0.03407 0.00096 32 2S 0.12270 -0.05059 -0.03591 -0.51753 0.26540 33 2PX -0.02198 0.00846 -0.01683 -0.02763 -0.01685 34 2PY 0.07395 0.02279 0.07921 -0.13169 0.09205 35 2PZ 0.01192 -0.03462 0.09700 0.04053 0.05922 36 3S -0.37312 -0.19428 0.29563 1.65310 -0.42387 37 3PX 0.07929 -0.02849 0.11710 0.03651 0.05236 38 3PY -0.10676 -0.38723 0.24233 -0.20732 -0.16731 39 3PZ -0.15735 -0.23007 -0.29334 -0.07676 -0.09678 40 4XX -0.01881 -0.15286 0.04387 -0.08345 -0.01378 41 4YY -0.14067 -0.01449 -0.08328 0.40745 0.04840 42 4ZZ 0.14446 0.12015 0.10779 -0.26810 -0.00767 43 4XY 0.05834 -0.00333 0.18594 -0.09333 0.06545 44 4XZ -0.02687 0.17931 -0.06293 -0.07090 -0.10270 45 4YZ 0.01866 -0.02808 -0.23078 0.09982 -0.08676 46 4 C 1S 0.00165 -0.00993 0.00565 -0.00069 -0.00325 47 2S -0.05082 -0.28349 -0.13732 -0.03651 -0.01375 48 2PX 0.01320 -0.01651 -0.02076 -0.00794 0.03712 49 2PY 0.06275 -0.08971 -0.09764 -0.19496 -0.05778 50 2PZ 0.03493 0.03366 -0.00281 -0.02767 0.00989 51 3S 0.19913 0.52812 0.04006 0.05990 0.21594 52 3PX -0.09111 -0.09352 0.01448 0.20086 -0.02466 53 3PY -0.13253 0.10904 0.09071 0.47224 0.01649 54 3PZ -0.14803 -0.28821 0.10570 0.43184 -0.00112 55 4XX 0.04518 -0.21398 0.06216 -0.09625 -0.03116 56 4YY -0.00517 0.18713 0.21743 -0.04621 0.08743 57 4ZZ -0.05696 -0.05040 -0.26791 0.16843 -0.06753 58 4XY 0.04522 0.09931 0.00859 -0.04594 -0.10077 59 4XZ 0.04299 0.11138 -0.00055 0.01518 0.01825 60 4YZ 0.05739 0.08709 -0.07445 -0.17590 -0.18013 61 5 H 1S -0.04345 0.07890 0.02858 0.20801 -0.13275 62 2S 0.01306 0.02464 -0.03724 0.00007 0.01459 63 6 H 1S 0.04355 0.07889 0.02856 -0.20785 -0.13297 64 2S -0.01303 0.02463 -0.03723 -0.00009 0.01458 65 7 C 1S -0.00194 0.00906 -0.00042 -0.01891 -0.00037 66 2S -0.06792 -0.02297 0.08865 -0.27985 0.05721 67 2PX 0.02197 0.09236 -0.06295 0.10904 -0.04391 68 2PY 0.21515 -0.01395 0.01757 -0.00041 -0.14007 69 2PZ -0.00025 0.11521 -0.06970 -0.02112 0.00738 70 3S -0.34041 0.08581 -0.25414 0.78359 0.00361 71 3PX 0.11917 -0.01339 -0.01097 -0.28538 0.02423 72 3PY 0.57921 0.03040 0.00622 0.25622 0.18662 73 3PZ -0.38881 0.08141 -0.28882 0.08721 0.06545 74 4XX -0.01528 0.02772 -0.10350 0.01004 0.03502 75 4YY -0.05891 0.03362 0.07671 0.02806 -0.23776 76 4ZZ 0.08199 -0.03762 -0.01134 0.00522 0.24224 77 4XY -0.24172 0.14034 -0.06234 -0.11358 0.13573 78 4XZ 0.11523 -0.08103 0.17369 -0.03558 0.04645 79 4YZ -0.10709 0.32058 -0.29392 0.03464 0.11959 80 8 H 1S -0.30624 0.28885 -0.29183 -0.17524 0.05297 81 2S -0.18570 -0.11159 0.03186 -0.08581 -0.04356 82 9 C 1S 0.00194 0.00904 -0.00041 0.01890 -0.00035 83 2S 0.06781 -0.02328 0.08887 0.27963 0.05749 84 2PX -0.02191 0.09243 -0.06299 -0.10901 -0.04405 85 2PY 0.21511 0.01379 -0.01760 -0.00056 0.14008 86 2PZ 0.00035 0.11518 -0.06967 0.02111 0.00742 87 3S 0.34058 0.08663 -0.25516 -0.78337 0.00289 88 3PX -0.11915 -0.01319 -0.01126 0.28539 0.02454 89 3PY 0.57924 -0.03062 -0.00655 0.25641 -0.18624 90 3PZ 0.38896 0.08147 -0.28934 -0.08714 0.06536 91 4XX 0.01529 0.02774 -0.10354 -0.01003 0.03502 92 4YY 0.05899 0.03362 0.07665 -0.02779 -0.23780 93 4ZZ -0.08208 -0.03759 -0.01131 -0.00553 0.24220 94 4XY -0.24183 -0.14010 0.06229 -0.11344 -0.13588 95 4XZ -0.11529 -0.08098 0.17376 0.03555 0.04650 96 4YZ -0.10731 -0.32051 0.29395 0.03465 -0.11958 97 10 H 1S 0.30647 0.28860 -0.29190 0.17528 0.05318 98 2S 0.18564 -0.11168 0.03174 0.08584 -0.04346 99 11 H 1S 0.13165 -0.03210 0.14778 -0.55425 -0.00224 100 2S -0.04589 -0.15007 0.05674 -0.11561 -0.02102 101 12 H 1S -0.13166 -0.03210 0.14782 0.55429 -0.00166 102 2S 0.04576 -0.15013 0.05675 0.11567 -0.02091 103 13 C 1S -0.00281 0.02387 0.02060 -0.00050 -0.00896 104 2S 0.04886 -0.16075 -0.09697 0.02453 -0.04212 105 2PX 0.04456 -0.03750 -0.00142 -0.02433 -0.00021 106 2PY 0.02897 -0.10550 -0.08809 -0.11233 -0.03863 107 2PZ 0.01590 0.00916 0.00751 0.02549 0.02971 108 3S 0.04144 -0.15509 -0.25151 -0.14469 0.21384 109 3PX -0.31795 0.04846 -0.27362 0.24394 -0.00496 110 3PY -0.04619 0.28952 0.12863 0.58860 0.00640 111 3PZ 0.16334 0.12679 0.10529 -0.25038 0.03811 112 4XX 0.01809 -0.18400 -0.13971 -0.01136 0.01534 113 4YY 0.02126 0.29138 0.29815 -0.02046 0.00654 114 4ZZ -0.04935 -0.09704 -0.13189 0.05059 -0.02361 115 4XY -0.13275 0.06365 0.10156 0.23515 0.08974 116 4XZ -0.07596 0.17957 -0.04134 0.11259 -0.11840 117 4YZ -0.00151 -0.14288 -0.21562 0.17689 0.00952 118 14 H 1S 0.06507 0.23213 0.24541 -0.08355 -0.03535 119 2S 0.02735 0.02897 0.01326 0.05767 -0.00047 120 15 H 1S -0.07065 0.14641 -0.02368 0.07554 -0.11034 121 2S -0.11788 0.00951 -0.08308 0.23745 0.00284 122 16 C 1S 0.00283 0.02388 0.02059 0.00051 -0.00896 123 2S -0.04902 -0.16055 -0.09717 -0.02450 -0.04218 124 2PX -0.04458 -0.03746 -0.00145 0.02431 -0.00019 125 2PY 0.02907 0.10551 0.08806 -0.11238 0.03850 126 2PZ -0.01589 0.00921 0.00751 -0.02554 0.02968 127 3S -0.04149 -0.15565 -0.25086 0.14440 0.21412 128 3PX 0.31798 0.04823 -0.27337 -0.24380 -0.00520 129 3PY -0.04644 -0.28946 -0.12872 0.58860 -0.00579 130 3PZ -0.16322 0.12662 0.10531 0.25034 0.03843 131 4XX -0.01823 -0.18399 -0.13973 0.01132 0.01534 132 4YY -0.02101 0.29138 0.29814 0.02044 0.00657 133 4ZZ 0.04925 -0.09706 -0.13186 -0.05053 -0.02366 134 4XY -0.13283 -0.06359 -0.10149 0.23534 -0.08948 135 4XZ 0.07611 0.17950 -0.04130 -0.11237 -0.11851 136 4YZ -0.00142 0.14286 0.21571 0.17693 -0.00933 137 17 H 1S -0.06489 0.23215 0.24536 0.08360 -0.03525 138 2S -0.02731 0.02896 0.01320 -0.05768 -0.00053 139 18 H 1S 0.07075 0.14641 -0.02368 -0.07533 -0.11043 140 2S 0.11787 0.00952 -0.08306 -0.23743 0.00257 141 19 O 1S 0.01319 0.00775 -0.01628 0.01392 0.01130 142 2S -0.01159 0.00647 -0.19171 -0.01400 -0.00654 143 2PX 0.03047 0.01867 0.01148 -0.07721 0.05614 144 2PY 0.18862 0.00382 0.01988 0.12012 0.02890 145 2PZ -0.06691 0.03449 -0.05043 -0.06756 0.19148 146 3S -0.17803 -0.12009 0.70854 -0.23243 -0.20603 147 3PX -0.12950 0.18146 -0.17111 0.19973 0.04795 148 3PY -0.25001 -0.00799 -0.20193 -0.15544 0.02109 149 3PZ 0.13389 0.05655 0.06266 0.13215 -0.42177 150 4XX -0.14421 -0.04578 -0.00558 -0.04866 0.08442 151 4YY 0.43050 0.00312 -0.05023 0.20200 -0.01638 152 4ZZ -0.21870 0.07886 -0.07606 -0.09318 -0.04052 153 4XY 0.32686 0.04771 0.00947 0.02965 -0.05387 154 4XZ -0.18694 -0.00867 -0.01109 -0.04236 -0.07507 155 4YZ 0.00785 0.00904 -0.06369 -0.00118 0.37979 156 20 O 1S -0.01318 0.00777 -0.01629 -0.01393 0.01128 157 2S 0.01158 0.00661 -0.19186 0.01393 -0.00651 158 2PX -0.03047 0.01866 0.01152 0.07716 0.05626 159 2PY 0.18861 -0.00397 -0.01989 0.12012 -0.02873 160 2PZ 0.06693 0.03442 -0.05041 0.06739 0.19158 161 3S 0.17799 -0.12078 0.70917 0.23274 -0.20573 162 3PX 0.12969 0.18153 -0.17130 -0.19971 0.04769 163 3PY -0.24999 0.00811 0.20204 -0.15536 -0.02130 164 3PZ -0.13381 0.05673 0.06257 -0.13171 -0.42196 165 4XX 0.14414 -0.04586 -0.00565 0.04858 0.08449 166 4YY -0.43051 0.00354 -0.05028 -0.20201 -0.01664 167 4ZZ 0.21879 0.07867 -0.07604 0.09321 -0.04042 168 4XY 0.32682 -0.04797 -0.00951 0.02963 0.05391 169 4XZ 0.18697 -0.00880 -0.01112 0.04246 -0.07501 170 4YZ 0.00784 -0.00905 0.06369 -0.00081 -0.37979 171 21 C 1S 0.00000 -0.00267 0.01001 0.00001 -0.01279 172 2S 0.00004 0.03852 0.06310 0.00005 -0.03925 173 2PX 0.00002 0.02463 0.01166 0.00004 -0.06460 174 2PY 0.09362 -0.00004 0.00000 -0.08853 -0.00007 175 2PZ 0.00000 0.01390 0.01096 -0.00004 0.09069 176 3S -0.00019 -0.16672 -0.44803 -0.00038 0.36489 177 3PX 0.00002 -0.06088 0.28229 0.00020 -0.37978 178 3PY 0.20595 -0.00008 0.00000 0.06794 0.00006 179 3PZ -0.00006 -0.11085 -0.10859 -0.00043 0.89923 180 4XX 0.00010 0.25385 -0.15198 0.00009 -0.17962 181 4YY -0.00009 -0.26751 0.14211 0.00007 -0.08465 182 4ZZ -0.00001 0.01542 -0.00103 -0.00018 0.29425 183 4XY -0.06659 0.00003 -0.00002 -0.18832 -0.00016 184 4XZ 0.00002 0.10389 -0.10410 -0.00013 0.29803 185 4YZ -0.03552 -0.00001 0.00002 -0.06413 -0.00008 186 22 H 1S -0.00003 -0.06176 0.01102 -0.00015 0.37902 187 2S 0.00002 0.03686 -0.07687 -0.00008 0.20253 188 23 H 1S 0.00003 -0.00862 0.10204 0.00030 -0.54677 189 2S 0.00005 0.08908 0.07110 0.00014 -0.25226 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01317 2.01546 2.02323 2.05927 1 1 C 1S -0.00521 -0.00916 0.01019 0.01046 0.00452 2 2S -0.16808 -0.05670 0.45320 0.05707 0.13663 3 2PX 0.02964 -0.00720 -0.03154 -0.05743 -0.02365 4 2PY -0.01963 0.04973 -0.08756 -0.13750 -0.01508 5 2PZ 0.06789 0.00340 -0.12951 -0.01364 -0.02537 6 3S 0.57500 0.51484 -1.60990 -0.49843 0.02023 7 3PX -0.16715 0.06196 0.23847 0.05953 0.04220 8 3PY -0.11727 0.02201 0.72173 0.12735 0.02162 9 3PZ -0.43402 -0.10779 0.72367 0.11088 0.06494 10 4XX 0.01747 -0.04525 0.01139 0.14839 0.13751 11 4YY -0.03043 0.03405 0.09948 -0.15872 -0.07022 12 4ZZ -0.00103 0.00294 -0.12508 0.04462 -0.03688 13 4XY -0.07737 0.07136 0.07096 -0.17778 0.00414 14 4XZ 0.00844 0.01109 -0.03005 -0.10595 0.00928 15 4YZ -0.00842 0.22122 -0.09708 -0.31546 0.15626 16 2 C 1S 0.00060 0.01473 0.00637 0.00007 0.00459 17 2S 0.18435 0.45925 -0.19273 -0.51424 0.22258 18 2PX -0.04825 0.06348 0.13161 -0.00118 0.08236 19 2PY -0.06256 -0.08375 0.04442 0.17147 -0.04165 20 2PZ -0.07032 0.05218 0.12477 -0.05517 0.09134 21 3S -0.44574 -1.02153 0.65345 0.77375 -0.39378 22 3PX 0.18197 -0.21230 -0.51839 -0.00023 -0.05728 23 3PY 0.10506 0.39046 -0.61730 -0.63561 0.20509 24 3PZ -0.04640 0.00684 -0.13078 0.17970 -0.02611 25 4XX -0.04965 0.01158 0.16398 0.04134 -0.02349 26 4YY -0.07473 0.08657 -0.13769 -0.07792 0.10048 27 4ZZ 0.09549 -0.10929 -0.00871 0.04599 -0.08266 28 4XY -0.17713 0.05841 0.26656 -0.04111 -0.03985 29 4XZ -0.08100 0.05870 0.16300 0.13503 0.05209 30 4YZ -0.01985 0.03156 0.12954 -0.06082 0.09216 31 3 C 1S -0.00060 0.01474 -0.00631 0.00007 0.00460 32 2S -0.18425 0.45867 0.19368 -0.51452 0.22289 33 2PX 0.04824 0.06395 -0.13136 -0.00104 0.08245 34 2PY -0.06252 0.08358 0.04449 -0.17153 0.04160 35 2PZ 0.07034 0.05257 -0.12464 -0.05501 0.09131 36 3S 0.44566 -1.01948 -0.65619 0.77473 -0.39497 37 3PX -0.18195 -0.21407 0.51754 -0.00078 -0.05754 38 3PY 0.10504 -0.38858 -0.61803 0.63643 -0.20548 39 3PZ 0.04634 0.00652 0.13099 0.17950 -0.02587 40 4XX 0.04962 0.01200 -0.16385 0.04157 -0.02366 41 4YY 0.07476 0.08622 0.13788 -0.07811 0.10059 42 4ZZ -0.09549 -0.10934 0.00837 0.04597 -0.08268 43 4XY -0.17711 -0.05931 0.26641 0.04077 0.03974 44 4XZ 0.08097 0.05928 -0.16261 0.13523 0.05226 45 4YZ -0.01990 -0.03184 0.12955 0.06063 -0.09195 46 4 C 1S 0.00521 -0.00912 -0.01021 0.01047 0.00452 47 2S 0.16803 -0.05534 -0.45321 0.05764 0.13644 48 2PX -0.02964 -0.00730 0.03144 -0.05746 -0.02363 49 2PY -0.01967 -0.04950 -0.08755 0.13762 0.01504 50 2PZ -0.06788 0.00304 0.12947 -0.01380 -0.02528 51 3S -0.57491 0.50981 1.61104 -0.50047 0.02096 52 3PX 0.16714 0.06274 -0.23814 0.05982 0.04215 53 3PY -0.11726 -0.02426 0.72149 -0.12825 -0.02152 54 3PZ 0.43401 -0.10542 -0.72390 0.11181 0.06468 55 4XX -0.01751 -0.04524 -0.01134 0.14845 0.13746 56 4YY 0.03051 0.03434 -0.09962 -0.15863 -0.07029 57 4ZZ 0.00098 0.00259 0.12517 0.04446 -0.03679 58 4XY -0.07740 -0.07159 0.07094 0.17765 -0.00421 59 4XZ -0.00842 0.01106 0.02996 -0.10597 0.00943 60 4YZ -0.00850 -0.22091 -0.09743 0.31558 -0.15625 61 5 H 1S 0.04978 -0.17223 0.03556 0.27111 -0.08779 62 2S 0.11066 -0.01354 -0.22758 -0.09415 0.00318 63 6 H 1S -0.04984 -0.17219 -0.03581 0.27116 -0.08790 64 2S -0.11065 -0.01427 0.22743 -0.09443 0.00321 65 7 C 1S 0.00013 -0.00264 0.00344 0.00580 0.00038 66 2S -0.11753 0.10970 -0.20776 0.31600 0.13593 67 2PX -0.05790 0.21836 -0.00417 0.01604 -0.01611 68 2PY 0.07311 0.00682 0.01013 -0.11364 -0.21796 69 2PZ -0.01379 0.05434 -0.08229 0.00515 -0.01433 70 3S -0.27020 0.47757 0.86056 -0.16298 0.05121 71 3PX -0.32172 -0.42604 0.55241 -0.05387 0.10770 72 3PY 0.12668 0.40126 -0.39850 0.35892 0.23080 73 3PZ -0.56351 -0.14385 0.93269 -0.26897 0.14176 74 4XX 0.09354 -0.12272 0.06491 -0.10447 0.35823 75 4YY -0.08763 0.03070 -0.03731 -0.12134 -0.43304 76 4ZZ -0.06312 0.13781 0.03988 0.21587 0.13674 77 4XY -0.06777 -0.09585 0.02824 -0.01445 0.02739 78 4XZ 0.14715 -0.36571 -0.15875 0.07689 0.04086 79 4YZ -0.03976 -0.18793 -0.08444 -0.15017 0.06885 80 8 H 1S -0.15496 -0.25997 0.15152 -0.24647 0.08948 81 2S -0.16014 -0.21275 0.29995 -0.08160 -0.01851 82 9 C 1S -0.00013 -0.00262 -0.00344 0.00581 0.00036 83 2S 0.11752 0.10884 0.20841 0.31592 0.13536 84 2PX 0.05788 0.21834 0.00489 0.01601 -0.01603 85 2PY 0.07312 -0.00687 0.01029 0.11362 0.21798 86 2PZ 0.01379 0.05402 0.08247 0.00509 -0.01439 87 3S 0.27021 0.48109 -0.85904 -0.16263 0.05366 88 3PX 0.32173 -0.42397 -0.55381 -0.05332 0.10791 89 3PY 0.12663 -0.39960 -0.40022 -0.35859 -0.23003 90 3PZ 0.56351 -0.14027 -0.93335 -0.26802 0.14280 91 4XX -0.09355 -0.12243 -0.06535 -0.10443 0.35836 92 4YY 0.08763 0.03054 0.03718 -0.12141 -0.43304 93 4ZZ 0.06314 0.13794 -0.03915 0.21597 0.13671 94 4XY -0.06779 0.09580 0.02854 0.01437 -0.02728 95 4XZ -0.14712 -0.36627 0.15763 0.07667 0.04068 96 4YZ -0.03973 0.18818 -0.08374 0.15025 -0.06893 97 10 H 1S 0.15494 -0.25937 -0.15257 -0.24626 0.08957 98 2S 0.16014 -0.21160 -0.30076 -0.08127 -0.01829 99 11 H 1S -0.10073 -0.03011 -0.15741 0.11904 -0.04987 100 2S 0.03327 -0.01634 -0.14285 0.11906 -0.03532 101 12 H 1S 0.10075 -0.03052 0.15742 0.11885 -0.04979 102 2S -0.03327 -0.01680 0.14290 0.11888 -0.03539 103 13 C 1S -0.00109 0.00142 -0.01904 0.01319 -0.00752 104 2S -0.28246 -0.11419 0.29310 -0.03669 -0.18255 105 2PX -0.10853 0.05560 0.18739 -0.06105 -0.01915 106 2PY -0.01491 -0.06363 -0.02681 0.03847 -0.05954 107 2PZ -0.04212 -0.01779 0.10356 -0.02975 -0.00698 108 3S 0.41154 0.30547 0.33066 -0.27595 0.28782 109 3PX 0.47174 0.10218 -0.56337 -0.00243 0.15076 110 3PY 0.23154 0.07750 0.01844 -0.06369 0.08679 111 3PZ -0.19390 0.08495 0.35645 -0.03679 0.13938 112 4XX 0.00104 -0.11612 0.02629 0.07230 0.02105 113 4YY -0.04596 0.12603 0.08954 0.02612 0.04527 114 4ZZ 0.07367 -0.01261 -0.14672 -0.06927 -0.07491 115 4XY 0.10746 -0.04958 -0.12044 -0.09314 -0.00912 116 4XZ 0.13501 0.10836 -0.22163 0.12219 0.09128 117 4YZ -0.04301 0.10010 0.22056 -0.13418 -0.02456 118 14 H 1S -0.07769 -0.02742 0.01524 0.12868 0.04162 119 2S -0.10552 -0.02584 0.16143 -0.00545 0.01916 120 15 H 1S 0.07551 0.12405 -0.18198 0.04297 0.00665 121 2S 0.14406 -0.06753 -0.17569 0.03256 0.00144 122 16 C 1S 0.00109 0.00137 0.01905 0.01317 -0.00751 123 2S 0.28247 -0.11316 -0.29360 -0.03635 -0.18238 124 2PX 0.10855 0.05620 -0.18730 -0.06082 -0.01915 125 2PY -0.01491 0.06371 -0.02661 -0.03843 0.05956 126 2PZ 0.04212 -0.01748 -0.10365 -0.02962 -0.00700 127 3S -0.41154 0.30603 -0.32985 -0.27540 0.28685 128 3PX -0.47176 0.10020 0.56379 -0.00307 0.15041 129 3PY 0.23155 -0.07736 0.01819 0.06364 -0.08661 130 3PZ 0.19391 0.08619 -0.35613 -0.03635 0.13938 131 4XX -0.00108 -0.11602 -0.02653 0.07235 0.02105 132 4YY 0.04599 0.12629 -0.08912 0.02621 0.04523 133 4ZZ -0.07366 -0.01307 0.14656 -0.06945 -0.07487 134 4XY 0.10746 0.04994 -0.12018 0.09328 0.00903 135 4XZ -0.13507 0.10766 0.22225 0.12192 0.09120 136 4YZ -0.04299 -0.10076 0.22036 0.13389 0.02458 137 17 H 1S 0.07767 -0.02730 -0.01515 0.12868 0.04168 138 2S 0.10552 -0.02528 -0.16150 -0.00524 0.01924 139 18 H 1S -0.07551 0.12345 0.18244 0.04275 0.00661 140 2S -0.14407 -0.06813 0.17551 0.03234 0.00144 141 19 O 1S -0.02357 -0.00460 0.00009 -0.00235 0.02093 142 2S 0.04074 0.48945 0.33278 0.22957 0.15436 143 2PX 0.22159 -0.13717 0.07808 0.06069 0.18406 144 2PY -0.16823 -0.09204 -0.17449 -0.04737 -0.01812 145 2PZ 0.10049 -0.13858 -0.00960 0.03952 0.00365 146 3S 0.44232 -0.92006 -0.90288 -0.41907 -0.64774 147 3PX -0.39430 0.09943 0.04973 -0.16841 -0.32958 148 3PY 0.06754 0.19130 0.30034 0.08266 0.22341 149 3PZ -0.17561 0.18674 0.09294 -0.13881 0.14592 150 4XX -0.02039 0.00875 0.06582 0.02139 -0.03532 151 4YY -0.08983 0.17729 -0.00804 0.08606 0.05411 152 4ZZ 0.07288 -0.00102 0.09459 -0.03893 0.08667 153 4XY 0.25573 0.04640 0.05307 0.07990 0.16891 154 4XZ -0.08358 -0.17481 -0.04025 -0.09872 0.10854 155 4YZ 0.06869 0.01624 0.04350 0.16712 -0.14128 156 20 O 1S 0.02357 -0.00459 -0.00010 -0.00235 0.02093 157 2S -0.04076 0.49069 -0.33092 0.22988 0.15474 158 2PX -0.22158 -0.13693 -0.07842 0.06077 0.18400 159 2PY -0.16822 0.09264 -0.17415 0.04756 0.01821 160 2PZ -0.10049 -0.13858 0.00922 0.03951 0.00367 161 3S -0.44226 -0.92354 0.89924 -0.41984 -0.64891 162 3PX 0.39430 0.09974 -0.04961 -0.16841 -0.32922 163 3PY 0.06756 -0.19240 0.29957 -0.08295 -0.22369 164 3PZ 0.17561 0.18701 -0.09251 -0.13874 0.14593 165 4XX 0.02040 0.00898 -0.06577 0.02145 -0.03527 166 4YY 0.08981 0.17730 0.00870 0.08603 0.05417 167 4ZZ -0.07288 -0.00069 -0.09462 -0.03882 0.08672 168 4XY 0.25572 -0.04655 0.05284 -0.07992 -0.16888 169 4XZ 0.08360 -0.17487 0.03959 -0.09879 0.10856 170 4YZ 0.06868 -0.01645 0.04322 -0.16715 0.14117 171 21 C 1S 0.00000 -0.03842 -0.00008 -0.03339 -0.02133 172 2S 0.00001 -0.27266 -0.00054 -0.17242 0.06535 173 2PX 0.00000 -0.05846 -0.00013 -0.05634 -0.11811 174 2PY 0.28700 -0.00031 0.18106 -0.00009 -0.00004 175 2PZ 0.00002 0.04164 0.00008 0.00961 -0.13651 176 3S -0.00004 1.26465 0.00273 1.06676 0.80277 177 3PX 0.00002 -0.21515 -0.00047 -0.16382 0.28765 178 3PY -0.17169 0.00016 -0.08601 0.00004 0.00004 179 3PZ 0.00001 -0.43179 -0.00053 0.27398 -0.56980 180 4XX -0.00001 0.11767 0.00012 -0.10932 0.06182 181 4YY -0.00002 -0.22024 -0.00047 -0.20058 0.03688 182 4ZZ 0.00002 0.10160 0.00039 0.36452 -0.07720 183 4XY 0.59536 -0.00053 0.32213 -0.00017 -0.00001 184 4XZ 0.00003 0.01929 0.00000 -0.07390 -0.43835 185 4YZ 0.23783 -0.00031 0.14657 -0.00009 -0.00012 186 22 H 1S 0.00002 -0.22438 -0.00043 -0.12357 -0.51858 187 2S -0.00001 -0.19378 -0.00031 0.00282 -0.20151 188 23 H 1S -0.00001 -0.14040 -0.00049 -0.42753 0.21729 189 2S 0.00000 0.04207 -0.00002 -0.14280 0.01803 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09879 2.11356 2.18121 2.18370 1 1 C 1S 0.02663 -0.00199 0.00623 -0.01260 -0.00525 2 2S 0.33942 -0.27256 0.33468 -0.21413 -0.22737 3 2PX -0.00509 0.02688 -0.01679 0.00061 -0.01294 4 2PY -0.08333 0.04658 -0.14017 0.00329 0.03803 5 2PZ -0.04512 0.14361 -0.03902 0.06367 0.04014 6 3S -0.86893 0.87751 -0.15094 0.61091 -0.04070 7 3PX 0.17059 -0.03734 -0.03067 -0.03766 -0.03210 8 3PY 0.02464 -0.07566 0.18902 -0.36621 -0.16386 9 3PZ 0.54183 -0.35516 0.12229 -0.18072 -0.16644 10 4XX 0.23695 -0.08441 0.23580 -0.01527 -0.00671 11 4YY -0.02881 -0.10274 -0.29343 -0.02171 0.03585 12 4ZZ -0.17610 0.13782 0.10164 0.02599 -0.01710 13 4XY -0.00480 0.06097 -0.03391 0.08890 -0.07656 14 4XZ -0.20472 0.23174 0.11744 0.01925 -0.08772 15 4YZ 0.11658 -0.04105 0.09900 -0.01412 -0.15296 16 2 C 1S -0.01120 0.02607 0.00401 -0.00983 -0.00958 17 2S -0.18318 0.37261 -0.02292 -0.02668 -0.20607 18 2PX 0.08807 0.08539 0.05794 -0.05886 -0.05232 19 2PY -0.02336 0.05575 0.03386 -0.01834 0.04104 20 2PZ 0.17739 -0.06346 0.09839 -0.07602 -0.08098 21 3S 0.92093 -1.45968 -0.03001 0.20757 0.36727 22 3PX -0.21559 -0.33225 0.21357 0.09885 0.12279 23 3PY -0.52810 0.37164 0.22146 0.00002 -0.18632 24 3PZ 0.11641 0.31019 -0.10708 0.15520 0.08805 25 4XX 0.35892 -0.22543 -0.07093 -0.01201 -0.09767 26 4YY -0.18758 0.14133 0.13510 0.02314 0.01671 27 4ZZ -0.09858 0.00964 -0.08617 -0.01818 0.09493 28 4XY 0.17910 0.11059 -0.08066 -0.05716 -0.13042 29 4XZ 0.04895 0.24316 0.06881 0.04762 -0.00453 30 4YZ -0.06585 -0.28367 0.07432 -0.05183 0.06145 31 3 C 1S -0.01123 -0.02602 0.00400 0.00984 -0.00957 32 2S -0.18376 -0.37184 -0.02304 0.02682 -0.20619 33 2PX 0.08793 -0.08545 0.05789 0.05893 -0.05225 34 2PY 0.02343 0.05578 -0.03381 -0.01832 -0.04109 35 2PZ 0.17746 0.06319 0.09843 0.07613 -0.08087 36 3S 0.92325 1.45685 -0.02945 -0.20782 0.36761 37 3PX -0.21517 0.33215 0.21376 -0.09895 0.12262 38 3PY 0.52893 0.37058 -0.22150 -0.00014 0.18672 39 3PZ 0.11606 -0.31024 -0.10736 -0.15525 0.08795 40 4XX 0.35928 0.22497 -0.07078 0.01215 -0.09760 41 4YY -0.18784 -0.14106 0.13504 -0.02317 0.01663 42 4ZZ -0.09856 -0.00955 -0.08620 0.01808 0.09495 43 4XY -0.17903 0.11073 0.08076 -0.05732 0.13033 44 4XZ 0.04866 -0.24318 0.06864 -0.04762 -0.00460 45 4YZ 0.06547 -0.28374 -0.07456 -0.05175 -0.06147 46 4 C 1S 0.02663 0.00194 0.00623 0.01261 -0.00523 47 2S 0.33981 0.27188 0.33485 0.21443 -0.22708 48 2PX -0.00513 -0.02688 -0.01679 -0.00060 -0.01295 49 2PY 0.08343 0.04634 0.14021 0.00336 -0.03804 50 2PZ -0.04531 -0.14355 -0.03914 -0.06371 0.04008 51 3S -0.87049 -0.87561 -0.15110 -0.61098 -0.04210 52 3PX 0.17073 0.03715 -0.03074 0.03768 -0.03187 53 3PY -0.02488 -0.07561 -0.18897 -0.36641 0.16322 54 3PZ 0.54242 0.35416 0.12238 0.18095 -0.16591 55 4XX 0.23704 0.08389 0.23590 0.01532 -0.00669 56 4YY -0.02865 0.10296 -0.29334 0.02160 0.03583 57 4ZZ -0.17629 -0.13761 0.10151 -0.02595 -0.01710 58 4XY 0.00482 0.06092 0.03388 0.08882 0.07667 59 4XZ -0.20512 -0.23143 0.11730 -0.01917 -0.08774 60 4YZ -0.11656 -0.04095 -0.09905 -0.01430 0.15294 61 5 H 1S 0.05680 -0.15356 -0.10696 -0.02138 0.17810 62 2S -0.12336 0.05419 -0.00379 0.06338 0.03103 63 6 H 1S 0.05705 0.15338 -0.10685 0.02118 0.17809 64 2S -0.12348 -0.05400 -0.00380 -0.06342 0.03086 65 7 C 1S 0.00575 -0.02896 0.00777 0.02871 0.02946 66 2S 0.00854 -0.76563 -0.02346 0.46081 0.64085 67 2PX -0.09146 0.11851 0.03412 0.15833 0.04731 68 2PY 0.00974 -0.02297 0.03315 0.03128 -0.21270 69 2PZ -0.02823 -0.09460 -0.00278 0.19469 0.08611 70 3S -0.24721 2.89548 -0.16352 -1.89598 -0.66905 71 3PX 0.25293 0.01958 -0.13975 -0.99603 -0.25746 72 3PY -0.14690 -0.70055 -0.10252 1.06101 0.44760 73 3PZ 0.13870 1.03940 -0.05145 -1.16634 -0.54541 74 4XX 0.00963 0.16371 0.00840 -0.06230 0.16230 75 4YY 0.01770 0.00178 0.04622 0.00348 -0.24319 76 4ZZ -0.03183 -0.03684 -0.02889 0.09713 0.08468 77 4XY 0.06288 -0.14650 0.05348 0.18446 0.08417 78 4XZ 0.01763 -0.17505 -0.13928 -0.41977 -0.14902 79 4YZ 0.10734 0.08400 -0.01967 -0.15726 -0.10900 80 8 H 1S 0.16215 0.01979 0.03470 -0.15629 -0.06310 81 2S 0.11924 0.14064 0.01710 -0.49065 -0.22434 82 9 C 1S 0.00579 0.02893 0.00779 -0.02874 0.02943 83 2S 0.00964 0.76556 -0.02293 -0.46148 0.64040 84 2PX -0.09159 -0.11832 0.03406 -0.15840 0.04712 85 2PY -0.00976 -0.02278 -0.03317 0.03106 0.21273 86 2PZ -0.02809 0.09466 -0.00270 -0.19479 0.08591 87 3S -0.25147 -2.89425 -0.16543 1.89663 -0.66724 88 3PX 0.25275 -0.01996 -0.13981 0.99629 -0.25641 89 3PY 0.14573 -0.70122 0.10204 1.06145 -0.44649 90 3PZ 0.13711 -1.03937 -0.05206 1.16698 -0.54420 91 4XX 0.00940 -0.16341 0.00829 0.06210 0.16235 92 4YY 0.01773 -0.00220 0.04620 -0.00320 -0.24322 93 4ZZ -0.03179 0.03702 -0.02882 -0.09723 0.08459 94 4XY -0.06307 -0.14632 -0.05360 0.18451 -0.08398 95 4XZ 0.01780 0.17494 -0.13928 0.41997 -0.14852 96 4YZ -0.10721 0.08402 0.01976 -0.15734 0.10882 97 10 H 1S 0.16208 -0.01999 0.03471 0.15633 -0.06292 98 2S 0.11898 -0.14099 0.01701 0.49094 -0.22379 99 11 H 1S 0.11464 0.05360 -0.14766 0.02686 0.01520 100 2S 0.15978 -0.08835 -0.08752 0.03787 0.01537 101 12 H 1S 0.11447 -0.05365 -0.14766 -0.02687 0.01512 102 2S 0.15985 0.08818 -0.08740 -0.03790 0.01523 103 13 C 1S 0.02151 0.01302 -0.00923 -0.01408 0.00380 104 2S -0.34249 0.04312 -0.06425 -0.29357 0.12594 105 2PX -0.08351 -0.04456 0.00266 -0.05942 0.01199 106 2PY -0.08858 -0.04305 -0.01193 -0.01025 0.03250 107 2PZ -0.11466 -0.02504 0.03432 -0.01129 0.00196 108 3S -0.23213 -0.72763 0.22041 0.72375 -0.16259 109 3PX 0.28084 -0.20106 -0.15609 0.30222 -0.01909 110 3PY 0.19494 -0.09849 0.03556 0.25802 -0.09009 111 3PZ -0.14625 -0.12905 0.42361 0.00498 -0.19046 112 4XX -0.08175 -0.03368 0.28314 0.01377 -0.23826 113 4YY 0.25271 -0.07678 -0.02925 -0.03492 -0.02210 114 4ZZ -0.09739 0.12709 -0.28103 0.05390 0.25418 115 4XY -0.27449 0.19870 0.16393 0.08704 -0.06605 116 4XZ 0.16642 -0.11209 0.19488 0.05875 -0.09799 117 4YZ 0.15360 -0.08848 -0.29411 -0.08352 0.05540 118 14 H 1S -0.03991 -0.01034 0.38506 -0.04799 -0.18765 119 2S -0.01015 0.01247 0.04936 -0.05445 -0.01492 120 15 H 1S 0.31298 -0.06346 -0.25210 -0.03105 0.12825 121 2S 0.07928 0.07992 -0.08661 0.07609 0.01746 122 16 C 1S 0.02148 -0.01306 -0.00923 0.01408 0.00381 123 2S -0.34269 -0.04282 -0.06423 0.29339 0.12625 124 2PX -0.08343 0.04470 0.00269 0.05940 0.01207 125 2PY 0.08854 -0.04311 0.01188 -0.01021 -0.03250 126 2PZ -0.11460 0.02516 0.03432 0.01128 0.00200 127 3S -0.23042 0.72833 0.22058 -0.72357 -0.16299 128 3PX 0.28108 0.20104 -0.15597 -0.30218 -0.01936 129 3PY -0.19535 -0.09830 -0.03554 0.25793 0.09027 130 3PZ -0.14597 0.12912 0.42377 -0.00470 -0.19046 131 4XX -0.08167 0.03359 0.28319 -0.01345 -0.23833 132 4YY 0.25280 0.07652 -0.02920 0.03496 -0.02206 133 4ZZ -0.09758 -0.12684 -0.28115 -0.05425 0.25418 134 4XY 0.27476 0.19849 -0.16376 0.08697 0.06609 135 4XZ 0.16658 0.11191 0.19493 -0.05858 -0.09803 136 4YZ -0.15372 -0.08851 0.29401 -0.08341 -0.05547 137 17 H 1S -0.03992 0.01014 0.38510 0.04827 -0.18764 138 2S -0.01015 -0.01250 0.04941 0.05446 -0.01488 139 18 H 1S 0.31301 0.06330 -0.25204 0.03090 0.12827 140 2S 0.07913 -0.08001 -0.08668 -0.07611 0.01740 141 19 O 1S 0.00551 0.00817 0.00315 -0.02038 0.01569 142 2S -0.23091 0.33263 -0.12521 0.13942 -0.13010 143 2PX 0.02409 -0.08177 -0.09787 -0.11836 -0.04701 144 2PY 0.04984 -0.03865 0.07318 -0.09847 0.11771 145 2PZ 0.01675 0.01074 -0.01534 -0.13590 -0.04565 146 3S 0.32505 -1.10331 0.16894 0.60016 0.03636 147 3PX 0.00443 0.45922 0.08010 -0.11443 -0.23723 148 3PY -0.07781 0.17839 -0.05963 -0.03152 -0.03141 149 3PZ -0.03379 0.04665 -0.07425 0.14761 0.00005 150 4XX 0.09917 0.04721 0.09352 -0.18070 0.18952 151 4YY -0.07655 0.12093 -0.02462 0.04096 -0.01802 152 4ZZ -0.07085 -0.02956 -0.08820 0.13087 -0.15089 153 4XY -0.06348 -0.01700 -0.07982 0.13616 0.01752 154 4XZ -0.01968 0.05397 -0.03822 -0.16286 -0.15453 155 4YZ 0.03514 0.11026 0.03180 -0.27251 0.04309 156 20 O 1S 0.00550 -0.00816 0.00314 0.02036 0.01571 157 2S -0.23137 -0.33190 -0.12535 -0.13937 -0.13030 158 2PX 0.02419 0.08187 -0.09784 0.11840 -0.04687 159 2PY -0.04988 -0.03849 -0.07316 -0.09838 -0.11783 160 2PZ 0.01671 -0.01080 -0.01538 0.13595 -0.04550 161 3S 0.32670 1.10175 0.16955 -0.60000 0.03582 162 3PX 0.00379 -0.45936 0.07983 0.11470 -0.23715 163 3PY 0.07809 0.17801 0.05969 -0.03148 0.03140 164 3PZ -0.03383 -0.04631 -0.07424 -0.14763 -0.00013 165 4XX 0.09912 -0.04747 0.09347 0.18051 0.18970 166 4YY -0.07671 -0.12070 -0.02469 -0.04094 -0.01809 167 4ZZ -0.07082 0.02983 -0.08814 -0.13075 -0.15102 168 4XY 0.06345 -0.01724 0.07981 0.13618 -0.01735 169 4XZ -0.01979 -0.05387 -0.03827 0.16303 -0.15433 170 4YZ -0.03496 0.11041 -0.03170 -0.27245 -0.04337 171 21 C 1S 0.01866 -0.00003 0.00407 0.00002 -0.03080 172 2S 0.03157 0.00006 -0.22078 0.00024 -0.43025 173 2PX 0.05180 -0.00012 0.08212 0.00001 -0.00018 174 2PY 0.00003 0.03415 0.00000 0.05470 0.00003 175 2PZ 0.01729 -0.00006 0.03871 0.00000 0.00803 176 3S -0.51429 0.00078 0.03352 -0.00070 1.07742 177 3PX -0.07719 0.00028 -0.42127 0.00035 -0.65766 178 3PY -0.00006 -0.09438 -0.00003 0.02362 0.00001 179 3PZ 0.25698 -0.00054 0.06384 0.00028 -0.43048 180 4XX -0.00236 0.00001 0.11640 -0.00019 0.36761 181 4YY 0.11652 -0.00017 0.18316 -0.00010 0.27658 182 4ZZ -0.11503 0.00016 -0.30161 0.00030 -0.64638 183 4XY -0.00003 -0.02018 -0.00003 0.21549 0.00012 184 4XZ 0.14212 -0.00033 0.25578 -0.00009 0.20941 185 4YZ 0.00017 0.23799 0.00012 -0.44906 -0.00019 186 22 H 1S 0.22775 -0.00046 0.24609 0.00001 0.05387 187 2S 0.11559 -0.00023 0.09599 0.00005 -0.06360 188 23 H 1S 0.04581 0.00001 0.11324 -0.00015 0.31254 189 2S -0.04621 0.00008 -0.02944 0.00000 -0.02107 151 152 153 154 155 V V V V V Eigenvalues -- 2.23785 2.26189 2.27824 2.27962 2.31628 1 1 C 1S -0.00647 -0.00849 -0.00416 -0.02784 -0.00787 2 2S -0.14704 -0.39021 0.05065 -0.38672 -0.16139 3 2PX -0.02352 0.01845 -0.03647 0.07373 0.01270 4 2PY 0.03847 0.09389 -0.00192 -0.07267 -0.00525 5 2PZ -0.03575 0.09673 -0.04409 0.05657 -0.06059 6 3S 1.50112 0.43112 0.05177 2.98720 1.41735 7 3PX -0.45522 0.09540 -0.01826 -0.60659 0.09599 8 3PY -0.53514 -0.04530 0.07367 -1.03322 -0.66581 9 3PZ -0.43717 -0.26886 0.05344 -1.62217 -0.77872 10 4XX 0.25723 -0.27244 0.05664 -0.14990 -0.08167 11 4YY 0.02032 0.19188 -0.01920 0.07046 0.03727 12 4ZZ -0.20392 0.09440 -0.05003 0.11144 0.12893 13 4XY 0.19430 0.04904 -0.06038 -0.39472 -0.33646 14 4XZ 0.20474 -0.14869 0.11341 0.06680 -0.35743 15 4YZ -0.02500 -0.02054 -0.03430 0.03774 0.18228 16 2 C 1S 0.00555 0.00536 0.00958 0.03402 0.00912 17 2S 0.41113 0.13918 -0.07538 0.39067 0.43283 18 2PX -0.01149 -0.03071 0.00411 0.00371 0.00154 19 2PY -0.10836 0.00049 0.03921 -0.01188 -0.07792 20 2PZ -0.01849 -0.06481 -0.00203 -0.10893 -0.08126 21 3S -1.18011 -0.46902 -0.08082 -2.70808 -1.25961 22 3PX 0.48253 -0.32886 0.09162 0.41745 -0.13402 23 3PY 0.98369 -0.22400 -0.01705 1.54177 0.74973 24 3PZ -0.20239 0.05046 -0.01225 -0.05324 0.20872 25 4XX -0.17415 0.21903 0.03658 -0.36116 -0.08138 26 4YY 0.23225 -0.31163 0.10503 0.07274 0.01463 27 4ZZ -0.10868 0.07257 -0.10208 0.20747 -0.01184 28 4XY -0.24420 0.18399 -0.12500 -0.10269 0.24199 29 4XZ 0.04080 -0.04994 0.06666 -0.00019 -0.11206 30 4YZ 0.18054 -0.17603 0.04738 0.05681 0.06922 31 3 C 1S -0.00554 0.00533 0.00968 -0.03398 -0.00910 32 2S -0.41102 0.13887 -0.07438 -0.39091 -0.43262 33 2PX 0.01151 -0.03073 0.00412 -0.00370 -0.00152 34 2PY -0.10838 -0.00049 -0.03922 -0.01201 -0.07787 35 2PZ 0.01851 -0.06476 -0.00235 0.10895 0.08117 36 3S 1.17971 -0.46698 -0.08840 2.70777 1.25850 37 3PX -0.48244 -0.32913 0.09287 -0.41679 0.13440 38 3PY 0.98359 0.22506 0.01275 1.54155 0.74929 39 3PZ 0.20234 0.05046 -0.01249 0.05313 -0.20884 40 4XX 0.17406 0.21917 0.03550 0.36102 0.08230 41 4YY -0.23216 -0.31163 0.10523 -0.07217 -0.01475 42 4ZZ 0.10867 0.07247 -0.10143 -0.20778 0.01103 43 4XY -0.24425 -0.18417 0.12538 -0.10229 0.24262 44 4XZ -0.04081 -0.04989 0.06673 0.00036 0.11265 45 4YZ 0.18051 0.17606 -0.04753 0.05651 0.06951 46 4 C 1S 0.00647 -0.00847 -0.00424 0.02783 0.00784 47 2S 0.14715 -0.39002 0.04949 0.38715 0.16094 48 2PX 0.02352 0.01840 -0.03625 -0.07386 -0.01284 49 2PY 0.03850 -0.09391 0.00214 -0.07258 -0.00557 50 2PZ 0.03571 0.09671 -0.04386 -0.05679 0.06064 51 3S -1.50096 0.42937 0.06031 -2.98716 -1.41641 52 3PX 0.45519 0.09578 -0.02015 0.60638 -0.09639 53 3PY -0.53531 0.04479 -0.07075 -1.03360 -0.66566 54 3PZ 0.43714 -0.26791 0.04876 1.62240 0.77834 55 4XX -0.25721 -0.27238 0.05623 0.15012 0.08148 56 4YY -0.02044 0.19187 -0.01902 -0.07063 -0.03669 57 4ZZ 0.20401 0.09434 -0.04973 -0.11153 -0.12945 58 4XY 0.19430 -0.04920 0.06144 -0.39456 -0.33609 59 4XZ -0.20472 -0.14877 0.11375 -0.06639 0.35819 60 4YZ -0.02502 0.02057 0.03424 0.03783 0.18225 61 5 H 1S -0.02377 -0.00352 -0.00530 0.13776 0.13551 62 2S 0.16839 0.03407 -0.05072 0.46573 0.18532 63 6 H 1S 0.02369 -0.00358 -0.00492 -0.13781 -0.13555 64 2S -0.16840 0.03382 -0.04935 -0.46588 -0.18525 65 7 C 1S 0.01493 0.00354 0.01779 -0.01598 -0.00404 66 2S 0.27136 0.31985 0.13403 -0.31306 0.15415 67 2PX 0.02215 0.03456 -0.07133 -0.03348 0.05163 68 2PY 0.03735 -0.14699 -0.10706 -0.01086 -0.00856 69 2PZ 0.05498 0.06930 -0.01737 -0.03512 0.07482 70 3S -0.87020 -0.06771 -0.33924 1.37818 -0.27120 71 3PX -0.17261 -0.29385 -0.21252 0.07783 -0.39887 72 3PY 0.17993 0.40653 0.11636 -0.43343 0.34133 73 3PZ -0.28364 -0.23808 -0.05305 0.47107 -0.22016 74 4XX -0.07181 0.00532 -0.28129 0.07819 -0.09088 75 4YY -0.03120 -0.19691 -0.10316 0.01269 0.01275 76 4ZZ 0.09167 0.16741 0.42954 -0.05124 0.04895 77 4XY -0.17027 -0.08304 -0.13962 0.15363 -0.14710 78 4XZ -0.19335 -0.05482 -0.02401 -0.02646 -0.22284 79 4YZ 0.09582 -0.03716 0.00849 -0.13037 0.07107 80 8 H 1S 0.04527 -0.13399 -0.09967 -0.01125 -0.03292 81 2S -0.06048 -0.12914 0.02300 0.07253 -0.17654 82 9 C 1S -0.01493 0.00356 0.01775 0.01603 0.00403 83 2S -0.27146 0.32008 0.13303 0.31319 -0.15408 84 2PX -0.02215 0.03460 -0.07146 0.03324 -0.05164 85 2PY 0.03734 0.14698 0.10710 -0.01064 -0.00860 86 2PZ -0.05499 0.06934 -0.01749 0.03503 -0.07481 87 3S 0.87037 -0.06890 -0.33492 -1.37901 0.27133 88 3PX 0.17262 -0.29399 -0.21214 -0.07833 0.39902 89 3PY 0.17994 -0.40689 -0.11488 -0.43347 0.34132 90 3PZ 0.28376 -0.23855 -0.05152 -0.47105 0.22015 91 4XX 0.07181 0.00529 -0.28104 -0.07904 0.09107 92 4YY 0.03117 -0.19691 -0.10310 -0.01286 -0.01274 93 4ZZ -0.09162 0.16744 0.42935 0.05243 -0.04923 94 4XY -0.17028 0.08315 0.13909 0.15402 -0.14723 95 4XZ 0.19333 -0.05487 -0.02403 0.02640 0.22284 96 4YZ 0.09581 0.03705 -0.00810 -0.13045 0.07111 97 10 H 1S -0.04527 -0.13397 -0.09967 0.01105 0.03297 98 2S 0.06050 -0.12925 0.02329 -0.07239 0.17649 99 11 H 1S 0.20467 0.25657 -0.03144 0.10111 0.07103 100 2S 0.22803 0.13076 0.00899 0.32820 0.13282 101 12 H 1S -0.20469 0.25655 -0.03116 -0.10140 -0.07087 102 2S -0.22803 0.13055 0.00991 -0.32827 -0.13297 103 13 C 1S 0.02873 0.01046 -0.00129 0.03965 -0.00489 104 2S 0.20232 0.03208 -0.03635 0.26134 0.17704 105 2PX -0.04025 -0.03764 0.00651 -0.06887 -0.02006 106 2PY 0.01780 0.02675 -0.00376 -0.02156 0.08028 107 2PZ -0.05581 0.02807 -0.00767 -0.06290 -0.00304 108 3S -1.56429 -0.13321 0.09823 -2.23692 -0.71270 109 3PX 0.03487 -0.09390 0.07341 -0.37517 -0.17327 110 3PY -0.42485 -0.03986 -0.02236 -0.42896 0.10853 111 3PZ -0.23625 -0.12585 0.01221 -0.52993 0.13387 112 4XX 0.11332 0.39906 -0.11446 0.26678 -0.01939 113 4YY -0.04734 0.01872 -0.00738 -0.08579 0.17121 114 4ZZ -0.08160 -0.38820 0.13395 -0.18288 -0.23226 115 4XY -0.19817 0.12542 -0.07576 -0.24132 0.15648 116 4XZ 0.18565 -0.08548 0.06190 -0.08929 0.19394 117 4YZ 0.20765 -0.03061 0.02756 0.28751 -0.10445 118 14 H 1S 0.06420 0.21031 -0.07500 0.05433 0.27860 119 2S 0.03951 -0.12934 -0.01709 0.00634 0.07741 120 15 H 1S 0.21137 -0.23748 0.09554 0.07656 0.00335 121 2S 0.02523 0.05151 0.00406 0.05056 0.07182 122 16 C 1S -0.02874 0.01043 -0.00117 -0.03967 0.00487 123 2S -0.20237 0.03187 -0.03567 -0.26150 -0.17683 124 2PX 0.04026 -0.03759 0.00632 0.06893 0.02006 125 2PY 0.01782 -0.02677 0.00385 -0.02151 0.08014 126 2PZ 0.05583 0.02812 -0.00786 0.06288 0.00309 127 3S 1.56449 -0.13149 0.09204 2.23745 0.71298 128 3PX -0.03483 -0.09355 0.07237 0.37545 0.17358 129 3PY -0.42486 0.03954 0.02359 -0.42898 0.10863 130 3PZ 0.23633 -0.12536 0.01068 0.53008 -0.13392 131 4XX -0.11330 0.39890 -0.11364 -0.26737 0.01991 132 4YY 0.04734 0.01880 -0.00768 0.08579 -0.17163 133 4ZZ 0.08158 -0.38812 0.13344 0.18349 0.23207 134 4XY -0.19816 -0.12562 0.07654 -0.24101 0.15644 135 4XZ -0.18554 -0.08542 0.06162 0.08961 -0.19385 136 4YZ 0.20774 0.03084 -0.02853 0.28747 -0.10474 137 17 H 1S -0.06412 0.21031 -0.07493 -0.05462 -0.27867 138 2S -0.03952 -0.12933 -0.01707 -0.00633 -0.07748 139 18 H 1S -0.21142 -0.23755 0.09576 -0.07617 -0.00349 140 2S -0.02523 0.05150 0.00417 -0.05060 -0.07160 141 19 O 1S -0.01239 0.00446 -0.00624 0.00402 -0.01623 142 2S 0.03739 -0.00523 -0.18344 0.11843 0.13116 143 2PX -0.06423 -0.03370 -0.06765 -0.03187 -0.09278 144 2PY -0.05315 0.03860 0.05774 0.02391 -0.06828 145 2PZ -0.02210 -0.04165 -0.02273 0.01166 -0.02140 146 3S 0.28075 -0.04665 0.43805 -0.47388 0.11584 147 3PX -0.01123 -0.09501 -0.00142 0.18760 0.12804 148 3PY 0.01964 -0.01270 -0.15683 0.03070 0.01878 149 3PZ -0.11914 0.05791 -0.08994 0.06428 -0.08300 150 4XX 0.02300 -0.11808 -0.39488 -0.04763 -0.02079 151 4YY -0.06196 -0.00239 -0.03045 0.08227 -0.00984 152 4ZZ 0.02281 0.12587 0.36599 -0.01318 0.00318 153 4XY -0.08468 0.00365 -0.07835 0.07071 -0.08443 154 4XZ -0.15849 0.00901 0.30329 0.16374 -0.12832 155 4YZ 0.12164 -0.04264 -0.14712 -0.05292 0.12233 156 20 O 1S 0.01239 0.00446 -0.00622 -0.00404 0.01623 157 2S -0.03735 -0.00530 -0.18313 -0.11897 -0.13105 158 2PX 0.06423 -0.03370 -0.06771 0.03168 0.09280 159 2PY -0.05315 -0.03858 -0.05783 0.02377 -0.06827 160 2PZ 0.02211 -0.04167 -0.02269 -0.01171 0.02141 161 3S -0.28085 -0.04624 0.43658 0.47522 -0.11612 162 3PX 0.01128 -0.09514 -0.00089 -0.18750 -0.12806 163 3PY 0.01962 0.01273 0.15674 0.03118 0.01870 164 3PZ 0.11915 0.05786 -0.08972 -0.06458 0.08302 165 4XX -0.02304 -0.11804 -0.39503 0.04647 0.02107 166 4YY 0.06196 -0.00245 -0.03021 -0.08235 0.00983 167 4ZZ -0.02277 0.12586 0.36597 0.01425 -0.00344 168 4XY -0.08470 -0.00362 0.07809 0.07096 -0.08450 169 4XZ 0.15853 0.00888 0.30381 -0.16277 0.12810 170 4YZ 0.12166 0.04261 0.14727 -0.05247 0.12213 171 21 C 1S 0.00000 -0.02077 0.00187 0.00001 0.00000 172 2S 0.00002 -0.16586 -0.25835 -0.00032 0.00007 173 2PX 0.00000 -0.04635 0.09843 0.00016 -0.00003 174 2PY 0.01197 0.00000 -0.00001 0.00289 0.00333 175 2PZ 0.00000 0.00933 0.03889 0.00006 -0.00002 176 3S -0.00004 0.59085 0.04576 -0.00017 0.00002 177 3PX 0.00004 -0.13824 -0.11304 -0.00009 -0.00002 178 3PY -0.02062 0.00001 0.00003 -0.01962 -0.07510 179 3PZ 0.00001 -0.51410 -0.29813 -0.00033 0.00011 180 4XX -0.00003 0.09878 -0.16256 -0.00029 0.00011 181 4YY -0.00002 0.13451 0.16148 0.00019 -0.00002 182 4ZZ 0.00005 -0.25360 0.02349 0.00013 -0.00009 183 4XY -0.06884 0.00000 -0.00006 0.02985 -0.01253 184 4XZ -0.00002 0.12358 0.41540 0.00059 -0.00018 185 4YZ 0.30613 -0.00005 0.00031 -0.18068 0.26790 186 22 H 1S -0.00001 -0.03531 0.21428 0.00033 -0.00009 187 2S 0.00000 -0.19379 -0.14028 -0.00017 0.00008 188 23 H 1S -0.00001 0.17704 -0.00055 -0.00006 0.00005 189 2S 0.00000 0.09350 0.15844 0.00023 -0.00008 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41459 2.44861 2.45989 1 1 C 1S -0.01386 -0.00046 -0.02120 0.02172 0.01321 2 2S -0.19070 -0.19490 -0.13242 0.14273 0.00294 3 2PX -0.07009 0.00135 0.01409 -0.00982 0.00459 4 2PY 0.14397 -0.04808 -0.14068 0.00510 0.02415 5 2PZ 0.01737 0.09988 0.10351 -0.01278 0.03383 6 3S 0.37962 0.42330 0.31410 -0.75908 -0.57077 7 3PX -0.16648 0.00427 -0.11294 0.10204 0.02947 8 3PY -0.07817 0.10509 -0.32843 -0.11475 -0.19367 9 3PZ -0.14702 -0.45755 -0.21097 0.39495 0.18540 10 4XX -0.03190 -0.06879 -0.25872 0.15981 0.10658 11 4YY 0.23286 -0.08411 0.17462 0.11144 0.09017 12 4ZZ -0.25366 0.11740 0.06489 -0.27120 -0.18649 13 4XY -0.19029 0.00256 0.39761 -0.04988 -0.07071 14 4XZ 0.35966 -0.21531 -0.13243 -0.15071 -0.12158 15 4YZ -0.02029 -0.24317 -0.27182 -0.06908 -0.05070 16 2 C 1S 0.00690 0.00116 -0.04137 -0.04634 -0.04081 17 2S 0.03973 0.08537 -0.23424 -0.11388 -0.13597 18 2PX 0.00236 -0.03653 -0.17539 -0.06179 -0.05383 19 2PY -0.02360 0.01555 0.00074 -0.06368 -0.04921 20 2PZ -0.04301 -0.06767 -0.20423 -0.03155 -0.03703 21 3S -0.34498 -0.97686 1.35264 1.45007 1.20350 22 3PX 0.18424 0.14000 -0.40493 -0.23108 -0.07857 23 3PY 0.20188 0.25266 -0.54510 -0.40221 -0.31098 24 3PZ -0.08035 0.16986 -0.13629 0.04455 0.04134 25 4XX 0.38345 0.01992 -0.22984 -0.20329 -0.10568 26 4YY -0.00952 -0.27807 -0.03626 0.38116 0.18550 27 4ZZ -0.37501 0.17801 0.21980 -0.19993 -0.10040 28 4XY -0.31124 -0.12097 0.19703 0.27600 0.14379 29 4XZ 0.27659 -0.12369 0.06759 0.25998 0.20474 30 4YZ -0.11995 -0.24568 0.02856 -0.03963 -0.02797 31 3 C 1S 0.00691 -0.00116 0.04137 -0.04631 -0.04080 32 2S 0.04048 -0.08538 0.23430 -0.11325 -0.13574 33 2PX 0.00231 0.03656 0.17539 -0.06174 -0.05384 34 2PY 0.02374 0.01555 0.00074 0.06382 0.04926 35 2PZ -0.04324 0.06769 0.20424 -0.03155 -0.03701 36 3S -0.34695 0.97687 -1.35276 1.44850 1.20293 37 3PX 0.18369 -0.13994 0.40487 -0.23095 -0.07855 38 3PY -0.20303 0.25275 -0.54518 0.40125 0.31071 39 3PZ -0.07990 -0.16984 0.13635 0.04454 0.04105 40 4XX 0.38333 -0.01983 0.23001 -0.20328 -0.10571 41 4YY -0.00965 0.27804 0.03619 0.38119 0.18553 42 4ZZ -0.37495 -0.17806 -0.21991 -0.20005 -0.10045 43 4XY 0.31057 -0.12086 0.19706 -0.27594 -0.14385 44 4XZ 0.27638 0.12370 -0.06747 0.25992 0.20473 45 4YZ 0.11983 -0.24566 0.02865 0.03956 0.02794 46 4 C 1S -0.01388 0.00046 0.02120 0.02173 0.01322 47 2S -0.19110 0.19492 0.13234 0.14300 0.00300 48 2PX -0.07008 -0.00137 -0.01412 -0.00983 0.00459 49 2PY -0.14391 -0.04807 -0.14072 -0.00514 -0.02416 50 2PZ 0.01730 -0.09987 -0.10348 -0.01291 0.03380 51 3S 0.38233 -0.42333 -0.31406 -0.75886 -0.57066 52 3PX -0.16616 -0.00425 0.11286 0.10188 0.02943 53 3PY 0.07950 0.10504 -0.32838 0.11467 0.19341 54 3PZ -0.14864 0.45762 0.21093 0.39481 0.18523 55 4XX -0.03214 0.06881 0.25880 0.15991 0.10660 56 4YY 0.23291 0.08413 -0.17461 0.11140 0.09014 57 4ZZ -0.25331 -0.11744 -0.06499 -0.27127 -0.18647 58 4XY 0.19092 0.00258 0.39760 0.04984 0.07071 59 4XZ 0.35879 0.21533 0.13249 -0.15075 -0.12161 60 4YZ 0.01998 -0.24322 -0.27186 0.06911 0.05069 61 5 H 1S -0.00763 0.15586 0.08269 0.16558 0.16413 62 2S 0.03350 -0.02838 0.13021 -0.09793 -0.01904 63 6 H 1S -0.00730 -0.15589 -0.08269 0.16563 0.16412 64 2S 0.03386 0.02835 -0.13019 -0.09791 -0.01903 65 7 C 1S 0.00092 0.00843 0.00473 0.00023 0.01217 66 2S 0.03913 0.36732 -0.19121 -0.20315 0.12943 67 2PX -0.01674 0.01829 -0.02790 0.02980 0.03588 68 2PY 0.00412 0.02382 -0.00947 0.04389 -0.06318 69 2PZ -0.00475 0.08000 -0.06929 -0.02466 0.00170 70 3S -0.05861 -1.19233 0.22174 0.17174 -0.29174 71 3PX 0.05301 -0.19461 0.02665 -0.07252 -0.09002 72 3PY -0.00586 0.59568 -0.14945 -0.01918 0.04001 73 3PZ -0.04676 -0.35978 0.08304 0.10353 -0.26584 74 4XX 0.03412 -0.12223 0.08445 -0.14948 0.21452 75 4YY 0.02144 -0.01837 -0.00077 0.06694 -0.04095 76 4ZZ -0.07690 0.06567 -0.03475 0.15159 -0.17602 77 4XY 0.03673 -0.06416 0.01417 -0.02650 0.02749 78 4XZ -0.00092 -0.09712 0.02490 0.08348 -0.13323 79 4YZ -0.02124 -0.01508 0.01860 0.00585 -0.03221 80 8 H 1S 0.00808 -0.04332 0.02865 -0.08305 0.05795 81 2S -0.01552 -0.13925 0.05029 0.04992 -0.09748 82 9 C 1S 0.00091 -0.00843 -0.00473 0.00022 0.01216 83 2S 0.03954 -0.36730 0.19121 -0.20351 0.12926 84 2PX -0.01662 -0.01830 0.02789 0.02972 0.03586 85 2PY -0.00411 0.02380 -0.00945 -0.04387 0.06323 86 2PZ -0.00459 -0.07999 0.06929 -0.02475 0.00166 87 3S -0.05945 1.19229 -0.22172 0.17314 -0.29080 88 3PX 0.05215 0.19467 -0.02667 -0.07220 -0.08988 89 3PY 0.00506 0.59572 -0.14949 0.01972 -0.03947 90 3PZ -0.04728 0.35986 -0.08306 0.10429 -0.26549 91 4XX 0.03392 0.12223 -0.08445 -0.14937 0.21449 92 4YY 0.02146 0.01838 0.00076 0.06694 -0.04089 93 4ZZ -0.07681 -0.06570 0.03475 0.15155 -0.17601 94 4XY -0.03637 -0.06419 0.01419 0.02645 -0.02738 95 4XZ -0.00140 0.09714 -0.02492 0.08345 -0.13319 96 4YZ 0.02108 -0.01507 0.01859 -0.00582 0.03206 97 10 H 1S 0.00801 0.04334 -0.02865 -0.08297 0.05801 98 2S -0.01588 0.13930 -0.05031 0.05013 -0.09731 99 11 H 1S 0.03965 -0.18851 0.01148 -0.30300 -0.18045 100 2S -0.08656 0.06081 -0.08226 0.13052 0.07493 101 12 H 1S 0.03973 0.18856 -0.01144 -0.30296 -0.18042 102 2S -0.08637 -0.06079 0.08225 0.13075 0.07497 103 13 C 1S -0.00987 0.04396 -0.06536 0.02763 0.01966 104 2S 0.11056 0.18039 -0.40582 0.12440 0.14304 105 2PX 0.00162 -0.00911 0.05074 -0.04277 -0.03776 106 2PY 0.06525 -0.06959 0.10562 0.02621 0.04187 107 2PZ 0.01189 -0.04648 0.02775 -0.07773 -0.05030 108 3S 0.08890 -1.42334 2.42143 -0.74631 -0.59005 109 3PX 0.12464 -0.47692 0.45739 -0.37556 -0.28635 110 3PY -0.04198 -0.52452 0.55127 0.08907 0.04091 111 3PZ -0.02840 -0.39713 0.84787 -0.25888 -0.22560 112 4XX 0.18753 0.02666 0.01775 0.04480 0.05111 113 4YY -0.19315 -0.18647 0.25466 0.11335 0.04783 114 4ZZ -0.03952 0.19245 -0.30050 -0.14121 -0.10808 115 4XY 0.00162 -0.41661 -0.17622 0.07138 0.07446 116 4XZ 0.02164 -0.23404 0.40878 -0.33651 -0.26530 117 4YZ 0.13204 -0.15109 -0.11110 0.03622 0.03383 118 14 H 1S -0.06015 -0.05063 0.15294 0.04281 0.02707 119 2S -0.02004 -0.04194 0.03882 0.00953 0.00221 120 15 H 1S -0.03994 0.10062 -0.04591 -0.08654 -0.07796 121 2S 0.09412 -0.14568 -0.05676 -0.04102 -0.01095 122 16 C 1S -0.00991 -0.04396 0.06536 0.02766 0.01965 123 2S 0.11080 -0.18043 0.40583 0.12470 0.14313 124 2PX 0.00160 0.00910 -0.05074 -0.04282 -0.03777 125 2PY -0.06545 -0.06959 0.10562 -0.02621 -0.04191 126 2PZ 0.01190 0.04647 -0.02774 -0.07775 -0.05030 127 3S 0.08840 1.42338 -2.42139 -0.74809 -0.59025 128 3PX 0.12442 0.47698 -0.45735 -0.37592 -0.28607 129 3PY 0.04151 -0.52457 0.55136 -0.08857 -0.04082 130 3PZ -0.02781 0.39707 -0.84782 -0.25914 -0.22586 131 4XX 0.18740 -0.02667 -0.01774 0.04473 0.05068 132 4YY -0.19268 0.18652 -0.25466 0.11336 0.04794 133 4ZZ -0.04003 -0.19248 0.30049 -0.14119 -0.10781 134 4XY -0.00198 -0.41658 -0.17623 -0.07133 -0.07428 135 4XZ 0.02213 0.23403 -0.40877 -0.33652 -0.26523 136 4YZ -0.13171 -0.15111 -0.11115 -0.03601 -0.03394 137 17 H 1S -0.05954 0.05059 -0.15295 0.04298 0.02684 138 2S -0.01986 0.04194 -0.03881 0.00950 0.00223 139 18 H 1S -0.03994 -0.10058 0.04589 -0.08647 -0.07763 140 2S 0.09424 0.14570 0.05678 -0.04100 -0.01091 141 19 O 1S -0.00185 -0.00997 0.00039 -0.00028 -0.00140 142 2S 0.00619 0.05963 -0.09274 -0.04567 -0.07382 143 2PX -0.00121 -0.06186 0.03363 -0.03640 0.04352 144 2PY 0.00541 -0.02892 0.01156 0.01814 -0.00049 145 2PZ 0.00470 -0.01780 0.01645 0.01279 -0.04428 146 3S 0.01008 0.20610 0.11756 0.07813 0.24123 147 3PX -0.01090 0.02374 -0.06051 0.19559 -0.30199 148 3PY -0.00913 -0.02841 -0.04087 -0.07129 -0.04080 149 3PZ -0.01450 -0.07311 -0.01736 -0.08159 0.13222 150 4XX 0.08091 0.01591 0.01837 -0.08859 0.09035 151 4YY -0.00839 -0.03690 0.02052 -0.00548 0.05420 152 4ZZ -0.08890 -0.00537 -0.04704 0.09340 -0.14438 153 4XY 0.02169 -0.07591 0.02412 -0.19277 0.25654 154 4XZ -0.04357 -0.15706 0.10819 0.00678 0.00232 155 4YZ 0.06589 0.12431 -0.02261 0.22343 -0.34940 156 20 O 1S -0.00189 0.00997 -0.00039 -0.00028 -0.00140 157 2S 0.00647 -0.05962 0.09273 -0.04567 -0.07381 158 2PX -0.00141 0.06187 -0.03363 -0.03636 0.04354 159 2PY -0.00525 -0.02892 0.01156 -0.01817 0.00050 160 2PZ 0.00466 0.01782 -0.01646 0.01280 -0.04427 161 3S 0.01039 -0.20615 -0.11754 0.07771 0.24107 162 3PX -0.01066 -0.02375 0.06051 0.19569 -0.30194 163 3PY 0.00907 -0.02845 -0.04085 0.07129 0.04075 164 3PZ -0.01471 0.07309 0.01738 -0.08151 0.13224 165 4XX 0.08091 -0.01589 -0.01838 -0.08857 0.09022 166 4YY -0.00843 0.03689 -0.02051 -0.00541 0.05419 167 4ZZ -0.08892 0.00536 0.04704 0.09334 -0.14423 168 4XY -0.02146 -0.07592 0.02413 0.19272 -0.25656 169 4XZ -0.04388 0.15704 -0.10818 0.00692 0.00246 170 4YZ -0.06618 0.12430 -0.02262 -0.22340 0.34952 171 21 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00767 172 2S 0.01195 0.00002 -0.00001 -0.07476 -0.05412 173 2PX -0.00223 0.00000 0.00000 0.07595 -0.00541 174 2PY 0.00000 0.00346 -0.03747 0.00001 0.00000 175 2PZ -0.00924 0.00000 0.00000 0.01255 0.00980 176 3S -0.01691 -0.00001 0.00000 -0.27367 0.26624 177 3PX -0.04741 0.00001 0.00000 -0.04692 0.01682 178 3PY 0.00007 -0.00974 -0.00781 0.00001 0.00003 179 3PZ 0.09365 0.00004 -0.00002 0.08559 -0.16236 180 4XX 0.06685 0.00000 0.00000 0.29380 -0.46644 181 4YY -0.00055 -0.00001 0.00000 -0.02654 0.07566 182 4ZZ -0.05744 0.00001 0.00000 -0.24234 0.40580 183 4XY 0.00003 -0.08092 0.05165 -0.00002 -0.00008 184 4XZ -0.08194 -0.00002 0.00000 -0.31880 0.50175 185 4YZ -0.00033 0.23661 -0.05639 0.00005 0.00008 186 22 H 1S -0.02863 0.00000 0.00000 -0.16033 0.26485 187 2S 0.06639 0.00001 0.00000 0.15928 -0.19509 188 23 H 1S 0.02415 0.00000 0.00000 0.21043 -0.31984 189 2S -0.04652 -0.00002 0.00001 -0.07611 0.17229 161 162 163 164 165 V V V V V Eigenvalues -- 2.46406 2.48232 2.51088 2.55040 2.59077 1 1 C 1S 0.00592 0.01127 0.03358 -0.00078 0.00612 2 2S 0.26035 0.07252 0.50552 0.00704 -0.26929 3 2PX -0.02309 0.02238 -0.01189 -0.00402 -0.01092 4 2PY 0.00801 0.03008 0.09939 -0.01653 -0.04628 5 2PZ -0.08630 -0.00350 -0.19664 0.02248 0.13513 6 3S -0.18437 -0.25015 0.15555 -0.34815 -0.00029 7 3PX -0.04577 -0.14531 -0.34434 0.04147 0.09645 8 3PY -0.07713 -0.15907 0.42992 -0.09073 -0.02898 9 3PZ 0.23413 0.03387 -0.35095 0.25923 0.00320 10 4XX 0.09199 0.09093 0.25617 -0.02146 0.06739 11 4YY 0.00075 -0.04003 -0.15245 0.02367 0.00976 12 4ZZ -0.15095 -0.04492 -0.15482 -0.01755 0.00476 13 4XY 0.06421 -0.00813 0.02013 -0.01089 0.00512 14 4XZ 0.02375 -0.05544 -0.14279 0.05768 -0.03970 15 4YZ -0.08441 0.01281 -0.04081 -0.05358 0.09441 16 2 C 1S 0.02520 -0.01466 0.05077 -0.00062 -0.01786 17 2S 0.37481 -0.05278 1.35988 -0.30853 -0.07752 18 2PX 0.05369 0.00870 0.04875 0.04029 -0.01668 19 2PY -0.08968 -0.03660 -0.26536 0.08172 -0.01839 20 2PZ -0.00635 0.03265 0.05694 0.01843 0.04299 21 3S -0.92644 0.28947 -3.36028 0.33286 0.42577 22 3PX 0.05911 0.22964 0.14459 0.10542 -0.00030 23 3PY 0.57346 0.21128 1.97250 -0.27983 -0.26071 24 3PZ 0.38470 0.01454 -0.07921 0.27474 -0.01278 25 4XX 0.05121 0.00698 -0.02792 0.05668 -0.01804 26 4YY -0.01539 -0.01974 -0.02866 -0.02549 -0.16645 27 4ZZ -0.06294 0.00062 -0.22486 0.06591 0.19180 28 4XY -0.15025 -0.02469 0.04542 -0.11437 -0.04496 29 4XZ -0.03775 -0.03451 -0.07082 -0.01864 0.11937 30 4YZ 0.02557 -0.00008 -0.02000 -0.01537 -0.05946 31 3 C 1S -0.02519 0.01466 -0.05079 0.00063 -0.01786 32 2S -0.37471 0.05284 -1.35992 0.30855 -0.07737 33 2PX -0.05369 -0.00869 -0.04884 -0.04027 -0.01668 34 2PY -0.08969 -0.03659 -0.26532 0.08170 0.01844 35 2PZ 0.00638 -0.03265 -0.05696 -0.01845 0.04301 36 3S 0.92598 -0.28951 3.36101 -0.33304 0.42558 37 3PX -0.05907 -0.22964 -0.14465 -0.10542 -0.00026 38 3PY 0.57339 0.21129 1.97273 -0.27980 0.26050 39 3PZ -0.38465 -0.01456 0.07914 -0.27476 -0.01274 40 4XX -0.05126 -0.00696 0.02776 -0.05670 -0.01806 41 4YY 0.01540 0.01971 0.02893 0.02553 -0.16646 42 4ZZ 0.06298 -0.00062 0.22474 -0.06593 0.19179 43 4XY -0.15023 -0.02473 0.04523 -0.11437 0.04494 44 4XZ 0.03767 0.03452 0.07099 0.01857 0.11937 45 4YZ 0.02557 -0.00006 -0.02004 -0.01540 0.05946 46 4 C 1S -0.00592 -0.01127 -0.03357 0.00078 0.00613 47 2S -0.26031 -0.07252 -0.50540 -0.00705 -0.26917 48 2PX 0.02309 -0.02237 0.01188 0.00401 -0.01091 49 2PY 0.00803 0.03008 0.09937 -0.01654 0.04627 50 2PZ 0.08628 0.00350 0.19661 -0.02251 0.13511 51 3S 0.18450 0.25019 -0.15590 0.34825 -0.00060 52 3PX 0.04578 0.14529 0.34449 -0.04149 0.09642 53 3PY -0.07721 -0.15910 0.42992 -0.09075 0.02889 54 3PZ -0.23413 -0.03388 0.35115 -0.25927 0.00331 55 4XX -0.09201 -0.09094 -0.25611 0.02143 0.06744 56 4YY -0.00079 0.04003 0.15250 -0.02365 0.00975 57 4ZZ 0.15100 0.04493 0.15470 0.01758 0.00471 58 4XY 0.06418 -0.00812 0.02022 -0.01089 -0.00516 59 4XZ -0.02374 0.05544 0.14268 -0.05770 -0.03974 60 4YZ -0.08444 0.01279 -0.04078 -0.05353 -0.09439 61 5 H 1S 0.04748 0.08434 0.14952 0.00691 -0.03570 62 2S -0.05829 0.05785 0.00379 -0.04983 -0.00682 63 6 H 1S -0.04755 -0.08435 -0.14943 -0.00691 -0.03566 64 2S 0.05827 -0.05785 -0.00385 0.04983 -0.00685 65 7 C 1S -0.00211 -0.01726 -0.04820 -0.00495 0.03523 66 2S -0.31577 0.27756 -0.86485 0.23724 0.02501 67 2PX -0.08221 0.05403 -0.10800 -0.02433 -0.21282 68 2PY 0.04992 -0.15667 -0.11600 -0.15366 -0.14398 69 2PZ -0.07615 0.03811 -0.18670 -0.02768 -0.07882 70 3S 0.49822 0.67373 3.60487 0.15535 -0.72551 71 3PX -0.00179 0.79739 0.36886 0.77052 -0.38403 72 3PY 0.06817 -0.67783 -1.45895 -0.33671 0.20871 73 3PZ 0.48488 0.09221 1.56799 0.42291 -0.54813 74 4XX 0.04123 0.38382 0.05021 -0.24751 -0.08913 75 4YY -0.08097 0.23534 0.13759 0.23373 0.08969 76 4ZZ 0.10162 -0.66159 -0.03977 -0.00355 0.04288 77 4XY 0.24095 -0.17476 0.00364 -0.43038 0.05006 78 4XZ -0.05378 -0.05153 -0.13022 0.07095 -0.38284 79 4YZ -0.27268 -0.03676 0.05441 0.38541 0.02213 80 8 H 1S -0.06765 0.22022 0.12516 0.21410 0.04131 81 2S 0.04543 0.13796 0.45795 0.20325 -0.21089 82 9 C 1S 0.00210 0.01726 0.04820 0.00496 0.03523 83 2S 0.31560 -0.27763 0.86472 -0.23728 0.02484 84 2PX 0.08219 -0.05406 0.10799 0.02432 -0.21287 85 2PY 0.04989 -0.15669 -0.11601 -0.15368 0.14404 86 2PZ 0.07614 -0.03813 0.18667 0.02766 -0.07888 87 3S -0.49793 -0.67376 -3.60478 -0.15539 -0.72490 88 3PX 0.00174 -0.79733 -0.36900 -0.77051 -0.38389 89 3PY 0.06818 -0.67774 -1.45887 -0.33670 -0.20835 90 3PZ -0.48472 -0.09220 -1.56814 -0.42297 -0.54782 91 4XX -0.04139 -0.38384 -0.05016 0.24754 -0.08914 92 4YY 0.08106 -0.23531 -0.13756 -0.23376 0.08977 93 4ZZ -0.10152 0.66161 0.03974 0.00356 0.04284 94 4XY 0.24097 -0.17475 0.00363 -0.43038 -0.05000 95 4XZ 0.05385 0.05152 0.13009 -0.07102 -0.38288 96 4YZ -0.27266 -0.03686 0.05437 0.38536 -0.02212 97 10 H 1S 0.06757 -0.22017 -0.12513 -0.21406 0.04134 98 2S -0.04539 -0.13795 -0.45802 -0.20330 -0.21076 99 11 H 1S -0.03259 0.07610 0.07990 -0.04842 0.08550 100 2S 0.14738 0.08472 0.41579 -0.09952 0.05670 101 12 H 1S 0.03263 -0.07609 -0.08011 0.04843 0.08552 102 2S -0.14739 -0.08470 -0.41567 0.09956 0.05676 103 13 C 1S 0.03942 0.01906 0.05939 0.02279 0.01115 104 2S 0.22539 0.12048 0.62875 0.30954 0.06235 105 2PX -0.03933 0.02028 -0.08238 0.08458 -0.02796 106 2PY -0.04875 -0.02433 0.01859 -0.03705 0.04633 107 2PZ -0.01624 -0.00563 -0.04559 -0.00686 -0.02314 108 3S -1.61745 -0.64839 -3.58791 -0.85230 -0.27447 109 3PX -0.67884 -0.25549 -0.36157 -0.79627 -0.14047 110 3PY -0.41744 -0.33028 -0.95366 -0.26347 -0.01686 111 3PZ -0.00562 -0.00456 -0.90891 0.27124 -0.08392 112 4XX 0.49436 0.11708 -0.24220 0.31477 -0.01620 113 4YY -0.14915 -0.08600 -0.00039 -0.11118 -0.01314 114 4ZZ -0.33138 -0.01934 0.14412 -0.26079 0.04189 115 4XY 0.18547 -0.02840 -0.21200 0.05972 0.06268 116 4XZ -0.11234 -0.01630 0.02106 -0.13494 -0.05708 117 4YZ -0.37734 -0.05267 -0.18152 -0.13084 0.01925 118 14 H 1S 0.45615 0.09740 0.08269 0.31380 0.00651 119 2S -0.06298 -0.04386 -0.06270 0.05507 -0.01005 120 15 H 1S -0.33632 -0.05020 0.39299 -0.27354 -0.02146 121 2S 0.01503 -0.07695 0.07879 -0.18947 -0.00031 122 16 C 1S -0.03943 -0.01906 -0.05937 -0.02279 0.01116 123 2S -0.22543 -0.12050 -0.62864 -0.30957 0.06247 124 2PX 0.03935 -0.02029 0.08235 -0.08458 -0.02797 125 2PY -0.04874 -0.02433 0.01856 -0.03704 -0.04630 126 2PZ 0.01625 0.00562 0.04555 0.00687 -0.02314 127 3S 1.61765 0.64841 3.58735 0.85240 -0.27507 128 3PX 0.67889 0.25551 0.36128 0.79629 -0.14055 129 3PY -0.41746 -0.33030 -0.95380 -0.26348 0.01711 130 3PZ 0.00564 0.00451 0.90864 -0.27128 -0.08397 131 4XX -0.49434 -0.11705 0.24220 -0.31474 -0.01618 132 4YY 0.14916 0.08600 0.00050 0.11119 -0.01320 133 4ZZ 0.33135 0.01930 -0.14425 0.26075 0.04192 134 4XY 0.18552 -0.02839 -0.21208 0.05976 -0.06266 135 4XZ 0.11247 0.01630 -0.02134 0.13500 -0.05708 136 4YZ -0.37735 -0.05269 -0.18151 -0.13085 -0.01918 137 17 H 1S -0.45615 -0.09740 -0.08264 -0.31380 0.00656 138 2S 0.06297 0.04385 0.06268 -0.05508 -0.01006 139 18 H 1S 0.33634 0.05020 -0.39305 0.27354 -0.02144 140 2S -0.01504 0.07696 -0.07881 0.18948 -0.00030 141 19 O 1S 0.00431 0.00645 0.00306 -0.00866 -0.05992 142 2S -0.05250 0.12602 0.01312 0.09587 -0.88791 143 2PX 0.00544 0.01809 0.02181 -0.00402 -0.02162 144 2PY 0.04877 -0.04544 0.02109 -0.04002 0.08841 145 2PZ 0.00586 -0.07362 0.00269 -0.02448 -0.01891 146 3S -0.14244 -0.46305 -0.69166 -0.28308 2.91866 147 3PX 0.07758 -0.06021 0.31773 0.14793 -0.12653 148 3PY -0.11265 0.20591 -0.01319 0.04838 -1.22952 149 3PZ -0.02311 0.34435 0.10261 0.12663 -0.15627 150 4XX 0.08696 0.43086 -0.12623 -0.24988 -0.20938 151 4YY 0.04331 -0.03487 0.15339 0.01675 0.38888 152 4ZZ -0.11152 -0.33002 0.01612 0.20995 -0.45722 153 4XY 0.01610 -0.01563 0.06773 -0.04717 -0.07638 154 4XZ 0.03091 -0.14810 0.32950 0.17597 0.29691 155 4YZ 0.16190 -0.30278 -0.06310 -0.16870 0.11698 156 20 O 1S -0.00432 -0.00645 -0.00307 0.00866 -0.05992 157 2S 0.05248 -0.12606 -0.01330 -0.09593 -0.88797 158 2PX -0.00548 -0.01809 -0.02181 0.00402 -0.02162 159 2PY 0.04877 -0.04544 0.02107 -0.04004 -0.08840 160 2PZ -0.00584 0.07364 -0.00270 0.02448 -0.01892 161 3S 0.14254 0.46313 0.69222 0.28327 2.91870 162 3PX -0.07735 0.06027 -0.31776 -0.14794 -0.12648 163 3PY -0.11256 0.20596 -0.01295 0.04848 1.22959 164 3PZ 0.02302 -0.34439 -0.10260 -0.12665 -0.15619 165 4XX -0.08704 -0.43087 0.12619 0.24986 -0.20940 166 4YY -0.04334 0.03488 -0.15328 -0.01668 0.38893 167 4ZZ 0.11159 0.33002 -0.01624 -0.21003 -0.45724 168 4XY 0.01629 -0.01557 0.06776 -0.04718 0.07637 169 4XZ -0.03089 0.14812 -0.32946 -0.17594 0.29702 170 4YZ 0.16165 -0.30286 -0.06310 -0.16870 -0.11691 171 21 C 1S 0.00001 0.00000 0.00001 0.00000 0.06993 172 2S -0.00001 0.00000 -0.00006 -0.00002 -0.52142 173 2PX 0.00003 0.00001 0.00006 0.00002 0.55433 174 2PY -0.03669 -0.03960 -0.07815 -0.03367 0.00003 175 2PZ 0.00001 0.00000 0.00003 0.00001 0.23180 176 3S -0.00019 -0.00008 -0.00019 -0.00006 -2.02852 177 3PX 0.00002 0.00001 0.00008 0.00003 0.79006 178 3PY -0.01460 -0.01456 -0.18203 -0.15531 0.00003 179 3PZ 0.00005 0.00002 -0.00004 0.00000 0.12658 180 4XX 0.00015 0.00004 -0.00006 -0.00003 -0.23340 181 4YY -0.00005 -0.00002 0.00002 0.00003 0.04859 182 4ZZ -0.00010 -0.00002 0.00005 0.00000 0.36117 183 4XY -0.08027 0.03107 0.23878 0.26932 -0.00004 184 4XZ -0.00019 -0.00005 -0.00002 -0.00001 -0.43930 185 4YZ 0.14739 -0.03218 -0.17265 -0.22908 0.00000 186 22 H 1S -0.00010 -0.00002 0.00001 0.00000 -0.05129 187 2S 0.00007 0.00003 -0.00001 0.00000 0.09248 188 23 H 1S 0.00011 0.00003 0.00000 0.00000 0.09865 189 2S -0.00004 -0.00001 0.00005 0.00001 0.16893 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64874 2.67413 2.69191 2.70152 1 1 C 1S 0.03416 0.09823 0.01674 -0.02485 -0.03178 2 2S 0.01183 0.30060 0.03264 0.09101 0.02880 3 2PX 0.05891 0.02228 0.02891 -0.07516 -0.00745 4 2PY -0.28016 0.22323 -0.07161 0.04764 -0.26004 5 2PZ 0.31082 0.14276 0.04407 -0.24034 0.02428 6 3S -0.97822 -5.02777 -0.68575 1.02088 0.61894 7 3PX 0.11737 0.58152 0.31120 -0.10571 0.14332 8 3PY -0.03651 1.51045 -0.19769 0.40686 -0.46462 9 3PZ 0.54212 1.79928 0.53078 -0.46987 0.13062 10 4XX 0.27205 0.60340 0.01118 -0.11518 -0.16665 11 4YY -0.12357 -0.52890 0.12849 -0.21171 0.48023 12 4ZZ -0.17621 -0.09109 -0.07265 0.44490 -0.32376 13 4XY 0.06305 -0.11796 0.26700 -0.07476 -0.30680 14 4XZ 0.01311 -0.27534 -0.31285 0.26520 0.09532 15 4YZ 0.38469 -0.21217 0.24052 -0.16980 -0.00801 16 2 C 1S -0.05413 -0.05193 -0.02389 0.00079 -0.03844 17 2S 0.04556 -0.62914 -0.08552 -0.04808 -0.13425 18 2PX 0.00929 0.04059 0.03455 -0.13810 -0.04854 19 2PY -0.15265 0.03798 -0.05987 0.07921 -0.04819 20 2PZ 0.18913 0.17888 0.15329 -0.29826 -0.10054 21 3S 1.38356 3.38465 1.14362 -0.30745 0.97051 22 3PX -0.05254 -0.08692 -0.27463 -0.47239 -0.25853 23 3PY -0.60178 -1.77699 -0.46346 0.09693 -0.30564 24 3PZ 0.30103 0.49039 0.16023 -0.94198 -0.14649 25 4XX -0.18387 -0.23219 -0.17967 0.30639 0.17233 26 4YY -0.40604 0.20142 0.06934 -0.24832 -0.04792 27 4ZZ 0.51745 0.11909 0.19365 -0.12391 -0.13608 28 4XY -0.06506 0.01235 0.20376 0.24679 0.02781 29 4XZ 0.49752 0.14823 -0.13568 0.23656 0.36052 30 4YZ -0.21681 -0.23649 -0.02103 0.64360 0.00363 31 3 C 1S -0.05412 0.05195 0.02388 0.00077 0.03843 32 2S 0.04568 0.62915 0.08553 -0.04815 0.13426 33 2PX 0.00929 -0.04059 -0.03460 -0.13809 0.04853 34 2PY 0.15267 0.03794 -0.05986 -0.07917 -0.04818 35 2PZ 0.18910 -0.17896 -0.15335 -0.29821 0.10053 36 3S 1.38284 -3.38526 -1.14337 -0.30685 -0.97037 37 3PX -0.05250 0.08674 0.27436 -0.47246 0.25838 38 3PY 0.60134 -1.77731 -0.46335 -0.09663 -0.30557 39 3PZ 0.30087 -0.49054 -0.16044 -0.94188 0.14646 40 4XX -0.18382 0.23228 0.17974 0.30627 -0.17231 41 4YY -0.40609 -0.20134 -0.06961 -0.24825 0.04786 42 4ZZ 0.51747 -0.11925 -0.19351 -0.12383 0.13609 43 4XY 0.06498 0.01227 0.20364 -0.24691 0.02779 44 4XZ 0.49742 -0.14842 0.13590 0.23649 -0.36044 45 4YZ 0.21668 -0.23658 -0.02119 -0.64360 0.00364 46 4 C 1S 0.03413 -0.09824 -0.01674 -0.02484 0.03178 47 2S 0.01166 -0.30061 -0.03264 0.09100 -0.02879 48 2PX 0.05894 -0.02227 -0.02892 -0.07516 0.00742 49 2PY 0.28028 0.22313 -0.07154 -0.04759 -0.26003 50 2PZ 0.31080 -0.14287 -0.04405 -0.24030 -0.02429 51 3S -0.97634 5.02822 0.68584 1.02049 -0.61898 52 3PX 0.11726 -0.58144 -0.31122 -0.10562 -0.14335 53 3PY 0.03722 1.51051 -0.19777 -0.40677 -0.46464 54 3PZ 0.54155 -1.79950 -0.53082 -0.46962 -0.13060 55 4XX 0.27178 -0.60351 -0.01109 -0.11512 0.16660 56 4YY -0.12328 0.52895 -0.12865 -0.21167 -0.48019 57 4ZZ -0.17619 0.09117 0.07277 0.44483 0.32378 58 4XY -0.06325 -0.11780 0.26698 0.07472 -0.30688 59 4XZ 0.01304 0.27535 0.31296 0.26512 -0.09531 60 4YZ -0.38481 -0.21206 0.24042 0.16968 -0.00803 61 5 H 1S -0.10213 0.23670 -0.04230 -0.12053 0.05010 62 2S -0.06389 -0.54340 -0.05478 0.11280 -0.04466 63 6 H 1S -0.10222 -0.23668 0.04223 -0.12052 -0.05011 64 2S -0.06369 0.54344 0.05481 0.11276 0.04465 65 7 C 1S -0.00057 0.02801 0.03238 -0.00367 0.03664 66 2S -0.09773 0.06957 -0.02612 0.00386 0.13761 67 2PX 0.07304 0.06511 -0.05219 0.04975 0.04108 68 2PY 0.01532 0.16753 0.13825 0.02809 0.24575 69 2PZ -0.02384 0.00983 -0.04916 0.04012 0.03656 70 3S 0.17694 -0.88793 -1.13244 0.11579 -1.35661 71 3PX 0.05863 0.31577 -0.02486 0.06626 0.21488 72 3PY -0.01187 0.39848 0.47809 0.00532 0.74078 73 3PZ 0.14037 0.01789 -0.06072 0.04152 -0.13391 74 4XX 0.00105 0.15799 0.14295 0.01811 0.28342 75 4YY 0.00524 -0.30336 -0.26165 -0.00717 -0.47777 76 4ZZ 0.04349 0.14347 0.14220 0.01139 0.14487 77 4XY -0.04986 0.00764 -0.01439 0.04384 -0.04211 78 4XZ 0.12472 0.13188 -0.07356 0.05764 0.03476 79 4YZ -0.03506 0.07092 0.13434 0.03421 0.16961 80 8 H 1S -0.07155 0.06440 0.11101 0.00684 0.13244 81 2S 0.09429 0.03088 -0.02661 -0.02251 -0.14490 82 9 C 1S -0.00056 -0.02801 -0.03238 -0.00365 -0.03664 83 2S -0.09762 -0.06954 0.02610 0.00389 -0.13766 84 2PX 0.07303 -0.06513 0.05221 0.04971 -0.04107 85 2PY -0.01539 0.16755 0.13824 -0.02819 0.24574 86 2PZ -0.02381 -0.00982 0.04918 0.04009 -0.03655 87 3S 0.17639 0.88788 1.13252 0.11483 1.35670 88 3PX 0.05855 -0.31581 0.02487 0.06621 -0.21491 89 3PY 0.01161 0.39841 0.47807 -0.00572 0.74075 90 3PZ 0.14016 -0.01791 0.06081 0.04136 0.13400 91 4XX 0.00114 -0.15800 -0.14296 0.01822 -0.28341 92 4YY 0.00511 0.30333 0.26164 -0.00735 0.47775 93 4ZZ 0.04351 -0.14346 -0.14216 0.01145 -0.14485 94 4XY 0.04982 0.00764 -0.01440 -0.04383 -0.04212 95 4XZ 0.12471 -0.13193 0.07358 0.05758 -0.03475 96 4YZ 0.03505 0.07096 0.13437 -0.03430 0.16968 97 10 H 1S -0.07154 -0.06440 -0.11104 0.00692 -0.13247 98 2S 0.09419 -0.03092 0.02663 -0.02257 0.14490 99 11 H 1S 0.21214 0.07817 0.05460 0.12657 -0.00990 100 2S 0.01091 -0.32956 -0.18031 -0.07051 -0.05793 101 12 H 1S 0.21214 -0.07821 -0.05447 0.12659 0.00993 102 2S 0.01097 0.32950 0.18028 -0.07058 0.05793 103 13 C 1S 0.02389 -0.03327 0.04118 0.03996 -0.00896 104 2S -0.03242 -0.11057 -0.09431 -0.08823 0.10485 105 2PX -0.09881 0.07557 0.02221 -0.13930 0.11311 106 2PY 0.10502 0.03632 -0.20038 0.05922 -0.08078 107 2PZ -0.10329 0.06906 0.00113 -0.13514 0.07847 108 3S -0.42181 1.90177 -0.33807 -0.74420 0.19203 109 3PX -0.21709 0.22264 0.09211 -0.26654 0.00247 110 3PY -0.01054 0.55294 -0.58803 0.23408 -0.51681 111 3PZ -0.14162 0.36560 0.32584 -0.26559 0.41885 112 4XX -0.03601 0.00314 0.40773 -0.05009 0.02414 113 4YY -0.03365 0.12029 -0.64053 0.13758 -0.21810 114 4ZZ 0.14030 -0.16692 0.38162 -0.00650 0.12912 115 4XY 0.17689 0.07103 0.09534 0.16365 -0.20604 116 4XZ -0.16106 -0.00147 0.01972 -0.31308 0.22961 117 4YZ 0.12556 0.05694 0.16667 0.19243 -0.27281 118 14 H 1S -0.06008 -0.00902 -0.10634 -0.05580 0.09905 119 2S 0.05514 -0.06567 0.07645 -0.01119 -0.02803 120 15 H 1S -0.04858 -0.11853 -0.13750 -0.01475 0.01268 121 2S -0.02621 -0.00984 0.01619 0.00722 -0.16677 122 16 C 1S 0.02391 0.03326 -0.04115 0.03997 0.00896 123 2S -0.03246 0.11057 0.09426 -0.08822 -0.10486 124 2PX -0.09884 -0.07554 -0.02230 -0.13930 -0.11315 125 2PY -0.10494 0.03637 -0.20043 -0.05913 -0.08079 126 2PZ -0.10332 -0.06903 -0.00122 -0.13512 -0.07849 127 3S -0.42233 -1.90158 0.33769 -0.74434 -0.19217 128 3PX -0.21713 -0.22254 -0.09231 -0.26655 -0.00259 129 3PY 0.01086 0.55295 -0.58809 -0.23381 -0.51681 130 3PZ -0.14162 -0.36546 -0.32601 -0.26548 -0.41893 131 4XX -0.03600 -0.00314 -0.40775 -0.05004 -0.02419 132 4YY -0.03380 -0.12030 0.64055 0.13740 0.21817 133 4ZZ 0.14050 0.16689 -0.38157 -0.00632 -0.12912 134 4XY -0.17691 0.07107 0.09532 -0.16365 -0.20607 135 4XZ -0.16105 0.00154 -0.01985 -0.31309 -0.22971 136 4YZ -0.12556 0.05695 0.16663 -0.19244 -0.27280 137 17 H 1S -0.06013 0.00902 0.10630 -0.05585 -0.09905 138 2S 0.05516 0.06568 -0.07644 -0.01118 0.02803 139 18 H 1S -0.04857 0.11854 0.13748 -0.01478 -0.01270 140 2S -0.02622 0.00984 -0.01619 0.00722 0.16676 141 19 O 1S 0.01343 0.02872 0.00077 0.00859 0.01841 142 2S 0.22245 0.12041 -0.13253 0.02278 0.17864 143 2PX 0.00283 0.04675 0.03851 0.01589 0.03129 144 2PY -0.02111 0.02674 0.01905 -0.00301 0.01287 145 2PZ -0.00243 -0.00460 0.01575 0.00280 0.01092 146 3S -0.73478 -0.60894 0.29403 -0.16308 -0.56015 147 3PX 0.03782 -0.14282 -0.14031 0.05260 -0.18028 148 3PY 0.31305 0.21030 -0.11297 0.03587 0.24505 149 3PZ 0.03282 0.08069 -0.06897 0.06910 0.02534 150 4XX 0.07713 0.03772 0.00158 -0.03445 0.04860 151 4YY -0.15844 -0.09907 0.00943 0.07959 -0.15065 152 4ZZ 0.14241 0.17442 -0.00744 -0.00104 0.11924 153 4XY 0.00326 0.10304 0.03274 -0.04739 0.12656 154 4XZ -0.02787 -0.10519 0.07224 -0.08322 -0.09629 155 4YZ -0.02024 -0.05600 -0.00449 -0.02038 -0.04132 156 20 O 1S 0.01344 -0.02873 -0.00077 0.00859 -0.01841 157 2S 0.22245 -0.12046 0.13256 0.02268 -0.17859 158 2PX 0.00284 -0.04676 -0.03850 0.01591 -0.03129 159 2PY 0.02111 0.02673 0.01906 0.00300 0.01288 160 2PZ -0.00241 0.00459 -0.01575 0.00281 -0.01092 161 3S -0.73472 0.60913 -0.29416 -0.16282 0.56001 162 3PX 0.03773 0.14283 0.14034 0.05249 0.18031 163 3PY -0.31308 0.21039 -0.11302 -0.03577 0.24499 164 3PZ 0.03276 -0.08069 0.06900 0.06905 -0.02530 165 4XX 0.07717 -0.03772 -0.00156 -0.03444 -0.04857 166 4YY -0.15848 0.09910 -0.00944 0.07959 0.15062 167 4ZZ 0.14239 -0.17446 0.00746 -0.00105 -0.11923 168 4XY -0.00327 0.10305 0.03278 0.04736 0.12656 169 4XZ -0.02792 0.10522 -0.07226 -0.08317 0.09629 170 4YZ 0.02021 -0.05599 -0.00449 0.02040 -0.04131 171 21 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 172 2S 0.09362 -0.00003 0.00001 0.00620 0.00001 173 2PX -0.13573 0.00003 -0.00001 0.00717 -0.00001 174 2PY -0.00002 0.20432 -0.03168 0.00001 0.25239 175 2PZ -0.06343 0.00001 0.00000 0.00813 0.00000 176 3S 0.55686 -0.00006 0.00002 0.01193 0.00004 177 3PX -0.27120 0.00001 -0.00001 0.04997 -0.00002 178 3PY -0.00003 0.27731 0.03400 -0.00001 0.31157 179 3PZ -0.05905 0.00002 -0.00001 -0.00059 -0.00001 180 4XX 0.13480 0.00000 0.00002 -0.04557 0.00002 181 4YY -0.07096 0.00000 -0.00001 0.02725 0.00000 182 4ZZ -0.08712 0.00001 -0.00001 -0.00995 -0.00002 183 4XY 0.00003 -0.24087 0.02569 -0.00001 -0.30101 184 4XZ 0.13235 -0.00002 0.00000 -0.02868 0.00000 185 4YZ -0.00001 -0.18611 -0.04126 0.00002 -0.17875 186 22 H 1S -0.00398 0.00000 -0.00001 0.00060 -0.00001 187 2S 0.00094 0.00001 0.00000 -0.03054 0.00000 188 23 H 1S -0.02427 0.00000 0.00000 0.00771 0.00000 189 2S -0.03190 0.00001 0.00000 -0.01808 0.00000 171 172 173 174 175 V V V V V Eigenvalues -- 2.75477 2.76758 2.80345 2.88869 2.89676 1 1 C 1S -0.04009 -0.00682 0.00407 0.00282 -0.00578 2 2S -0.23154 -0.07701 0.23611 -0.02887 0.00807 3 2PX -0.01060 -0.01544 0.00220 0.01023 0.00755 4 2PY 0.10300 0.04744 -0.00634 -0.06861 0.00454 5 2PZ -0.13177 -0.04094 -0.08860 0.06096 -0.01931 6 3S 2.98577 0.29084 0.54904 -0.35844 0.15301 7 3PX -0.51826 -0.01613 -0.20607 0.09566 -0.01424 8 3PY -0.56394 0.02862 0.05733 -0.11441 0.07297 9 3PZ -1.49682 -0.16203 -0.28928 0.30984 -0.06304 10 4XX -0.19133 -0.03657 -0.04928 0.01633 -0.01638 11 4YY -0.14190 0.00685 0.04345 0.10197 -0.02368 12 4ZZ 0.31686 0.07768 -0.04165 -0.10144 0.03002 13 4XY 0.17768 -0.01892 0.14247 -0.00253 -0.00836 14 4XZ 0.08873 0.00775 -0.02216 -0.02961 -0.00272 15 4YZ 0.04736 -0.05940 0.03042 0.04499 -0.02826 16 2 C 1S 0.06142 -0.00202 0.03631 -0.00857 -0.00697 17 2S 0.71488 -0.02037 0.69343 -0.23850 -0.03850 18 2PX 0.09116 -0.01408 0.01621 0.00756 -0.00012 19 2PY 0.00832 0.02065 -0.09560 0.01193 0.01432 20 2PZ -0.07777 -0.05718 0.03395 0.06631 -0.02090 21 3S -3.71201 -0.05077 -1.82148 0.73256 0.16740 22 3PX 0.30045 -0.05147 -0.25776 0.09325 -0.08915 23 3PY 1.68665 0.05961 0.93183 -0.35438 -0.08100 24 3PZ -0.04735 -0.21166 -0.13360 0.13938 -0.23520 25 4XX 0.04672 0.05623 -0.13149 0.00857 0.02635 26 4YY -0.18332 -0.01409 -0.00448 0.03833 -0.02698 27 4ZZ -0.07064 -0.06621 -0.01636 0.06541 -0.01401 28 4XY -0.15333 0.04120 0.13476 -0.04453 0.03971 29 4XZ -0.37431 -0.02748 -0.04921 0.01284 0.01007 30 4YZ 0.12640 0.08843 0.02986 -0.09296 0.06204 31 3 C 1S -0.06143 -0.00198 -0.03631 0.00856 -0.00697 32 2S -0.71486 -0.01997 -0.69341 0.23849 -0.03860 33 2PX -0.09116 -0.01404 -0.01624 -0.00755 -0.00013 34 2PY 0.00834 -0.02064 -0.09558 0.01192 -0.01434 35 2PZ 0.07774 -0.05722 -0.03390 -0.06632 -0.02090 36 3S 3.71213 -0.05282 1.82147 -0.73255 0.16755 37 3PX -0.30036 -0.05132 0.25784 -0.09331 -0.08907 38 3PY 1.68678 -0.06056 0.93183 -0.35436 0.08106 39 3PZ 0.04723 -0.21167 0.13369 -0.13950 -0.23518 40 4XX -0.04679 0.05623 0.13144 -0.00856 0.02637 41 4YY 0.18336 -0.01417 0.00449 -0.03836 -0.02699 42 4ZZ 0.07065 -0.06623 0.01641 -0.06542 -0.01400 43 4XY -0.15334 -0.04112 0.13477 -0.04455 -0.03969 44 4XZ 0.37440 -0.02770 0.04923 -0.01287 0.01005 45 4YZ 0.12630 -0.08851 0.02991 -0.09300 -0.06205 46 4 C 1S 0.04009 -0.00683 -0.00407 -0.00283 -0.00578 47 2S 0.23156 -0.07711 -0.23611 0.02886 0.00802 48 2PX 0.01061 -0.01545 -0.00220 -0.01023 0.00754 49 2PY 0.10301 -0.04751 -0.00632 -0.06862 -0.00455 50 2PZ 0.13176 -0.04102 0.08863 -0.06098 -0.01930 51 3S -2.98573 0.29231 -0.54917 0.35857 0.15303 52 3PX 0.51823 -0.01643 0.20610 -0.09568 -0.01424 53 3PY -0.56406 -0.02836 0.05732 -0.11444 -0.07291 54 3PZ 1.49680 -0.16281 0.28936 -0.30989 -0.06302 55 4XX 0.19135 -0.03665 0.04933 -0.01635 -0.01637 56 4YY 0.14183 0.00674 -0.04346 -0.10198 -0.02369 57 4ZZ -0.31684 0.07785 0.04160 0.10147 0.03004 58 4XY 0.17768 0.01882 0.14245 -0.00254 0.00837 59 4XZ -0.08874 0.00781 0.02216 0.02962 -0.00269 60 4YZ 0.04736 0.05938 0.03038 0.04501 0.02825 61 5 H 1S -0.10429 0.00502 -0.00491 0.00118 -0.00084 62 2S 0.36887 0.02749 0.07087 -0.05303 0.00964 63 6 H 1S 0.10429 0.00497 0.00491 -0.00118 -0.00085 64 2S -0.36887 0.02769 -0.07089 0.05304 0.00965 65 7 C 1S 0.01738 0.02571 -0.10054 0.00376 0.02890 66 2S -0.00443 -0.06326 -0.63346 0.20430 -0.20215 67 2PX -0.02899 -0.22950 0.24532 -0.13284 -0.32589 68 2PY 0.27666 -0.17647 -0.24857 -0.23394 -0.09470 69 2PZ 0.02596 -0.18636 0.01820 -0.07568 -0.23184 70 3S -0.62628 -0.64786 5.68983 -0.65362 -0.96134 71 3PX 0.14721 -0.23331 0.84051 -0.12319 -0.41099 72 3PY 0.65964 -0.15168 -2.19803 0.18101 -0.30231 73 3PZ 0.16905 -0.24511 1.97474 -0.39380 -0.33835 74 4XX 0.38260 0.02178 -0.14739 -0.16412 -0.23943 75 4YY -0.60753 -0.04185 0.44185 0.44576 0.21202 76 4ZZ 0.10283 0.01670 -0.14852 -0.30427 -0.04862 77 4XY -0.04851 -0.21666 -0.03099 0.44357 -0.14570 78 4XZ -0.09811 -0.22497 0.35905 -0.19046 -0.38405 79 4YZ 0.21451 -0.23322 -0.20334 0.54168 -0.09557 80 8 H 1S 0.19033 -0.04272 -0.15231 0.32095 0.04696 81 2S -0.17942 0.04743 0.67136 -0.26514 0.01375 82 9 C 1S -0.01736 0.02571 0.10054 -0.00374 0.02890 83 2S 0.00430 -0.06332 0.63338 -0.20436 -0.20207 84 2PX 0.02883 -0.22952 -0.24530 0.13273 -0.32596 85 2PY 0.27674 0.17632 -0.24855 -0.23391 0.09477 86 2PZ -0.02606 -0.18635 -0.01824 0.07558 -0.23188 87 3S 0.62600 -0.64796 -5.68963 0.65322 -0.96185 88 3PX -0.14736 -0.23309 -0.84046 0.12305 -0.41102 89 3PY 0.65980 0.15139 -2.19797 0.18113 0.30215 90 3PZ -0.16906 -0.24483 -1.97487 0.39369 -0.33854 91 4XX -0.38258 0.02206 0.14746 0.16401 -0.23945 92 4YY 0.60751 -0.04225 -0.44186 -0.44573 0.21208 93 4ZZ -0.10280 0.01674 0.14848 0.30434 -0.04872 94 4XY -0.04841 0.21667 -0.03091 0.44364 0.14559 95 4XZ 0.09799 -0.22499 -0.35906 0.19036 -0.38413 96 4YZ 0.21473 0.23309 -0.20341 0.54167 0.09537 97 10 H 1S -0.19037 -0.04257 0.15232 -0.32095 0.04710 98 2S 0.17949 0.04738 -0.67141 0.26518 0.01364 99 11 H 1S -0.12091 -0.01520 0.00922 0.01746 0.00369 100 2S 0.40315 -0.00168 0.13130 -0.08974 0.03045 101 12 H 1S 0.12090 -0.01527 -0.00922 -0.01745 0.00369 102 2S -0.40312 -0.00144 -0.13129 0.08975 0.03046 103 13 C 1S 0.04108 0.00379 0.02652 -0.00786 0.00898 104 2S 0.30569 0.06469 0.18184 -0.03294 0.08221 105 2PX -0.09184 0.00984 -0.04023 0.02267 0.00198 106 2PY 0.10026 0.00969 -0.03298 0.01453 0.02569 107 2PZ -0.12909 -0.00318 -0.02935 0.00378 -0.01685 108 3S -2.30976 -0.15545 -1.41847 0.41488 -0.29713 109 3PX -0.86220 -0.11172 -0.16077 -0.05293 -0.17927 110 3PY -0.06828 0.03095 -0.48411 0.12862 0.02546 111 3PZ -0.59058 -0.04359 -0.19849 0.06228 -0.06541 112 4XX -0.10756 -0.00542 0.06036 -0.00158 -0.02325 113 4YY 0.28578 0.01123 -0.13277 0.03259 0.01676 114 4ZZ -0.18442 -0.02997 0.05837 -0.04679 -0.00442 115 4XY 0.05989 0.02086 0.00152 0.00807 0.02346 116 4XZ -0.23444 -0.03196 0.01067 -0.03180 -0.03962 117 4YZ 0.06917 0.00250 -0.01765 0.01267 0.00450 118 14 H 1S 0.15925 0.03396 0.04612 0.00624 0.03493 119 2S 0.02302 -0.04116 0.01941 -0.03654 -0.02679 120 15 H 1S 0.04771 -0.00821 0.04932 -0.04263 -0.00121 121 2S -0.04724 -0.02368 0.06044 -0.05315 -0.03995 122 16 C 1S -0.04107 0.00381 -0.02652 0.00787 0.00898 123 2S -0.30566 0.06489 -0.18181 0.03295 0.08222 124 2PX 0.09184 0.00979 0.04024 -0.02267 0.00199 125 2PY 0.10023 -0.00974 -0.03299 0.01452 -0.02570 126 2PZ 0.12908 -0.00325 0.02935 -0.00378 -0.01685 127 3S 2.30956 -0.15687 1.41849 -0.41497 -0.29709 128 3PX 0.86212 -0.11224 0.16075 0.05287 -0.17932 129 3PY -0.06838 -0.03085 -0.48412 0.12861 -0.02547 130 3PZ 0.59043 -0.04390 0.19846 -0.06230 -0.06539 131 4XX 0.10761 -0.00546 -0.06037 0.00158 -0.02326 132 4YY -0.28577 0.01137 0.13275 -0.03259 0.01678 133 4ZZ 0.18437 -0.03008 -0.05837 0.04679 -0.00444 134 4XY 0.05981 -0.02090 0.00154 0.00806 -0.02346 135 4XZ 0.23440 -0.03209 -0.01066 0.03179 -0.03963 136 4YZ 0.06909 -0.00254 -0.01762 0.01266 -0.00450 137 17 H 1S -0.15923 0.03407 -0.04612 -0.00623 0.03494 138 2S -0.02308 -0.04114 -0.01940 0.03653 -0.02680 139 18 H 1S -0.04773 -0.00819 -0.04932 0.04264 -0.00122 140 2S 0.04723 -0.02371 -0.06044 0.05314 -0.03997 141 19 O 1S 0.01465 -0.04986 0.04007 0.02617 0.00109 142 2S 0.26056 -0.36237 0.94376 -0.06571 -0.02144 143 2PX 0.01768 0.00625 -0.05331 0.03049 0.04153 144 2PY 0.02368 -0.07158 -0.04092 0.03659 -0.04496 145 2PZ 0.01769 -0.00744 -0.00702 0.02099 0.02911 146 3S -0.82313 1.47273 -3.20319 -0.03533 0.05329 147 3PX -0.14461 -0.21224 0.49523 -0.33390 -1.16826 148 3PY 0.28278 -0.22332 1.09311 -0.06621 0.40326 149 3PZ -0.00202 -0.21686 0.27016 -0.14407 -0.74046 150 4XX 0.04792 0.43934 -0.08280 0.00745 0.12992 151 4YY -0.17880 -0.49101 -0.28938 0.16266 -0.29262 152 4ZZ 0.09560 -0.15922 0.39873 0.01210 0.23152 153 4XY 0.21363 -0.17164 0.17581 0.45725 0.72867 154 4XZ -0.04503 0.50863 -0.22181 -0.15595 0.27771 155 4YZ -0.02079 -0.04616 0.02959 0.26818 0.42496 156 20 O 1S -0.01467 -0.04984 -0.04007 -0.02617 0.00110 157 2S -0.26068 -0.36213 -0.94374 0.06569 -0.02148 158 2PX -0.01767 0.00627 0.05331 -0.03048 0.04153 159 2PY 0.02374 0.07156 -0.04091 0.03661 0.04495 160 2PZ -0.01769 -0.00743 0.00701 -0.02098 0.02912 161 3S 0.82370 1.47192 3.20315 0.03540 0.05338 162 3PX 0.14446 -0.21234 -0.49519 0.33352 -1.16841 163 3PY 0.28274 0.22306 1.09310 -0.06635 -0.40316 164 3PZ 0.00187 -0.21683 -0.27006 0.14380 -0.74057 165 4XX -0.04761 0.43938 0.08283 -0.00740 0.12991 166 4YY 0.17843 -0.49115 0.28933 -0.16282 -0.29252 167 4ZZ -0.09564 -0.15912 -0.39872 -0.01198 0.23148 168 4XY 0.21369 0.17142 0.17585 0.45702 -0.72885 169 4XZ 0.04535 0.50860 0.22185 0.15610 0.27763 170 4YZ -0.02077 0.04614 0.02966 0.26805 -0.42509 171 21 C 1S 0.00000 0.02963 0.00000 -0.00001 -0.07565 172 2S 0.00003 -0.04880 0.00000 0.00004 0.24776 173 2PX -0.00001 0.10818 0.00000 -0.00006 -0.41027 174 2PY 0.32329 -0.00014 0.68817 0.28783 -0.00004 175 2PZ 0.00001 0.03156 0.00002 -0.00002 -0.13355 176 3S -0.00010 -0.80444 0.00001 0.00032 2.09087 177 3PX -0.00004 0.01692 0.00000 -0.00008 -0.48083 178 3PY 0.36169 -0.00015 0.41793 0.31164 -0.00005 179 3PZ 0.00000 -0.00428 -0.00004 0.00000 -0.13870 180 4XX 0.00017 0.49023 0.00002 -0.00002 -0.14630 181 4YY -0.00021 -0.73191 -0.00004 0.00008 0.57309 182 4ZZ 0.00004 0.30945 0.00000 -0.00007 -0.45027 183 4XY -0.37872 0.00015 -0.64664 -0.27625 0.00004 184 4XZ 0.00002 0.07890 -0.00001 0.00000 0.03926 185 4YZ -0.21386 0.00005 -0.24202 0.02149 0.00004 186 22 H 1S -0.00004 -0.09587 -0.00001 -0.00001 -0.05687 187 2S 0.00005 0.19044 -0.00001 -0.00001 -0.12891 188 23 H 1S -0.00002 -0.06418 0.00000 0.00000 0.01024 189 2S 0.00004 0.18124 0.00003 -0.00003 -0.17268 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01186 4.12432 1 1 C 1S -0.00195 -0.03545 0.04249 0.01060 -0.02445 2 2S 0.01620 0.24355 0.02644 -0.10548 0.29922 3 2PX -0.06395 -0.00054 0.00423 0.01506 0.03560 4 2PY 0.40658 -0.03707 0.05013 0.00437 0.02139 5 2PZ -0.24604 -0.10813 0.05049 0.02214 0.05306 6 3S 0.21726 1.38548 -1.17616 -0.05911 -0.98134 7 3PX -0.16119 -0.34371 0.13384 0.01879 0.10285 8 3PY 1.38271 -0.31123 0.32664 -0.00331 0.27395 9 3PZ -0.97339 -0.63015 0.45365 0.03586 0.48314 10 4XX 0.00474 -0.24463 0.22837 0.06159 -0.06873 11 4YY -0.64542 0.23489 -0.28346 0.04533 -0.22535 12 4ZZ 0.62294 -0.15395 0.09400 0.01963 -0.19195 13 4XY -0.13858 -0.05693 0.14535 -0.01291 0.00190 14 4XZ 0.18790 -0.05263 0.07174 -0.02766 -0.03250 15 4YZ -0.36675 -0.47017 0.54589 0.00452 0.02981 16 2 C 1S 0.00653 0.05214 -0.02009 0.02128 0.00029 17 2S -0.09691 0.35701 0.32857 -0.35009 -0.48755 18 2PX -0.12175 0.00974 0.02296 0.00070 -0.00826 19 2PY 0.12837 0.00595 -0.09202 0.01532 0.00346 20 2PZ -0.31020 -0.10856 0.17197 0.01097 0.03412 21 3S -0.71206 -2.19386 0.31318 0.34435 1.33316 22 3PX -0.58022 0.09663 -0.21532 -0.02619 0.03070 23 3PY 0.20482 1.00317 -0.07214 -0.22752 -0.79765 24 3PZ -1.32172 0.06934 0.12062 -0.14607 -0.02974 25 4XX 0.20200 -0.04300 -0.10825 0.15653 0.15439 26 4YY -0.06415 0.29910 -0.37341 0.12156 0.12477 27 4ZZ -0.21664 -0.32917 0.32807 0.15165 0.17942 28 4XY 0.24065 0.02023 0.00164 0.00231 -0.00903 29 4XZ 0.06497 -0.27472 0.27250 0.01694 0.08268 30 4YZ 0.56787 -0.01053 -0.00970 0.02036 -0.01425 31 3 C 1S -0.00653 -0.05214 0.02010 0.02128 -0.00058 32 2S 0.09690 -0.35703 -0.32859 -0.35012 0.48930 33 2PX 0.12177 -0.00975 -0.02299 0.00069 0.00822 34 2PY 0.12836 0.00597 -0.09202 -0.01532 0.00357 35 2PZ 0.31020 0.10858 -0.17197 0.01097 -0.03401 36 3S 0.71212 2.19391 -0.31328 0.34433 -1.33237 37 3PX 0.58024 -0.09652 0.21529 -0.02614 -0.03084 38 3PY 0.20475 1.00321 -0.07220 0.22751 -0.79761 39 3PZ 1.32173 -0.06932 -0.12059 -0.14602 0.02959 40 4XX -0.20194 0.04296 0.10825 0.15655 -0.15537 41 4YY 0.06412 -0.29909 0.37344 0.12158 -0.12592 42 4ZZ 0.21661 0.32922 -0.32808 0.15167 -0.18029 43 4XY 0.24068 0.02020 0.00168 -0.00231 -0.00912 44 4XZ -0.06492 0.27475 -0.27252 0.01694 -0.08252 45 4YZ 0.56789 -0.01056 -0.00967 -0.02035 -0.01425 46 4 C 1S 0.00194 0.03546 -0.04249 0.01061 0.02400 47 2S -0.01621 -0.24354 -0.02641 -0.10549 -0.29614 48 2PX 0.06401 0.00054 -0.00423 0.01506 -0.03564 49 2PY 0.40656 -0.03705 0.05012 -0.00437 0.02151 50 2PZ 0.24605 0.10814 -0.05050 0.02215 -0.05309 51 3S -0.21729 -1.38558 1.17616 -0.05919 0.98228 52 3PX 0.16135 0.34369 -0.13382 0.01879 -0.10270 53 3PY 1.38271 -0.31128 0.32667 0.00331 0.27384 54 3PZ 0.97340 0.63020 -0.45364 0.03589 -0.48296 55 4XX -0.00478 0.24463 -0.22836 0.06161 0.06699 56 4YY 0.64547 -0.23488 0.28342 0.04533 0.22370 57 4ZZ -0.62295 0.15393 -0.09400 0.01964 0.19017 58 4XY -0.13850 -0.05700 0.14542 0.01290 0.00193 59 4XZ -0.18796 0.05258 -0.07166 -0.02766 0.03248 60 4YZ -0.36669 -0.47021 0.54591 -0.00452 0.02982 61 5 H 1S -0.00507 0.21479 -0.21438 0.00762 0.02697 62 2S 0.02162 0.06655 0.00720 -0.00076 -0.14060 63 6 H 1S 0.00508 -0.21479 0.21438 0.00762 -0.02678 64 2S -0.02161 -0.06655 -0.00720 -0.00076 0.14014 65 7 C 1S -0.00367 -0.05434 -0.03781 0.00128 -0.08533 66 2S -0.00777 -0.11720 -0.14651 0.15161 0.85996 67 2PX -0.01490 0.28903 0.27624 -0.06702 -0.15710 68 2PY -0.01928 0.18228 0.14679 -0.04211 0.10561 69 2PZ -0.00819 0.16428 0.12544 0.02321 -0.05910 70 3S 0.26704 2.62470 2.08960 -0.95622 -2.92226 71 3PX 0.17790 0.84816 0.76530 -0.33903 -1.42633 72 3PY -0.16198 -0.37617 -0.22305 -0.07599 0.59853 73 3PZ 0.15792 1.38009 1.23364 -0.43850 -1.69743 74 4XX -0.01335 0.19932 0.17159 0.01438 -0.47094 75 4YY 0.04304 -0.19540 -0.14093 -0.01770 -0.52986 76 4ZZ -0.02465 -0.01160 0.04006 0.01132 -0.40023 77 4XY 0.08450 0.33232 0.31362 0.07761 0.00814 78 4XZ -0.00132 0.36045 0.34540 -0.05412 -0.15231 79 4YZ 0.10921 0.27008 0.22164 0.06952 0.01166 80 8 H 1S 0.08593 0.13716 0.10028 0.08416 0.01886 81 2S 0.01992 0.20334 0.21251 -0.07801 -0.50155 82 9 C 1S 0.00367 0.05433 0.03780 0.00128 0.08490 83 2S 0.00776 0.11715 0.14645 0.15155 -0.85700 84 2PX 0.01488 -0.28903 -0.27624 -0.06702 0.15695 85 2PY -0.01927 0.18229 0.14681 0.04210 0.10579 86 2PZ 0.00817 -0.16429 -0.12545 0.02322 0.05905 87 3S -0.26714 -2.62458 -2.08950 -0.95635 2.92291 88 3PX -0.17791 -0.84814 -0.76531 -0.33913 1.42629 89 3PY -0.16193 -0.37610 -0.22303 0.07599 0.59842 90 3PZ -0.15796 -1.38008 -1.23364 -0.43856 1.69726 91 4XX 0.01332 -0.19930 -0.17159 0.01441 0.46909 92 4YY -0.04304 0.19538 0.14090 -0.01767 0.52826 93 4ZZ 0.02467 0.01160 -0.04005 0.01134 0.39847 94 4XY 0.08451 0.33234 0.31365 -0.07761 0.00816 95 4XZ 0.00129 -0.36043 -0.34539 -0.05412 0.15223 96 4YZ 0.10922 0.27009 0.22164 -0.06954 0.01167 97 10 H 1S -0.08593 -0.13716 -0.10028 0.08416 -0.01865 98 2S -0.01992 -0.20336 -0.21254 -0.07802 0.50119 99 11 H 1S -0.01990 0.12499 -0.16481 -0.01643 0.00059 100 2S 0.04839 0.11956 0.09069 0.10145 -0.20462 101 12 H 1S 0.01989 -0.12499 0.16481 -0.01642 -0.00043 102 2S -0.04839 -0.11955 -0.09070 0.10146 0.20436 103 13 C 1S -0.00079 0.04247 -0.01462 -0.00349 0.01382 104 2S 0.02985 0.23153 0.15365 0.15359 -0.52900 105 2PX 0.07579 -0.06199 0.06472 -0.01318 -0.00693 106 2PY -0.12478 0.03602 -0.03853 0.02596 0.00339 107 2PZ 0.08795 -0.08293 0.04309 -0.02070 0.05048 108 3S 0.15507 -1.84668 0.02715 -0.26550 1.18599 109 3PX 0.49724 -0.57175 -0.12106 -0.15412 0.62682 110 3PY -0.75723 -0.29857 -0.13934 0.01249 0.38949 111 3PZ 0.25186 -0.29494 0.04196 -0.08370 0.13361 112 4XX 0.18932 -0.02240 0.00559 -0.07038 0.17042 113 4YY -0.36486 -0.03022 0.00693 -0.03277 0.20754 114 4ZZ 0.18383 0.05648 -0.13579 -0.05667 0.18827 115 4XY -0.07612 0.15436 -0.18496 0.01805 -0.00117 116 4XZ 0.22095 -0.11093 0.06751 -0.04177 0.05872 117 4YZ -0.09475 0.12343 -0.17090 0.00163 -0.00198 118 14 H 1S -0.02204 0.07025 0.10051 0.03223 -0.12401 119 2S -0.02854 0.04624 -0.10961 -0.02982 0.03691 120 15 H 1S 0.01129 0.01645 0.00715 0.00452 -0.00944 121 2S 0.03330 -0.02634 -0.06464 -0.02362 0.18361 122 16 C 1S 0.00079 -0.04247 0.01461 -0.00349 -0.01426 123 2S -0.02982 -0.23154 -0.15364 0.15362 0.53181 124 2PX -0.07580 0.06200 -0.06472 -0.01318 0.00694 125 2PY -0.12477 0.03601 -0.03852 -0.02595 0.00332 126 2PZ -0.08794 0.08293 -0.04307 -0.02070 -0.05048 127 3S -0.15508 1.84668 -0.02710 -0.26554 -1.18484 128 3PX -0.49731 0.57176 0.12106 -0.15413 -0.62706 129 3PY -0.75717 -0.29862 -0.13933 -0.01250 0.38963 130 3PZ -0.25189 0.29487 -0.04196 -0.08370 -0.13367 131 4XX -0.18936 0.02244 -0.00564 -0.07040 -0.17221 132 4YY 0.36486 0.03018 -0.00690 -0.03278 -0.20907 133 4ZZ -0.18381 -0.05649 0.13579 -0.05668 -0.19001 134 4XY -0.07607 0.15435 -0.18495 -0.01805 -0.00115 135 4XZ -0.22096 0.11093 -0.06752 -0.04177 -0.05872 136 4YZ -0.09469 0.12341 -0.17089 -0.00162 -0.00195 137 17 H 1S 0.02203 -0.07025 -0.10051 0.03223 0.12418 138 2S 0.02853 -0.04625 0.10961 -0.02981 -0.03730 139 18 H 1S -0.01129 -0.01645 -0.00715 0.00452 0.00963 140 2S -0.03330 0.02635 0.06464 -0.02361 -0.18414 141 19 O 1S 0.00818 -0.00901 -0.00163 -0.39384 -0.40280 142 2S 0.02819 0.37935 0.31932 -0.40220 -0.63411 143 2PX 0.02230 -0.01399 -0.00488 0.04679 0.04920 144 2PY -0.00407 0.02351 0.02236 0.13945 0.16611 145 2PZ 0.00995 0.01889 0.01591 0.04423 0.03965 146 3S -0.23015 -1.26420 -1.14221 4.81420 5.56342 147 3PX -0.00839 1.19520 1.04472 -0.11559 -0.85428 148 3PY 0.05891 0.01981 0.00977 -0.97376 -0.87180 149 3PZ 0.01639 0.65573 0.58362 -0.16608 -0.61643 150 4XX -0.00292 -0.35197 -0.29756 -1.26865 -1.15537 151 4YY 0.03985 0.25958 0.24331 -1.17525 -1.26448 152 4ZZ 0.00589 -0.19255 -0.14273 -1.33759 -1.38028 153 4XY 0.03955 -0.36815 -0.32380 -0.09147 0.14421 154 4XZ -0.03675 -0.33617 -0.30744 0.08597 0.24444 155 4YZ 0.02817 -0.19803 -0.16597 -0.00702 0.11720 156 20 O 1S -0.00818 0.00901 0.00163 -0.39388 0.40269 157 2S -0.02821 -0.37931 -0.31928 -0.40224 0.63387 158 2PX -0.02230 0.01398 0.00487 0.04679 -0.04930 159 2PY -0.00406 0.02352 0.02237 -0.13947 0.16607 160 2PZ -0.00995 -0.01890 -0.01592 0.04423 -0.03967 161 3S 0.23022 1.26413 1.14216 4.81469 -5.56173 162 3PX 0.00831 -1.19517 -1.04472 -0.11560 0.85421 163 3PY 0.05889 0.01981 0.00978 0.97384 -0.87133 164 3PZ -0.01644 -0.65574 -0.58364 -0.16606 0.61620 165 4XX 0.00294 0.35195 0.29753 -1.26879 1.15516 166 4YY -0.03989 -0.25958 -0.24331 -1.17538 1.26414 167 4ZZ -0.00588 0.19256 0.14274 -1.33773 1.37999 168 4XY 0.03952 -0.36817 -0.32383 0.09147 0.14412 169 4XZ 0.03678 0.33616 0.30744 0.08598 -0.24423 170 4YZ 0.02814 -0.19807 -0.16601 0.00703 0.11709 171 21 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00007 172 2S 0.00000 0.00001 0.00001 0.95557 -0.00025 173 2PX -0.00001 -0.00001 -0.00001 0.16550 0.00003 174 2PY 0.05140 -0.24428 -0.21416 0.00000 -0.05153 175 2PZ 0.00000 -0.00001 -0.00001 0.08559 0.00001 176 3S 0.00005 0.00003 0.00005 -2.06869 -0.00100 177 3PX -0.00001 -0.00001 -0.00001 0.78673 0.00026 178 3PY 0.04748 -0.62907 -0.54783 0.00003 -0.38788 179 3PZ 0.00000 -0.00004 -0.00004 0.18743 0.00020 180 4XX 0.00000 0.00001 0.00000 -0.59085 0.00020 181 4YY 0.00001 -0.00002 -0.00001 -0.37871 0.00026 182 4ZZ -0.00001 0.00000 0.00000 -0.54382 0.00025 183 4XY -0.03208 0.31440 0.27704 0.00001 -0.11058 184 4XZ 0.00000 0.00001 0.00001 -0.03177 -0.00005 185 4YZ 0.00782 0.13881 0.12347 0.00000 -0.00789 186 22 H 1S 0.00000 0.00000 -0.00001 0.21768 0.00004 187 2S 0.00000 -0.00001 -0.00001 -0.05423 0.00011 188 23 H 1S 0.00000 0.00000 0.00000 0.24393 0.00001 189 2S 0.00000 0.00001 0.00001 0.04119 0.00005 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22311 4.28837 4.36076 4.37990 1 1 C 1S -0.19027 0.18105 -0.13467 0.18648 0.20249 2 2S 1.30238 -0.98144 0.76659 -0.99271 -1.24505 3 2PX -0.01595 -0.02948 -0.00633 0.02437 0.02509 4 2PY -0.05779 0.05011 -0.03796 0.02336 -0.15014 5 2PZ -0.00254 -0.11868 0.06639 -0.06852 -0.03161 6 3S 0.42904 -0.86331 0.39943 -0.65982 -0.31023 7 3PX 0.04806 0.03734 0.01642 -0.04638 -0.23231 8 3PY 0.06449 -0.04973 -0.01281 0.00366 0.07478 9 3PZ 0.06419 0.23151 -0.07158 0.11523 -0.35731 10 4XX -0.74215 0.69632 -0.51560 0.70863 0.78039 11 4YY -0.70158 0.61143 -0.47292 0.63309 0.97474 12 4ZZ -0.76222 0.75271 -0.54276 0.71417 0.76630 13 4XY -0.00399 -0.02521 -0.00237 0.01240 0.02200 14 4XZ -0.01008 0.01210 -0.02128 0.03392 -0.00280 15 4YZ 0.00253 -0.04905 0.01557 0.00419 -0.01326 16 2 C 1S -0.10300 -0.11084 0.00691 0.03336 0.19968 17 2S 0.63307 0.56301 -0.06320 -0.05359 -0.75221 18 2PX -0.02044 -0.05659 -0.00892 -0.00104 0.02358 19 2PY -0.04704 0.03489 -0.02492 0.01995 -0.05241 20 2PZ 0.05367 -0.12199 0.04170 -0.05464 -0.08300 21 3S 0.21364 0.58938 -0.18205 -0.07790 -1.41501 22 3PX -0.02624 0.18218 0.07262 -0.08900 0.07504 23 3PY -0.01170 -0.05868 -0.00190 0.01340 0.65987 24 3PZ -0.05898 0.21455 0.05953 0.09838 -0.04535 25 4XX -0.35826 -0.33486 0.04024 0.04438 0.69413 26 4YY -0.40618 -0.44941 0.03333 0.11997 0.64311 27 4ZZ -0.28621 -0.45928 0.10198 0.00870 0.55252 28 4XY 0.03073 0.04266 -0.02453 0.02965 -0.02059 29 4XZ 0.07296 0.01761 0.01908 0.00584 -0.10664 30 4YZ -0.00646 0.11336 -0.04781 0.03081 0.03357 31 3 C 1S -0.10301 -0.11084 0.00690 0.03330 -0.19978 32 2S 0.63197 0.56291 -0.06312 -0.05335 0.75277 33 2PX -0.02045 -0.05660 -0.00892 -0.00105 -0.02357 34 2PY 0.04703 -0.03488 0.02491 -0.01997 -0.05244 35 2PZ 0.05375 -0.12199 0.04171 -0.05464 0.08301 36 3S 0.21696 0.58955 -0.18198 -0.07747 1.41562 37 3PX -0.02615 0.18217 0.07259 -0.08902 -0.07498 38 3PY 0.01367 0.05879 0.00191 -0.01320 0.65996 39 3PZ -0.05904 0.21456 0.05948 0.09839 0.04528 40 4XX -0.35795 -0.33483 0.04018 0.04418 -0.69451 41 4YY -0.40592 -0.44937 0.03326 0.11978 -0.64350 42 4ZZ -0.28581 -0.45923 0.10193 0.00852 -0.55292 43 4XY -0.03072 -0.04268 0.02453 -0.02966 -0.02057 44 4XZ 0.07317 0.01762 0.01909 0.00586 0.10661 45 4YZ 0.00649 -0.11337 0.04780 -0.03082 0.03355 46 4 C 1S -0.19034 0.18105 -0.13468 0.18645 -0.20251 47 2S 1.30318 -0.98141 0.76665 -0.99257 1.24517 48 2PX -0.01586 -0.02948 -0.00633 0.02436 -0.02511 49 2PY 0.05773 -0.05011 0.03795 -0.02339 -0.15017 50 2PZ -0.00241 -0.11867 0.06639 -0.06853 0.03159 51 3S 0.42663 -0.86348 0.39948 -0.65988 0.31021 52 3PX 0.04831 0.03739 0.01643 -0.04631 0.23235 53 3PY -0.06517 0.04968 0.01279 -0.00366 0.07478 54 3PZ 0.06540 0.23161 -0.07159 0.11534 0.35732 55 4XX -0.74234 0.69633 -0.51564 0.70854 -0.78048 56 4YY -0.70219 0.61141 -0.47297 0.63299 -0.97482 57 4ZZ -0.76272 0.75269 -0.54279 0.71410 -0.76636 58 4XY 0.00399 0.02520 0.00237 -0.01240 0.02198 59 4XZ -0.01017 0.01210 -0.02128 0.03392 0.00279 60 4YZ -0.00261 0.04904 -0.01556 -0.00419 -0.01322 61 5 H 1S 0.07590 -0.05786 0.06028 -0.08990 -0.04489 62 2S -0.19363 0.08323 -0.09691 0.16684 0.26635 63 6 H 1S 0.07597 -0.05786 0.06028 -0.08990 0.04491 64 2S -0.19399 0.08320 -0.09693 0.16679 -0.26637 65 7 C 1S -0.18294 0.10058 0.09059 -0.27579 0.12025 66 2S 1.20681 -0.54856 -0.32803 1.45129 -0.95891 67 2PX -0.05552 0.00614 0.00602 -0.02185 0.01401 68 2PY -0.07573 0.05435 -0.01796 -0.04593 -0.08730 69 2PZ -0.02618 -0.00176 0.03050 -0.09477 0.02035 70 3S 0.35761 -0.35452 -0.20582 1.13134 -0.45533 71 3PX -0.00631 0.20481 -0.06655 -0.03544 -0.26320 72 3PY 0.02683 -0.09968 0.20189 0.04244 -0.03001 73 3PZ -0.07671 0.15665 -0.12818 0.19988 0.05419 74 4XX -0.75689 0.37136 0.27089 -1.08522 0.58683 75 4YY -0.66428 0.34405 0.26063 -0.94490 0.65255 76 4ZZ -0.73853 0.40176 0.32027 -1.06020 0.53444 77 4XY -0.02145 0.03175 0.01097 -0.03347 0.03563 78 4XZ -0.03273 0.05196 -0.02879 -0.05812 0.01303 79 4YZ 0.00119 0.01904 -0.02274 0.00515 0.00504 80 8 H 1S 0.08548 -0.01538 -0.08031 0.09932 -0.05366 81 2S -0.17825 0.25296 -0.01527 -0.23742 0.12478 82 9 C 1S -0.18316 0.10057 0.09059 -0.27585 -0.12015 83 2S 1.20906 -0.54847 -0.32803 1.45168 0.95844 84 2PX -0.05592 0.00612 0.00601 -0.02187 -0.01403 85 2PY 0.07546 -0.05436 0.01796 0.04590 -0.08731 86 2PZ -0.02632 -0.00177 0.03050 -0.09478 -0.02032 87 3S 0.35033 -0.35484 -0.20590 1.13163 0.45473 88 3PX -0.00988 0.20459 -0.06657 -0.03529 0.26318 89 3PY -0.02831 0.09962 -0.20191 -0.04238 -0.02991 90 3PZ -0.08098 0.15642 -0.12821 0.19992 -0.05431 91 4XX -0.75813 0.37131 0.27089 -1.08547 -0.58645 92 4YY -0.66568 0.34400 0.26063 -0.94517 -0.65221 93 4ZZ -0.73959 0.40171 0.32027 -1.06043 -0.53407 94 4XY 0.02144 -0.03175 -0.01097 0.03348 0.03561 95 4XZ -0.03312 0.05194 -0.02879 -0.05812 -0.01301 96 4YZ -0.00121 -0.01904 0.02273 -0.00513 0.00503 97 10 H 1S 0.08553 -0.01538 -0.08031 0.09934 0.05365 98 2S -0.17951 0.25290 -0.01528 -0.23744 -0.12467 99 11 H 1S 0.05965 0.04749 0.00786 -0.02033 0.08245 100 2S -0.08674 -0.12400 0.01697 0.03337 0.05225 101 12 H 1S 0.05965 0.04749 0.00785 -0.02035 -0.08242 102 2S -0.08723 -0.12404 0.01699 0.03335 -0.05232 103 13 C 1S -0.16668 -0.27397 -0.01260 0.03683 -0.14549 104 2S 1.05928 1.43493 0.08071 -0.21189 0.92144 105 2PX 0.00380 -0.02895 -0.00403 0.03259 -0.03210 106 2PY 0.02773 0.00366 0.00605 -0.00004 -0.04600 107 2PZ -0.00017 -0.01929 0.01523 -0.02699 -0.00130 108 3S 0.45027 1.16024 0.14625 -0.11260 0.17922 109 3PX -0.08747 0.06490 0.03718 -0.07532 -0.10586 110 3PY -0.03873 -0.08216 -0.05333 0.01182 -0.05403 111 3PZ -0.04855 0.02893 -0.03544 0.11938 -0.31037 112 4XX -0.67075 -1.04078 -0.04525 0.13863 -0.58020 113 4YY -0.57908 -0.90593 -0.04684 0.13123 -0.66256 114 4ZZ -0.66531 -1.02846 -0.05438 0.14420 -0.54391 115 4XY -0.00557 -0.02544 -0.00111 0.01229 -0.02347 116 4XZ 0.00019 0.03210 -0.01159 0.01207 0.02703 117 4YZ -0.00893 -0.00801 -0.00244 0.00568 -0.03009 118 14 H 1S 0.06655 0.07180 -0.00420 0.00008 0.02483 119 2S -0.15159 -0.27592 -0.06140 0.13368 -0.20281 120 15 H 1S 0.06815 0.08770 -0.00115 -0.02107 0.08580 121 2S -0.19246 -0.25766 0.00879 -0.04889 -0.15903 122 16 C 1S -0.16664 -0.27396 -0.01259 0.03689 0.14555 123 2S 1.05793 1.43480 0.08071 -0.21228 -0.92171 124 2PX 0.00377 -0.02895 -0.00404 0.03260 0.03210 125 2PY -0.02774 -0.00366 -0.00605 0.00003 -0.04599 126 2PZ -0.00005 -0.01928 0.01523 -0.02699 0.00133 127 3S 0.45315 1.16042 0.14626 -0.11277 -0.17961 128 3PX -0.08591 0.06500 0.03721 -0.07528 0.10585 129 3PY 0.03776 0.08208 0.05336 -0.01183 -0.05408 130 3PZ -0.04823 0.02897 -0.03544 0.11949 0.31025 131 4XX -0.67030 -1.04071 -0.04524 0.13887 0.58041 132 4YY -0.57853 -0.90588 -0.04683 0.13151 0.66274 133 4ZZ -0.66482 -1.02840 -0.05438 0.14445 0.54412 134 4XY 0.00558 0.02545 0.00111 -0.01230 -0.02344 135 4XZ 0.00033 0.03212 -0.01159 0.01207 -0.02702 136 4YZ 0.00894 0.00801 0.00244 -0.00569 -0.03005 137 17 H 1S 0.06624 0.07178 -0.00420 0.00006 -0.02483 138 2S -0.15149 -0.27590 -0.06141 0.13377 0.20280 139 18 H 1S 0.06813 0.08769 -0.00115 -0.02110 -0.08580 140 2S -0.19199 -0.25763 0.00879 -0.04882 0.15912 141 19 O 1S -0.03018 0.02760 0.08774 0.05963 -0.09837 142 2S -0.07637 0.07152 -0.03063 0.03474 -0.08394 143 2PX -0.04510 0.03053 0.04020 -0.03316 0.03982 144 2PY 0.01079 -0.00974 -0.06794 -0.05891 0.05578 145 2PZ -0.01368 0.00787 0.01264 -0.02924 0.01996 146 3S 0.51649 -0.50815 -0.92911 -0.87235 1.11697 147 3PX -0.01336 0.04616 0.04698 0.07122 -0.00080 148 3PY -0.16905 0.13673 -0.07219 0.02219 -0.12714 149 3PZ -0.07418 0.05811 0.05943 -0.04047 -0.01703 150 4XX -0.04434 0.05037 0.32259 0.29625 -0.36382 151 4YY -0.09353 0.09549 0.51935 0.26067 -0.33370 152 4ZZ -0.06742 0.06976 0.22716 0.23742 -0.36670 153 4XY 0.04587 -0.04977 -0.18210 -0.03610 -0.02551 154 4XZ 0.08192 -0.05308 0.02572 0.12286 -0.04395 155 4YZ 0.04623 -0.03489 -0.07192 0.03688 -0.02140 156 20 O 1S -0.03117 0.02754 0.08773 0.05966 0.09831 157 2S -0.07796 0.07142 -0.03064 0.03478 0.08386 158 2PX -0.04498 0.03055 0.04020 -0.03318 -0.03980 159 2PY -0.01119 0.00971 0.06794 0.05894 0.05575 160 2PZ -0.01359 0.00788 0.01264 -0.02925 -0.01995 161 3S 0.53032 -0.50736 -0.92907 -0.87282 -1.11620 162 3PX -0.01551 0.04602 0.04697 0.07124 0.00071 163 3PY 0.17123 -0.13661 0.07220 -0.02224 -0.12707 164 3PZ -0.07573 0.05801 0.05942 -0.04046 0.01699 165 4XX -0.04718 0.05021 0.32258 0.29638 0.36363 166 4YY -0.09665 0.09530 0.51933 0.26081 0.33351 167 4ZZ -0.07084 0.06956 0.22716 0.23756 0.36651 168 4XY -0.04624 0.04976 0.18210 0.03609 -0.02551 169 4XZ 0.08253 -0.05305 0.02574 0.12289 0.04392 170 4YZ -0.04653 0.03487 0.07194 -0.03689 -0.02138 171 21 C 1S 0.06786 -0.06137 -0.42861 -0.17071 0.00002 172 2S -0.26748 0.31226 2.39258 1.13145 -0.00014 173 2PX 0.01373 0.00848 0.14972 0.07004 0.00000 174 2PY 0.00007 0.00000 0.00000 0.00000 -0.00601 175 2PZ 0.00851 -0.01773 0.07127 0.00905 0.00000 176 3S -0.74308 0.52693 2.26341 0.82192 -0.00018 177 3PX 0.18674 -0.12179 -0.01980 0.02609 0.00001 178 3PY 0.00047 0.00002 0.00000 -0.00004 -0.17736 179 3PZ 0.13631 0.02831 -0.14155 0.17693 -0.00001 180 4XX 0.20194 -0.22602 -1.67872 -0.75753 0.00009 181 4YY 0.24019 -0.23771 -1.86088 -0.78521 0.00010 182 4ZZ 0.23530 -0.22887 -1.60922 -0.67919 0.00008 183 4XY 0.00014 0.00001 0.00000 -0.00001 -0.03134 184 4XZ -0.03820 0.01921 -0.03401 -0.05071 0.00001 185 4YZ 0.00001 0.00000 -0.00001 -0.00001 -0.01151 186 22 H 1S 0.02021 0.01060 0.05892 0.05652 0.00000 187 2S 0.08296 -0.03973 -0.53081 -0.14942 0.00003 188 23 H 1S 0.00294 -0.00865 0.09799 0.01490 0.00000 189 2S 0.05664 -0.11186 -0.43833 -0.26355 0.00003 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87095 1 1 C 1S 0.01474 -0.22772 0.18753 0.02363 2 2S -0.07436 1.10174 -0.87612 -0.19529 3 2PX -0.03169 0.02201 -0.00767 -0.03081 4 2PY 0.08353 0.08455 -0.07765 0.04056 5 2PZ -0.11329 0.12293 -0.10414 -0.02169 6 3S -0.55708 2.39781 -1.65088 -2.53666 7 3PX 0.04403 -0.12172 0.00212 0.46807 8 3PY -0.08348 -0.40540 0.52390 0.14016 9 3PZ 0.18045 -0.68161 0.22435 1.21914 10 4XX 0.06708 -0.82485 0.66262 0.08836 11 4YY 0.09208 -1.03229 0.86150 0.19234 12 4ZZ 0.16954 -0.87007 0.71327 0.20342 13 4XY -0.02653 0.03945 0.02523 -0.04574 14 4XZ 0.03533 -0.02943 0.03319 0.02864 15 4YZ -0.13439 0.09299 -0.08397 -0.13415 16 2 C 1S -0.32497 0.08609 -0.02303 -0.39277 17 2S 1.72565 -0.30512 0.55067 0.87375 18 2PX -0.00028 0.02470 -0.00171 -0.04531 19 2PY 0.10205 -0.06428 0.03233 0.21922 20 2PZ -0.01356 0.08250 -0.04366 -0.00578 21 3S 2.16797 -0.90248 0.12167 5.51928 22 3PX 0.01953 -0.15425 -0.31108 0.05234 23 3PY -0.23912 0.30465 -0.00220 -2.02324 24 3PZ -0.10248 -0.27109 -0.03782 0.03702 25 4XX -1.23489 0.21719 -0.24298 -1.19474 26 4YY -1.24409 0.31264 -0.19390 -1.21158 27 4ZZ -1.34431 0.40324 -0.32834 -1.30167 28 4XY -0.03541 -0.04848 0.05221 -0.04596 29 4XZ -0.10945 -0.03197 -0.03954 -0.05687 30 4YZ 0.01719 -0.10897 0.02983 0.00119 31 3 C 1S -0.32490 -0.08609 0.02297 0.39277 32 2S 1.72548 0.30513 -0.55031 -0.87385 33 2PX -0.00028 -0.02471 0.00169 0.04536 34 2PY -0.10203 -0.06428 0.03231 0.21923 35 2PZ -0.01359 -0.08249 0.04367 0.00577 36 3S 2.16743 0.90245 -0.12127 -5.51914 37 3PX 0.01949 0.15430 0.31102 -0.05245 38 3PY 0.23895 0.30463 -0.00221 -2.02331 39 3PZ -0.10247 0.27112 0.03780 -0.03705 40 4XX -1.23466 -0.21721 0.24272 1.19481 41 4YY -1.24388 -0.31264 0.19365 1.21159 42 4ZZ -1.34416 -0.40324 0.32808 1.30171 43 4XY 0.03540 -0.04848 0.05221 -0.04595 44 4XZ -0.10949 0.03195 0.03955 0.05685 45 4YZ -0.01718 -0.10896 0.02981 0.00119 46 4 C 1S 0.01484 0.22770 -0.18752 -0.02365 47 2S -0.07490 -1.10164 0.87608 0.19533 48 2PX -0.03169 -0.02201 0.00766 0.03083 49 2PY -0.08347 0.08455 -0.07767 0.04056 50 2PZ -0.11331 -0.12291 0.10411 0.02171 51 3S -0.55751 -2.39773 1.65072 2.53675 52 3PX 0.04398 0.12168 -0.00207 -0.46811 53 3PY 0.08332 -0.40540 0.52392 0.14026 54 3PZ 0.18039 0.68156 -0.22429 -1.21919 55 4XX 0.06745 0.82477 -0.66257 -0.08842 56 4YY 0.09253 1.03220 -0.86146 -0.19239 57 4ZZ 0.16990 0.86999 -0.71321 -0.20348 58 4XY 0.02652 0.03948 0.02521 -0.04575 59 4XZ 0.03535 0.02944 -0.03318 -0.02866 60 4YZ 0.13441 0.09299 -0.08395 -0.13414 61 5 H 1S 0.02604 0.05785 -0.05290 -0.00953 62 2S 0.00580 -0.03003 0.10348 -0.20092 63 6 H 1S 0.02601 -0.05783 0.05290 0.00955 64 2S 0.00589 0.03002 -0.10346 0.20093 65 7 C 1S 0.03358 -0.04657 -0.31065 0.18579 66 2S 0.05317 0.23162 1.25881 -0.07121 67 2PX -0.01409 0.00468 0.00586 -0.07539 68 2PY -0.01684 0.02112 0.14751 -0.04653 69 2PZ 0.00968 0.02965 -0.10663 0.04507 70 3S -0.59259 0.11323 3.68968 -4.80619 71 3PX -0.01159 -0.53491 0.13456 -0.43912 72 3PY -0.09402 0.21273 -0.93525 1.07440 73 3PZ -0.24079 -0.51674 0.73556 -1.72949 74 4XX 0.03745 -0.17790 -1.10347 0.39257 75 4YY 0.07345 -0.23344 -1.31697 0.58793 76 4ZZ 0.07167 -0.17558 -1.09349 0.47052 77 4XY 0.02966 -0.01088 0.00411 -0.00300 78 4XZ 0.01270 -0.05356 -0.02105 -0.01953 79 4YZ -0.01694 -0.02537 -0.05679 0.02250 80 8 H 1S 0.02198 -0.08372 0.05169 0.00399 81 2S -0.00227 -0.33549 -0.08731 -0.23156 82 9 C 1S 0.03356 0.04660 0.31062 -0.18577 83 2S 0.05319 -0.23175 -1.25868 0.07126 84 2PX -0.01412 -0.00469 -0.00586 0.07541 85 2PY 0.01683 0.02112 0.14752 -0.04651 86 2PZ 0.00966 -0.02963 0.10663 -0.04507 87 3S -0.59239 -0.11335 -3.68949 4.80591 88 3PX -0.01181 0.53489 -0.13456 0.43914 89 3PY 0.09409 0.21271 -0.93526 1.07433 90 3PZ -0.24080 0.51671 -0.73565 1.72949 91 4XX 0.03740 0.17802 1.10336 -0.39258 92 4YY 0.07336 0.23354 1.31687 -0.58791 93 4ZZ 0.07161 0.17568 1.09338 -0.47047 94 4XY -0.02966 -0.01088 0.00411 -0.00301 95 4XZ 0.01267 0.05356 0.02105 0.01955 96 4YZ 0.01694 -0.02536 -0.05677 0.02250 97 10 H 1S 0.02198 0.08371 -0.05170 -0.00399 98 2S -0.00230 0.33552 0.08724 0.23159 99 11 H 1S 0.06097 0.02979 -0.02732 -0.05777 100 2S -0.29864 -0.01813 0.01168 -0.08156 101 12 H 1S 0.06099 -0.02979 0.02734 0.05775 102 2S -0.29865 0.01813 -0.01175 0.08150 103 13 C 1S 0.15491 -0.29140 -0.11659 -0.17101 104 2S -0.79128 1.32780 0.58125 0.43148 105 2PX 0.05395 -0.05424 -0.04242 0.02025 106 2PY -0.02485 -0.05014 -0.01610 0.00945 107 2PZ 0.05704 -0.03210 -0.00605 -0.00108 108 3S -1.21267 2.29870 1.01364 3.92814 109 3PX -0.17614 0.15610 0.15125 0.65367 110 3PY 0.10619 0.32363 0.04779 0.64185 111 3PZ -0.15408 -0.00267 -0.05636 0.74958 112 4XX 0.63469 -1.02469 -0.43293 -0.51977 113 4YY 0.53359 -1.17942 -0.50570 -0.59562 114 4ZZ 0.65546 -1.01245 -0.42340 -0.54990 115 4XY -0.08113 0.00040 0.03829 0.09695 116 4XZ 0.08049 0.02239 -0.03037 -0.06908 117 4YZ -0.07657 0.02102 -0.00169 0.09883 118 14 H 1S -0.01555 -0.01870 -0.01554 -0.11007 119 2S 0.16939 -0.32373 -0.21104 -0.09261 120 15 H 1S -0.00551 0.02202 0.00317 -0.13585 121 2S 0.14802 -0.27658 -0.04653 -0.15716 122 16 C 1S 0.15485 0.29140 0.11662 0.17101 123 2S -0.79090 -1.32781 -0.58140 -0.43147 124 2PX 0.05393 0.05424 0.04243 -0.02025 125 2PY 0.02486 -0.05014 -0.01611 0.00946 126 2PZ 0.05703 0.03211 0.00605 0.00108 127 3S -1.21239 -2.29870 -1.01394 -3.92811 128 3PX -0.17615 -0.15607 -0.15132 -0.65368 129 3PY -0.10621 0.32366 0.04776 0.64192 130 3PZ -0.15418 0.00267 0.05635 -0.74946 131 4XX 0.63446 1.02470 0.43307 0.51977 132 4YY 0.53328 1.17944 0.50580 0.59559 133 4ZZ 0.65521 1.01247 0.42354 0.54990 134 4XY 0.08112 0.00041 0.03831 0.09695 135 4XZ 0.08051 -0.02239 0.03039 0.06910 136 4YZ 0.07656 0.02104 -0.00167 0.09882 137 17 H 1S -0.01554 0.01870 0.01554 0.11007 138 2S 0.16929 0.32371 0.21110 0.09264 139 18 H 1S -0.00549 -0.02202 -0.00317 0.13585 140 2S 0.14798 0.27659 0.04655 0.15715 141 19 O 1S -0.05012 0.00616 0.07061 -0.14314 142 2S -0.11585 -0.04405 0.10896 -0.38787 143 2PX 0.01284 -0.02066 -0.03438 0.04986 144 2PY 0.01932 -0.01531 -0.04153 0.05879 145 2PZ 0.01893 0.00465 -0.03698 0.02492 146 3S 0.80719 0.22473 -1.35915 2.85334 147 3PX -0.10594 -0.10673 0.14819 -0.66253 148 3PY -0.15812 -0.03389 0.16456 -0.41690 149 3PZ -0.09106 -0.11113 0.05958 -0.29682 150 4XX -0.14924 0.06126 0.26272 -0.37546 151 4YY -0.12355 0.02444 0.25067 -0.46336 152 4ZZ -0.18350 0.04008 0.27996 -0.50520 153 4XY -0.01556 0.02519 0.05487 0.03118 154 4XZ 0.01549 0.02932 0.11929 0.01066 155 4YZ -0.00834 0.02747 0.03855 0.01413 156 20 O 1S -0.05017 -0.00617 -0.07061 0.14313 157 2S -0.11593 0.04403 -0.10896 0.38784 158 2PX 0.01285 0.02066 0.03438 -0.04987 159 2PY -0.01935 -0.01531 -0.04153 0.05878 160 2PZ 0.01893 -0.00464 0.03697 -0.02492 161 3S 0.80779 -0.22458 1.35906 -2.85317 162 3PX -0.10603 0.10671 -0.14820 0.66253 163 3PY 0.15822 -0.03388 0.16456 -0.41685 164 3PZ -0.09111 0.11114 -0.05956 0.29678 165 4XX -0.14938 -0.06129 -0.26269 0.37543 166 4YY -0.12371 -0.02447 -0.25066 0.46335 167 4ZZ -0.18367 -0.04011 -0.27995 0.50516 168 4XY 0.01554 0.02518 0.05487 0.03118 169 4XZ 0.01552 -0.02933 -0.11928 -0.01065 170 4YZ 0.00833 0.02747 0.03854 0.01414 171 21 C 1S -0.04515 0.00001 -0.00001 0.00000 172 2S 0.21430 -0.00005 0.00003 0.00002 173 2PX 0.05543 0.00000 0.00000 0.00001 174 2PY 0.00000 -0.00104 0.02509 -0.05382 175 2PZ 0.00666 0.00000 0.00000 0.00000 176 3S -0.03221 -0.00006 0.00006 -0.00005 177 3PX 0.02950 0.00001 -0.00001 0.00000 178 3PY 0.00002 0.06125 0.10477 -0.04680 179 3PZ 0.10200 -0.00001 -0.00002 0.00005 180 4XX -0.18201 0.00004 -0.00002 -0.00002 181 4YY -0.15441 0.00003 -0.00002 -0.00002 182 4ZZ -0.17169 0.00003 -0.00002 -0.00002 183 4XY 0.00001 -0.00814 0.02061 -0.02147 184 4XZ 0.00265 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.01136 -0.00286 -0.00294 186 22 H 1S 0.04391 0.00000 0.00000 0.00001 187 2S -0.00085 0.00000 -0.00001 0.00002 188 23 H 1S 0.01820 0.00000 0.00000 0.00000 189 2S -0.07046 0.00001 0.00000 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX 0.00140 -0.00252 0.35515 4 2PY -0.00097 -0.00036 -0.00138 0.41443 5 2PZ -0.00131 -0.00543 0.03125 -0.00023 0.40211 6 3S -0.15830 0.24228 -0.00291 -0.01317 0.04226 7 3PX -0.00113 0.00315 0.21934 -0.01073 -0.03527 8 3PY -0.00251 0.01345 -0.02697 0.13649 0.00083 9 3PZ -0.00982 0.03047 -0.04209 0.01216 0.12272 10 4XX -0.01240 -0.01304 -0.00071 0.00285 0.00347 11 4YY -0.01693 -0.00310 -0.00128 -0.01322 0.00403 12 4ZZ -0.01781 -0.00166 0.00664 0.01342 -0.00166 13 4XY -0.00134 0.00254 0.00125 0.00159 0.00728 14 4XZ -0.00350 0.00743 -0.00287 0.00739 0.00687 15 4YZ -0.00175 0.00281 0.00873 0.00073 0.01435 16 2 C 1S 0.01820 -0.03656 0.01016 -0.03660 0.07344 17 2S -0.03387 0.06338 -0.01981 0.07636 -0.14774 18 2PX -0.01247 0.02888 0.18249 0.00835 -0.12420 19 2PY 0.03914 -0.07809 -0.00828 -0.05066 0.15364 20 2PZ -0.06920 0.14401 -0.15742 0.15691 -0.18245 21 3S -0.01204 0.03990 -0.00230 0.05279 -0.16228 22 3PX 0.00123 -0.00105 0.13404 -0.00032 -0.05750 23 3PY 0.01122 -0.02913 -0.01795 -0.00610 0.06277 24 3PZ -0.01450 0.03846 -0.08769 0.07191 -0.04942 25 4XX 0.00275 -0.00570 0.00647 -0.00276 0.00710 26 4YY 0.00162 -0.00337 0.00018 -0.01232 0.00173 27 4ZZ -0.00434 0.00759 -0.00511 0.00900 0.00395 28 4XY 0.00115 -0.00233 -0.00459 0.00024 0.00387 29 4XZ -0.00133 0.00236 0.01200 0.00174 -0.00221 30 4YZ 0.00435 -0.00871 0.00393 0.00305 0.00980 31 3 C 1S -0.00341 0.00805 -0.00518 -0.01241 -0.00307 32 2S 0.00799 -0.01931 0.01249 0.03302 0.00919 33 2PX 0.00013 0.00050 -0.02109 -0.00143 0.00883 34 2PY 0.01143 -0.02691 0.00684 0.03368 0.00518 35 2PZ 0.00945 -0.03038 0.01522 0.03576 0.01473 36 3S 0.00706 -0.01922 0.03006 0.02491 0.04787 37 3PX 0.00155 -0.00072 -0.03301 0.01268 0.01350 38 3PY 0.00344 -0.00954 0.01632 -0.00508 0.00176 39 3PZ 0.00614 -0.01691 0.02828 0.02793 0.01867 40 4XX 0.00018 -0.00032 -0.00004 0.00146 0.00054 41 4YY -0.00185 0.00428 0.00018 -0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 -0.00229 0.00349 0.00131 43 4XY -0.00017 0.00048 0.00264 -0.00132 -0.00153 44 4XZ 0.00043 -0.00068 0.00707 0.00076 -0.00333 45 4YZ -0.00123 0.00226 -0.00037 -0.00717 -0.00061 46 4 C 1S 0.01657 -0.03200 0.00532 0.07761 -0.00241 47 2S -0.03200 0.05429 -0.00509 -0.16009 0.00889 48 2PX 0.00531 -0.00508 0.15912 0.00474 -0.06115 49 2PY -0.07761 0.16009 -0.00479 -0.31360 0.00716 50 2PZ -0.00241 0.00890 -0.06115 -0.00716 0.03632 51 3S -0.00528 0.03319 -0.06257 -0.12723 -0.01566 52 3PX 0.00336 -0.00532 0.10963 -0.00900 -0.03494 53 3PY -0.01369 0.04242 -0.01075 -0.09233 0.00475 54 3PZ 0.00238 -0.01064 -0.02031 -0.02058 0.04579 55 4XX 0.00227 -0.00499 0.00126 0.00696 0.00063 56 4YY -0.00698 0.01226 0.00002 -0.00598 -0.00110 57 4ZZ 0.00297 -0.00672 0.00035 0.01109 -0.00035 58 4XY -0.00005 0.00010 0.01330 -0.00062 0.00048 59 4XZ 0.00043 -0.00120 0.00055 0.00204 -0.00042 60 4YZ -0.00025 -0.00026 0.00001 0.00122 0.01310 61 5 H 1S -0.06047 0.11437 0.10770 0.13132 0.20428 62 2S -0.01307 0.02614 0.10364 0.11574 0.18744 63 6 H 1S 0.01228 -0.02561 -0.00302 0.04307 -0.02280 64 2S 0.01413 -0.02480 -0.01688 0.08410 -0.04848 65 7 C 1S -0.00147 0.00123 0.00411 -0.00076 -0.00342 66 2S 0.00106 -0.00455 -0.01445 0.00061 0.01439 67 2PX -0.00434 0.01454 0.01847 -0.00451 -0.02131 68 2PY 0.00049 -0.00143 -0.00664 0.00325 0.00218 69 2PZ 0.00469 -0.01529 -0.00157 0.00046 0.01566 70 3S 0.00628 0.00376 -0.02071 0.00930 -0.00712 71 3PX -0.00386 0.01646 0.02051 -0.00477 -0.03439 72 3PY 0.00121 -0.01053 0.00788 -0.00273 0.01736 73 3PZ 0.00700 -0.00538 -0.00983 0.00210 -0.00169 74 4XX -0.00017 0.00025 0.00359 -0.00040 -0.00053 75 4YY -0.00029 -0.00008 -0.00185 -0.00028 0.00138 76 4ZZ -0.00095 0.00042 0.00117 -0.00018 -0.00156 77 4XY 0.00007 0.00026 -0.00515 0.00109 0.00182 78 4XZ 0.00034 -0.00041 -0.00639 0.00051 0.00303 79 4YZ 0.00007 -0.00025 0.00503 -0.00085 -0.00227 80 8 H 1S -0.00109 0.00302 -0.02316 0.00384 0.00499 81 2S -0.00149 0.00769 -0.03343 0.00294 -0.00292 82 9 C 1S -0.00081 0.00203 0.00961 -0.00215 -0.00592 83 2S 0.00108 -0.00181 -0.02495 0.00412 0.01178 84 2PX -0.00283 0.00628 0.07963 -0.01586 -0.04182 85 2PY 0.00030 -0.00018 0.00870 -0.00476 -0.00047 86 2PZ 0.00256 -0.00486 -0.07393 0.01329 0.03685 87 3S 0.00322 -0.01717 -0.02582 0.00651 0.04043 88 3PX -0.00175 0.00019 0.07629 -0.02020 -0.03053 89 3PY 0.00071 -0.00701 0.03392 -0.00774 -0.00101 90 3PZ 0.00133 -0.00757 -0.04358 0.00502 0.03447 91 4XX -0.00011 0.00030 -0.00113 0.00025 0.00034 92 4YY -0.00013 0.00012 -0.00060 -0.00051 0.00067 93 4ZZ -0.00033 0.00043 0.00323 -0.00056 -0.00212 94 4XY -0.00019 0.00064 0.00062 -0.00022 -0.00096 95 4XZ 0.00001 -0.00032 -0.00079 -0.00004 0.00078 96 4YZ 0.00005 -0.00062 0.00010 0.00000 0.00077 97 10 H 1S -0.00026 -0.00090 0.01477 -0.00167 -0.00642 98 2S -0.00046 -0.00318 0.04093 -0.01070 -0.01043 99 11 H 1S -0.00834 0.01853 -0.00155 -0.03521 -0.00164 100 2S -0.01169 0.02553 0.00346 -0.06912 -0.01169 101 12 H 1S 0.01202 -0.02505 -0.00096 -0.03529 0.02659 102 2S 0.01331 -0.02557 -0.00976 -0.07177 0.04540 103 13 C 1S -0.00268 0.00518 -0.00449 -0.00369 -0.00385 104 2S 0.00477 -0.00902 0.01318 0.00692 0.00530 105 2PX 0.00575 -0.00901 0.01475 0.01711 0.00024 106 2PY 0.00391 -0.00924 -0.01092 -0.01170 0.02808 107 2PZ 0.00545 -0.01011 0.01766 0.01848 -0.00079 108 3S 0.01276 -0.02471 0.01194 0.02744 0.02149 109 3PX 0.00401 -0.00652 0.00232 0.02113 -0.00156 110 3PY 0.00322 -0.00782 -0.02237 -0.00754 0.02812 111 3PZ 0.00300 -0.00543 -0.00004 0.01412 0.00024 112 4XX -0.00003 0.00016 -0.00104 0.00096 0.00004 113 4YY -0.00013 0.00028 0.00171 -0.00189 0.00034 114 4ZZ -0.00007 -0.00015 -0.00005 0.00125 -0.00056 115 4XY 0.00012 -0.00054 -0.00063 0.00033 0.00079 116 4XZ 0.00034 -0.00061 0.00073 0.00126 -0.00051 117 4YZ 0.00016 -0.00069 0.00022 -0.00093 0.00099 118 14 H 1S -0.00055 0.00024 0.00220 -0.00239 -0.00167 119 2S -0.00112 0.00004 -0.00424 -0.00404 0.00328 120 15 H 1S -0.00129 0.00194 -0.00672 0.00025 -0.00058 121 2S -0.00201 0.00358 -0.02593 0.00482 0.00549 122 16 C 1S -0.00306 0.00583 -0.00800 0.00177 -0.01006 123 2S 0.00645 -0.01548 0.01868 -0.00611 0.02653 124 2PX 0.00664 -0.01796 -0.01459 -0.00155 0.04034 125 2PY 0.00144 -0.00334 0.00706 0.00385 0.00504 126 2PZ 0.01299 -0.03365 0.02311 -0.01220 0.03950 127 3S 0.00807 -0.01543 0.07166 0.00864 0.03254 128 3PX 0.00507 -0.01254 -0.00726 0.01112 0.03982 129 3PY 0.00350 -0.00783 0.01742 0.00438 0.01673 130 3PZ 0.00772 -0.01716 0.00500 -0.00144 0.02931 131 4XX 0.00040 -0.00111 0.00869 -0.00081 -0.00240 132 4YY 0.00066 -0.00161 0.00031 -0.00172 0.00373 133 4ZZ -0.00193 0.00383 -0.00968 0.00408 -0.00456 134 4XY 0.00036 -0.00095 -0.00075 -0.00158 0.00273 135 4XZ -0.00028 0.00057 -0.00042 0.00099 -0.00335 136 4YZ 0.00043 -0.00131 -0.00132 -0.00070 0.00275 137 17 H 1S -0.00765 0.01861 -0.02815 0.01507 -0.01740 138 2S -0.01117 0.02683 -0.07206 0.02255 -0.02836 139 18 H 1S 0.00146 -0.00211 0.03905 -0.00247 -0.01315 140 2S 0.00149 -0.00233 0.03686 0.00133 -0.01424 141 19 O 1S -0.00016 0.00196 0.00628 0.00032 -0.00258 142 2S 0.00099 -0.00335 -0.01491 -0.00049 0.00319 143 2PX -0.00076 0.01200 0.02456 0.00146 -0.00916 144 2PY -0.00049 0.00001 0.00757 -0.00365 -0.00455 145 2PZ -0.00063 -0.01549 -0.01403 -0.00533 -0.00171 146 3S -0.00251 -0.00867 -0.03775 -0.00002 0.02601 147 3PX 0.00044 0.00850 0.01225 0.00192 -0.00782 148 3PY 0.00028 0.00156 0.01626 -0.00301 -0.01028 149 3PZ -0.00024 -0.00918 -0.00683 -0.00427 -0.00549 150 4XX 0.00010 -0.00042 0.00075 -0.00008 -0.00040 151 4YY -0.00004 0.00018 -0.00183 0.00015 -0.00016 152 4ZZ -0.00011 0.00126 0.00155 0.00018 -0.00168 153 4XY 0.00000 -0.00055 -0.00050 -0.00025 0.00059 154 4XZ 0.00013 -0.00040 -0.00269 0.00003 0.00094 155 4YZ -0.00002 0.00061 0.00133 0.00015 -0.00007 156 20 O 1S 0.00017 -0.00032 -0.00064 -0.00007 0.00055 157 2S 0.00030 -0.00040 0.00314 -0.00067 -0.00034 158 2PX 0.00062 0.00050 -0.02007 0.00058 0.01189 159 2PY 0.00034 -0.00148 -0.00167 0.00222 -0.00108 160 2PZ -0.00117 0.00070 0.02972 -0.00332 -0.01574 161 3S -0.00277 0.00563 -0.00737 0.00387 -0.00662 162 3PX 0.00096 -0.00146 -0.01782 0.00060 0.01389 163 3PY -0.00088 0.00020 -0.00990 0.00307 0.00115 164 3PZ -0.00123 0.00051 0.03369 -0.00486 -0.01600 165 4XX 0.00038 -0.00036 -0.00242 0.00028 0.00143 166 4YY 0.00014 -0.00032 -0.00037 -0.00024 0.00065 167 4ZZ 0.00034 -0.00016 0.00314 -0.00064 -0.00098 168 4XY 0.00004 -0.00003 -0.00089 0.00007 0.00058 169 4XZ -0.00003 0.00005 -0.00067 0.00015 0.00021 170 4YZ -0.00007 -0.00007 0.00048 -0.00010 -0.00010 171 21 C 1S -0.00021 0.00037 0.00255 -0.00074 -0.00130 172 2S 0.00045 -0.00093 -0.01070 0.00231 0.00345 173 2PX -0.00019 -0.00090 0.00184 -0.00183 0.00043 174 2PY 0.00002 0.00104 0.01261 -0.00063 -0.00513 175 2PZ 0.00044 0.00038 -0.00406 -0.00065 -0.00103 176 3S 0.00163 -0.00175 -0.00664 0.00142 0.00527 177 3PX -0.00074 0.00010 -0.02492 0.00074 0.00664 178 3PY -0.00013 0.00005 0.01587 -0.00148 -0.00357 179 3PZ 0.00020 -0.00051 -0.00433 -0.00234 -0.00296 180 4XX -0.00009 -0.00044 0.00044 -0.00025 -0.00041 181 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 0.00040 -0.00004 -0.00036 183 4XY 0.00002 0.00011 0.00120 -0.00009 -0.00047 184 4XZ 0.00017 0.00039 -0.00042 0.00028 0.00030 185 4YZ -0.00001 -0.00058 -0.00207 -0.00005 0.00072 186 22 H 1S -0.00043 -0.00223 0.00288 -0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02268 -0.00476 -0.01122 188 23 H 1S 0.00050 0.00107 -0.00436 0.00073 0.00111 189 2S 0.00031 0.00288 0.01399 0.00266 -0.00045 6 7 8 9 10 6 3S 0.23666 7 3PX -0.00653 0.14683 8 3PY -0.00804 -0.02136 0.05806 9 3PZ 0.02201 -0.04331 0.01311 0.05819 10 4XX -0.00857 -0.00095 0.00047 0.00024 0.00073 11 4YY -0.00280 -0.00122 -0.00303 0.00086 0.00012 12 4ZZ 0.00017 0.00369 0.00273 -0.00117 0.00023 13 4XY 0.00508 -0.00039 -0.00047 0.00152 -0.00013 14 4XZ 0.00603 -0.00244 0.00263 0.00329 -0.00011 15 4YZ 0.00534 0.00323 -0.00013 0.00261 0.00002 16 2 C 1S 0.00947 -0.00716 -0.00664 0.00572 0.00197 17 2S 0.01598 0.00751 0.01372 -0.03328 -0.00391 18 2PX 0.01394 0.12104 -0.00596 -0.06023 -0.00460 19 2PY -0.09103 -0.02350 0.00956 0.05155 0.00268 20 2PZ 0.06288 -0.07216 0.08829 -0.01035 -0.00489 21 3S -0.02059 0.01950 0.00712 -0.03123 -0.00338 22 3PX 0.00534 0.08767 -0.01720 -0.03953 -0.00206 23 3PY -0.01666 -0.01809 0.00191 0.01564 0.00127 24 3PZ 0.00407 -0.04372 0.04173 0.00713 -0.00047 25 4XX -0.00163 0.00327 -0.00219 0.00056 0.00031 26 4YY -0.00546 0.00019 -0.00297 0.00071 -0.00004 27 4ZZ 0.00806 -0.00416 0.00397 0.00238 -0.00013 28 4XY -0.00182 -0.00308 -0.00027 0.00168 0.00014 29 4XZ 0.00125 0.00835 -0.00080 -0.00240 -0.00008 30 4YZ -0.00542 0.00080 -0.00012 0.00183 0.00041 31 3 C 1S -0.00219 0.00079 -0.00504 0.00764 -0.00014 32 2S -0.01801 0.00485 0.01555 -0.00396 0.00036 33 2PX -0.00517 -0.02906 0.01320 0.01655 0.00090 34 2PY -0.08499 -0.00005 0.04884 -0.00308 0.00028 35 2PZ 0.04252 -0.00316 -0.01168 -0.04323 -0.00088 36 3S -0.00699 0.00547 0.01195 0.00647 0.00071 37 3PX -0.02003 -0.02961 0.02142 0.02114 0.00118 38 3PY -0.02323 0.00540 0.00733 -0.00345 -0.00002 39 3PZ 0.02045 0.01332 -0.00761 -0.02031 -0.00014 40 4XX -0.00182 -0.00031 0.00178 0.00101 0.00010 41 4YY 0.00641 0.00066 -0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 -0.00169 0.00134 -0.00003 0.00002 43 4XY 0.00039 0.00147 -0.00022 -0.00093 -0.00005 44 4XZ -0.00340 0.00530 0.00078 -0.00191 0.00005 45 4YZ 0.00410 -0.00031 -0.00249 -0.00173 -0.00019 46 4 C 1S -0.00528 0.00336 0.01369 0.00238 0.00227 47 2S 0.03319 -0.00532 -0.04243 -0.01064 -0.00499 48 2PX -0.06256 0.10963 0.01073 -0.02031 0.00125 49 2PY 0.12723 0.00898 -0.09234 0.02058 -0.00696 50 2PZ -0.01566 -0.03494 -0.00475 0.04579 0.00063 51 3S -0.00851 -0.03448 -0.01714 0.00084 -0.00356 52 3PX -0.03448 0.07523 0.00229 -0.01981 0.00081 53 3PY 0.01715 -0.00230 -0.01732 0.01293 -0.00164 54 3PZ 0.00084 -0.01981 -0.01293 0.01830 0.00021 55 4XX -0.00356 0.00082 0.00164 0.00020 0.00030 56 4YY 0.01149 0.00057 -0.00273 0.00085 -0.00045 57 4ZZ -0.00851 -0.00037 0.00483 0.00041 0.00033 58 4XY 0.00173 0.00840 -0.00185 -0.00254 -0.00007 59 4XZ -0.00212 0.00081 0.00050 -0.00078 -0.00002 60 4YZ 0.00433 -0.00212 -0.00016 0.00298 0.00010 61 5 H 1S 0.11163 0.03752 0.03855 0.06087 -0.00203 62 2S 0.05136 0.03642 0.02569 0.04161 0.00088 63 6 H 1S -0.06018 0.00165 0.01990 0.00236 0.00081 64 2S -0.06560 -0.00207 0.03592 0.00209 0.00146 65 7 C 1S 0.00181 0.00602 -0.00355 -0.00327 -0.00073 66 2S -0.00137 -0.01485 0.00374 0.01038 0.00068 67 2PX -0.02214 0.02983 0.00267 -0.00666 0.00075 68 2PY 0.01125 -0.01357 0.00680 0.00129 0.00005 69 2PZ 0.00470 -0.01379 -0.00870 0.01235 -0.00027 70 3S 0.00523 -0.02070 0.00412 0.01026 0.00014 71 3PX -0.01597 0.02878 0.00352 -0.01177 -0.00002 72 3PY -0.00057 -0.00180 -0.00221 0.00331 0.00001 73 3PZ 0.00405 -0.01374 -0.00166 0.00582 -0.00049 74 4XX -0.00201 0.00155 -0.00031 0.00088 -0.00008 75 4YY -0.00025 -0.00116 0.00011 0.00057 0.00000 76 4ZZ 0.00264 0.00164 -0.00033 -0.00229 0.00003 77 4XY -0.00148 -0.00406 0.00142 0.00286 0.00001 78 4XZ 0.00013 -0.00435 0.00108 0.00204 0.00014 79 4YZ -0.00005 0.00457 -0.00177 -0.00225 -0.00004 80 8 H 1S 0.00797 -0.01782 0.01075 0.00167 0.00048 81 2S 0.00757 -0.02039 0.01380 0.00013 0.00043 82 9 C 1S 0.00055 0.00684 0.00000 -0.00510 -0.00013 83 2S 0.00014 -0.01758 0.00211 0.00932 0.00020 84 2PX 0.01601 0.06941 -0.02337 -0.04610 -0.00029 85 2PY -0.01388 0.01267 -0.00347 -0.00076 0.00023 86 2PZ -0.01086 -0.06699 0.02406 0.03744 0.00057 87 3S -0.01584 -0.02582 0.00756 0.02020 0.00058 88 3PX 0.01134 0.06200 -0.02274 -0.03712 -0.00019 89 3PY -0.00543 0.02752 -0.00859 -0.01206 -0.00002 90 3PZ -0.00497 -0.04225 0.01209 0.02569 0.00055 91 4XX -0.00046 -0.00154 0.00065 0.00092 0.00000 92 4YY 0.00001 -0.00039 -0.00041 0.00063 0.00001 93 4ZZ 0.00080 0.00298 -0.00042 -0.00198 -0.00004 94 4XY -0.00111 0.00146 0.00024 -0.00013 0.00005 95 4XZ 0.00195 -0.00054 -0.00065 -0.00062 -0.00002 96 4YZ 0.00064 -0.00051 -0.00063 0.00050 -0.00004 97 10 H 1S 0.00977 0.01278 -0.00787 -0.00834 -0.00030 98 2S 0.01501 0.03174 -0.01640 -0.01833 -0.00041 99 11 H 1S 0.05321 0.00062 -0.03275 0.00182 -0.00046 100 2S 0.05940 0.00550 -0.04660 -0.00343 -0.00112 101 12 H 1S -0.05395 -0.00252 -0.00018 0.01405 -0.00033 102 2S -0.05132 -0.00957 -0.00649 0.02119 0.00003 103 13 C 1S 0.01311 -0.00380 -0.00348 -0.00236 -0.00035 104 2S -0.02268 0.00986 0.00517 0.00299 0.00054 105 2PX -0.06530 0.02459 0.01161 0.01822 0.00036 106 2PY -0.01718 -0.01253 -0.00780 0.01600 -0.00008 107 2PZ -0.04683 0.01384 0.02513 0.00413 0.00076 108 3S -0.06191 0.01100 0.02380 0.01168 0.00171 109 3PX -0.03593 0.00871 0.01073 0.01062 0.00035 110 3PY -0.01389 -0.01969 0.00107 0.01567 0.00007 111 3PZ -0.02412 0.00261 0.01506 0.00320 0.00046 112 4XX -0.00046 -0.00163 0.00205 0.00065 0.00006 113 4YY 0.00085 0.00143 -0.00180 0.00018 0.00000 114 4ZZ 0.00166 0.00045 -0.00059 -0.00151 -0.00007 115 4XY 0.00174 -0.00133 -0.00012 -0.00093 0.00001 116 4XZ -0.00292 0.00088 0.00124 0.00014 0.00001 117 4YZ -0.00025 0.00013 -0.00139 0.00026 0.00005 118 14 H 1S 0.01612 0.00419 -0.01296 -0.00567 -0.00017 119 2S 0.02477 -0.00014 -0.01710 -0.00732 -0.00038 120 15 H 1S 0.02356 -0.01370 0.00498 -0.00836 0.00027 121 2S 0.02297 -0.02957 0.00938 0.00074 0.00023 122 16 C 1S 0.00445 -0.00641 0.00522 -0.00358 -0.00080 123 2S -0.01031 0.01376 -0.00969 0.00673 0.00130 124 2PX 0.01306 -0.02221 -0.01513 -0.00045 0.00055 125 2PY 0.01033 0.00645 0.00586 -0.00697 0.00089 126 2PZ -0.02963 0.01983 -0.03845 0.01134 0.00258 127 3S 0.01325 0.04951 -0.02284 -0.00729 0.00150 128 3PX 0.00855 -0.01467 -0.00355 0.00516 0.00067 129 3PY -0.00848 0.01148 0.00722 -0.00017 0.00085 130 3PZ -0.00547 0.00461 -0.01771 0.00544 0.00143 131 4XX -0.00076 0.00586 -0.00178 -0.00163 -0.00001 132 4YY -0.00258 -0.00026 -0.00013 0.00133 0.00005 133 4ZZ 0.00336 -0.00567 0.00314 -0.00042 -0.00011 134 4XY 0.00144 -0.00151 -0.00105 -0.00007 0.00001 135 4XZ 0.00060 0.00016 -0.00100 -0.00128 -0.00005 136 4YZ -0.00064 -0.00078 -0.00167 0.00106 0.00009 137 17 H 1S 0.02092 -0.01981 0.02578 -0.00544 -0.00086 138 2S 0.02508 -0.04660 0.03337 -0.00233 -0.00103 139 18 H 1S -0.01502 0.03447 -0.00227 -0.00079 0.00050 140 2S -0.01376 0.02833 -0.00082 -0.00004 0.00001 141 19 O 1S 0.00144 0.00170 0.00117 -0.00120 0.00003 142 2S -0.00728 -0.00502 -0.00105 0.00430 0.00029 143 2PX -0.02297 0.00607 0.00431 0.01173 -0.00189 144 2PY -0.00490 0.01113 -0.00433 -0.00846 -0.00082 145 2PZ 0.05107 0.00745 -0.01535 -0.03940 0.00109 146 3S -0.00297 -0.01931 -0.00177 0.00850 0.00056 147 3PX -0.01868 -0.00006 0.00418 0.01153 -0.00131 148 3PY -0.00434 0.01577 -0.00375 -0.00897 -0.00067 149 3PZ 0.03328 0.00944 -0.01008 -0.02902 0.00086 150 4XX 0.00091 0.00020 -0.00041 -0.00044 -0.00003 151 4YY 0.00034 -0.00150 0.00035 0.00067 0.00004 152 4ZZ -0.00145 0.00106 0.00060 0.00020 -0.00004 153 4XY 0.00080 0.00012 -0.00034 -0.00044 0.00009 154 4XZ -0.00037 -0.00182 0.00029 0.00077 0.00007 155 4YZ -0.00217 0.00051 0.00048 0.00129 -0.00002 156 20 O 1S -0.00149 -0.00036 -0.00011 0.00205 0.00009 157 2S 0.00641 0.00155 -0.00105 -0.00568 -0.00030 158 2PX -0.00854 -0.02170 0.00218 0.01803 -0.00010 159 2PY 0.00835 -0.00126 0.00103 -0.00503 -0.00007 160 2PZ -0.01134 0.03543 0.00041 -0.01215 -0.00015 161 3S 0.00587 -0.00152 0.00014 -0.00464 -0.00071 162 3PX -0.00558 -0.02051 0.00227 0.01529 0.00000 163 3PY 0.00722 -0.00686 0.00143 -0.00110 -0.00011 164 3PZ -0.00619 0.03490 -0.00288 -0.01450 -0.00016 165 4XX -0.00044 -0.00213 0.00082 0.00124 0.00003 166 4YY 0.00061 -0.00047 -0.00010 0.00001 0.00001 167 4ZZ -0.00002 0.00210 -0.00084 -0.00107 -0.00001 168 4XY -0.00006 -0.00107 0.00008 0.00071 -0.00001 169 4XZ 0.00034 -0.00041 -0.00016 0.00001 0.00000 170 4YZ -0.00041 0.00051 0.00017 0.00003 -0.00001 171 21 C 1S 0.00095 0.00300 -0.00022 -0.00183 -0.00009 172 2S 0.00127 -0.01040 0.00173 0.00465 0.00005 173 2PX -0.00188 0.00523 -0.00230 -0.00312 -0.00001 174 2PY 0.00091 0.00692 -0.00236 -0.00256 -0.00017 175 2PZ -0.00741 -0.00285 -0.00161 0.00213 0.00037 176 3S 0.00125 -0.00937 0.00196 0.00541 0.00004 177 3PX -0.00035 -0.01783 0.00139 0.00728 -0.00007 178 3PY 0.00330 0.00998 -0.00365 -0.00533 -0.00030 179 3PZ 0.00190 0.00053 -0.00216 -0.00403 0.00023 180 4XX 0.00161 0.00123 -0.00034 -0.00156 0.00007 181 4YY -0.00058 -0.00008 0.00009 0.00036 -0.00007 182 4ZZ -0.00114 -0.00004 0.00003 0.00055 0.00000 183 4XY -0.00034 0.00088 0.00002 -0.00038 -0.00005 184 4XZ -0.00144 -0.00114 0.00035 0.00147 0.00000 185 4YZ 0.00193 -0.00131 -0.00034 -0.00071 0.00005 186 22 H 1S 0.00698 0.00701 -0.00194 -0.00765 0.00009 187 2S 0.01047 0.02741 -0.00600 -0.02105 0.00027 188 23 H 1S -0.00792 -0.00602 0.00032 0.00599 0.00017 189 2S -0.01359 0.00451 0.00105 0.00647 0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ -0.00028 0.00017 0.00002 0.00070 15 4YZ -0.00006 0.00015 0.00032 0.00039 0.00134 16 2 C 1S 0.00121 -0.00362 0.00128 -0.00125 0.00482 17 2S -0.00333 0.00683 -0.00250 0.00243 -0.00896 18 2PX -0.00045 0.00425 0.00553 -0.00985 -0.00406 19 2PY 0.01327 -0.00905 -0.00056 -0.00317 -0.00230 20 2PZ -0.00352 -0.00331 -0.00434 0.00244 -0.00890 21 3S -0.00245 0.00651 -0.00289 -0.00010 -0.01073 22 3PX -0.00142 0.00442 0.00489 -0.00561 -0.00132 23 3PY 0.00390 -0.00289 0.00013 0.00002 -0.00060 24 3PZ -0.00120 -0.00262 -0.00337 0.00236 -0.00332 25 4XX -0.00012 0.00007 0.00022 -0.00014 0.00052 26 4YY 0.00096 -0.00069 -0.00013 -0.00045 -0.00038 27 4ZZ -0.00047 0.00016 0.00017 0.00046 0.00038 28 4XY 0.00005 -0.00002 0.00001 0.00021 -0.00005 29 4XZ -0.00026 0.00040 -0.00009 0.00017 0.00030 30 4YZ -0.00008 0.00031 0.00014 0.00007 0.00039 31 3 C 1S -0.00100 -0.00001 -0.00018 -0.00027 -0.00211 32 2S 0.00208 -0.00008 0.00030 0.00062 0.00444 33 2PX 0.00238 -0.00204 -0.00905 0.00203 0.00466 34 2PY 0.00428 -0.00059 -0.00091 0.00086 0.00633 35 2PZ 0.00262 0.00258 0.00719 0.00005 0.00605 36 3S 0.00177 0.00061 0.00034 0.00094 0.00699 37 3PX 0.00133 -0.00192 -0.00702 0.00233 0.00236 38 3PY 0.00120 0.00061 -0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 0.00025 0.00245 40 4XX -0.00014 0.00001 -0.00025 0.00002 -0.00016 41 4YY -0.00003 -0.00025 -0.00002 -0.00012 -0.00015 42 4ZZ 0.00017 0.00009 0.00023 -0.00001 -0.00012 43 4XY 0.00007 0.00001 -0.00017 -0.00005 0.00015 44 4XZ 0.00008 -0.00001 -0.00047 0.00007 0.00009 45 4YZ 0.00038 -0.00028 0.00009 -0.00005 0.00029 46 4 C 1S -0.00698 0.00297 0.00004 0.00043 0.00025 47 2S 0.01226 -0.00672 -0.00009 -0.00120 0.00026 48 2PX 0.00003 0.00035 -0.01330 0.00055 -0.00001 49 2PY 0.00598 -0.01109 -0.00061 -0.00204 0.00122 50 2PZ -0.00110 -0.00035 -0.00048 -0.00043 -0.01310 51 3S 0.01149 -0.00851 -0.00173 -0.00212 -0.00433 52 3PX 0.00057 -0.00037 -0.00840 0.00081 0.00212 53 3PY 0.00273 -0.00483 -0.00184 -0.00050 -0.00016 54 3PZ 0.00085 0.00041 0.00254 -0.00078 -0.00298 55 4XX -0.00045 0.00033 0.00007 -0.00002 -0.00010 56 4YY -0.00015 -0.00011 0.00013 0.00013 -0.00006 57 4ZZ -0.00011 0.00033 -0.00030 0.00007 0.00003 58 4XY -0.00013 0.00030 0.00034 -0.00017 0.00044 59 4XZ 0.00013 0.00007 0.00017 0.00000 -0.00026 60 4YZ 0.00006 -0.00003 0.00044 0.00026 0.00091 61 5 H 1S -0.00398 0.00567 0.00595 0.00815 0.01198 62 2S -0.00348 0.00600 0.00552 0.00608 0.01152 63 6 H 1S 0.00187 0.00087 -0.00413 -0.00003 -0.00776 64 2S -0.00152 0.00200 -0.00450 0.00047 -0.00806 65 7 C 1S -0.00019 -0.00079 -0.00064 0.00042 0.00008 66 2S -0.00014 0.00054 0.00110 -0.00088 -0.00014 67 2PX 0.00203 -0.00379 -0.00483 0.00371 0.00084 68 2PY -0.00055 0.00138 0.00092 -0.00057 -0.00005 69 2PZ -0.00171 0.00331 0.00453 -0.00410 -0.00075 70 3S -0.00167 0.00223 0.00139 -0.00138 -0.00157 71 3PX 0.00135 -0.00275 -0.00429 0.00247 -0.00007 72 3PY 0.00028 0.00112 0.00220 -0.00125 0.00037 73 3PZ -0.00116 0.00202 0.00254 -0.00261 -0.00142 74 4XX 0.00002 0.00034 0.00016 -0.00009 0.00004 75 4YY 0.00008 -0.00010 -0.00001 0.00003 -0.00002 76 4ZZ -0.00005 -0.00020 -0.00016 0.00007 0.00003 77 4XY -0.00003 0.00001 -0.00002 0.00001 0.00002 78 4XZ 0.00004 -0.00024 -0.00009 0.00012 -0.00001 79 4YZ -0.00001 -0.00005 0.00005 -0.00003 -0.00003 80 8 H 1S 0.00024 -0.00076 -0.00114 0.00097 0.00011 81 2S 0.00047 -0.00211 -0.00285 0.00166 -0.00013 82 9 C 1S -0.00010 0.00004 0.00000 0.00007 -0.00005 83 2S 0.00011 -0.00016 0.00028 -0.00010 -0.00032 84 2PX 0.00035 -0.00074 -0.00042 0.00113 -0.00001 85 2PY 0.00051 -0.00118 -0.00071 0.00026 0.00007 86 2PZ -0.00016 0.00058 -0.00046 -0.00087 0.00003 87 3S 0.00130 -0.00033 0.00078 -0.00070 0.00103 88 3PX 0.00030 -0.00036 -0.00031 0.00039 0.00091 89 3PY 0.00056 -0.00039 0.00069 -0.00028 0.00071 90 3PZ 0.00012 0.00040 0.00021 -0.00058 0.00087 91 4XX 0.00004 0.00008 -0.00016 0.00003 0.00005 92 4YY 0.00000 0.00000 0.00008 -0.00003 -0.00004 93 4ZZ -0.00003 -0.00006 -0.00002 0.00005 0.00001 94 4XY 0.00008 -0.00023 -0.00031 0.00019 0.00002 95 4XZ -0.00006 0.00007 0.00031 -0.00005 -0.00011 96 4YZ -0.00008 0.00020 0.00030 -0.00021 -0.00004 97 10 H 1S -0.00033 0.00053 0.00141 -0.00031 -0.00024 98 2S -0.00052 0.00087 0.00233 -0.00077 0.00015 99 11 H 1S -0.00128 -0.00063 0.00001 -0.00045 -0.00187 100 2S -0.00111 -0.00081 0.00060 -0.00118 -0.00241 101 12 H 1S 0.00812 -0.00390 -0.00110 -0.00251 -0.00540 102 2S 0.00887 -0.00647 -0.00127 -0.00294 -0.00316 103 13 C 1S -0.00016 0.00006 0.00019 -0.00011 0.00014 104 2S 0.00029 -0.00012 -0.00042 0.00015 -0.00067 105 2PX -0.00029 0.00036 0.00099 -0.00019 -0.00117 106 2PY 0.00184 -0.00130 0.00100 -0.00036 0.00007 107 2PZ -0.00088 0.00025 -0.00074 0.00048 -0.00095 108 3S 0.00200 -0.00190 -0.00316 0.00127 -0.00103 109 3PX -0.00052 0.00053 0.00054 -0.00016 -0.00135 110 3PY 0.00223 -0.00173 0.00070 -0.00043 0.00022 111 3PZ -0.00037 -0.00022 -0.00025 0.00036 -0.00098 112 4XX 0.00001 -0.00005 -0.00043 0.00007 0.00011 113 4YY -0.00009 0.00003 0.00006 -0.00001 -0.00010 114 4ZZ 0.00003 0.00008 0.00040 -0.00004 0.00011 115 4XY -0.00007 0.00016 -0.00004 0.00014 0.00020 116 4XZ 0.00004 -0.00002 0.00000 0.00002 0.00009 117 4YZ -0.00002 0.00011 -0.00006 0.00013 0.00019 118 14 H 1S 0.00009 0.00061 0.00118 -0.00007 0.00062 119 2S -0.00011 0.00099 0.00307 -0.00015 0.00105 120 15 H 1S -0.00023 0.00005 -0.00205 0.00071 0.00073 121 2S -0.00044 0.00039 -0.00214 0.00074 0.00096 122 16 C 1S 0.00084 -0.00123 0.00009 -0.00097 -0.00088 123 2S -0.00166 0.00202 -0.00010 0.00212 0.00188 124 2PX -0.00297 0.00498 -0.00083 0.00441 0.00293 125 2PY -0.00122 0.00142 -0.00141 0.00173 0.00217 126 2PZ -0.00318 0.00489 -0.00066 0.00494 0.00269 127 3S -0.00463 0.00425 0.00151 0.00276 0.00347 128 3PX -0.00173 0.00267 0.00010 0.00257 0.00249 129 3PY 0.00016 0.00012 -0.00119 0.00113 0.00223 130 3PZ -0.00177 0.00200 0.00006 0.00265 0.00177 131 4XX -0.00013 0.00034 0.00024 -0.00028 0.00002 132 4YY 0.00035 -0.00027 -0.00006 -0.00006 -0.00004 133 4ZZ -0.00012 -0.00016 -0.00026 0.00023 -0.00020 134 4XY 0.00008 0.00007 -0.00006 0.00010 0.00004 135 4XZ -0.00025 0.00033 -0.00008 0.00020 -0.00006 136 4YZ 0.00006 0.00005 -0.00005 0.00018 0.00002 137 17 H 1S 0.00025 -0.00164 -0.00075 -0.00061 -0.00052 138 2S 0.00042 -0.00286 -0.00152 -0.00015 -0.00176 139 18 H 1S 0.00001 -0.00025 0.00095 -0.00152 -0.00018 140 2S 0.00008 0.00050 0.00209 -0.00261 -0.00057 141 19 O 1S 0.00028 0.00067 0.00019 -0.00018 -0.00005 142 2S -0.00039 -0.00127 -0.00052 0.00032 -0.00006 143 2PX 0.00082 0.00346 0.00193 -0.00084 -0.00022 144 2PY -0.00040 -0.00045 0.00018 0.00034 -0.00009 145 2PZ -0.00148 -0.00451 -0.00238 0.00090 -0.00001 146 3S -0.00028 -0.00241 -0.00047 0.00121 0.00080 147 3PX 0.00044 0.00271 0.00153 -0.00093 -0.00048 148 3PY -0.00032 -0.00014 -0.00013 0.00014 -0.00010 149 3PZ -0.00085 -0.00364 -0.00237 0.00098 0.00000 150 4XX -0.00010 0.00012 0.00017 -0.00017 -0.00007 151 4YY 0.00003 0.00001 -0.00003 -0.00002 -0.00007 152 4ZZ 0.00006 0.00005 -0.00013 0.00009 0.00001 153 4XY -0.00003 -0.00014 -0.00008 0.00003 0.00004 154 4XZ 0.00002 -0.00007 -0.00003 0.00004 -0.00001 155 4YZ 0.00009 0.00013 0.00005 0.00001 0.00001 156 20 O 1S 0.00005 -0.00009 -0.00039 -0.00001 0.00016 157 2S -0.00012 0.00025 0.00091 -0.00006 -0.00020 158 2PX 0.00069 0.00045 -0.00128 -0.00034 0.00087 159 2PY -0.00036 0.00042 0.00035 -0.00013 -0.00017 160 2PZ -0.00069 -0.00152 0.00076 0.00058 -0.00064 161 3S -0.00058 0.00027 0.00184 -0.00001 -0.00139 162 3PX 0.00055 0.00055 -0.00063 -0.00044 0.00081 163 3PY -0.00039 0.00036 0.00066 -0.00009 -0.00040 164 3PZ -0.00043 -0.00104 0.00052 0.00047 -0.00035 165 4XX 0.00000 -0.00003 -0.00005 -0.00001 0.00004 166 4YY 0.00000 0.00003 0.00008 -0.00003 0.00002 167 4ZZ 0.00005 0.00005 -0.00003 -0.00001 0.00007 168 4XY 0.00002 0.00004 -0.00002 -0.00001 0.00004 169 4XZ -0.00001 0.00003 0.00012 0.00000 -0.00004 170 4YZ -0.00004 -0.00001 0.00008 -0.00002 -0.00002 171 21 C 1S 0.00002 -0.00012 -0.00007 0.00017 0.00003 172 2S -0.00008 0.00036 0.00038 -0.00037 -0.00012 173 2PX -0.00020 -0.00074 -0.00013 0.00031 -0.00002 174 2PY 0.00003 0.00072 0.00085 -0.00048 -0.00029 175 2PZ 0.00024 -0.00003 0.00004 0.00002 -0.00005 176 3S -0.00007 0.00060 0.00040 -0.00059 -0.00008 177 3PX 0.00005 -0.00013 0.00075 -0.00011 -0.00037 178 3PY -0.00019 0.00076 0.00114 -0.00051 -0.00010 179 3PZ -0.00008 -0.00071 -0.00007 0.00021 -0.00012 180 4XX -0.00006 -0.00019 -0.00006 0.00005 -0.00002 181 4YY 0.00001 0.00006 0.00001 -0.00003 0.00001 182 4ZZ 0.00006 0.00007 -0.00001 0.00000 0.00002 183 4XY -0.00001 0.00007 0.00009 -0.00002 -0.00002 184 4XZ 0.00009 0.00016 0.00003 -0.00003 0.00001 185 4YZ -0.00002 -0.00013 -0.00014 0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 -0.00025 0.00031 -0.00007 187 2S -0.00060 -0.00197 -0.00113 0.00088 0.00011 188 23 H 1S 0.00029 0.00050 0.00017 -0.00018 0.00001 189 2S 0.00042 0.00117 -0.00023 -0.00015 0.00039 16 17 18 19 20 16 2 C 1S 2.05494 17 2S -0.06108 0.32600 18 2PX -0.00137 -0.00135 0.34895 19 2PY -0.00186 -0.00372 0.01260 0.41139 20 2PZ -0.00409 0.00570 0.03323 -0.01966 0.39186 21 3S -0.19678 0.28869 0.04143 0.00159 0.00461 22 3PX -0.00513 0.00814 0.20156 -0.02642 -0.03981 23 3PY 0.00719 0.00824 -0.02145 0.13271 -0.01204 24 3PZ 0.00797 -0.01693 -0.04362 0.00316 0.16555 25 4XX -0.01165 -0.01268 0.00008 -0.00550 -0.00825 26 4YY -0.01845 0.00165 0.00442 0.02175 -0.00237 27 4ZZ -0.01376 -0.00746 -0.00382 -0.00996 0.00779 28 4XY -0.00144 0.00305 -0.00713 0.00233 -0.00297 29 4XZ -0.00268 0.00572 0.00067 -0.00585 -0.00628 30 4YZ 0.00106 -0.00231 -0.00357 0.00096 -0.01163 31 3 C 1S -0.00459 0.00658 0.00371 -0.01012 -0.00313 32 2S 0.00658 -0.01954 -0.00845 0.02795 0.01041 33 2PX 0.00371 -0.00846 -0.10395 0.02504 0.03147 34 2PY 0.01012 -0.02795 -0.02502 0.03608 0.01683 35 2PZ -0.00313 0.01042 0.03146 -0.01683 -0.05690 36 3S 0.02760 -0.02935 -0.01387 0.03316 -0.02657 37 3PX 0.00344 -0.00831 -0.09452 0.02861 0.04063 38 3PY 0.01020 -0.00626 -0.00785 -0.01048 -0.02201 39 3PZ -0.00253 0.00977 0.02866 -0.01664 -0.04661 40 4XX -0.00044 -0.00028 -0.00117 0.00089 0.00130 41 4YY -0.00079 0.00055 0.00141 -0.00117 -0.00177 42 4ZZ -0.00044 -0.00001 0.00073 0.00036 0.00002 43 4XY -0.00018 0.00039 0.00017 -0.00082 -0.00109 44 4XZ 0.00002 0.00047 -0.00135 -0.00009 0.00096 45 4YZ 0.00037 -0.00055 -0.00098 0.00066 -0.00217 46 4 C 1S -0.00341 0.00799 0.00013 -0.01143 0.00945 47 2S 0.00805 -0.01931 0.00050 0.02691 -0.03038 48 2PX -0.00518 0.01249 -0.02109 -0.00683 0.01521 49 2PY 0.01241 -0.03302 0.00144 0.03368 -0.03576 50 2PZ -0.00307 0.00919 0.00883 -0.00518 0.01473 51 3S -0.00219 -0.01801 -0.00516 0.08499 0.04252 52 3PX 0.00079 0.00485 -0.02906 0.00006 -0.00316 53 3PY 0.00504 -0.01555 -0.01319 0.04883 0.01168 54 3PZ 0.00764 -0.00396 0.01655 0.00308 -0.04323 55 4XX -0.00014 0.00036 0.00090 -0.00028 -0.00089 56 4YY -0.00100 0.00208 0.00238 -0.00429 0.00262 57 4ZZ -0.00001 -0.00008 -0.00204 0.00059 0.00258 58 4XY 0.00018 -0.00030 0.00905 -0.00091 -0.00719 59 4XZ -0.00027 0.00062 0.00203 -0.00086 0.00004 60 4YZ 0.00211 -0.00444 -0.00466 0.00633 -0.00605 61 5 H 1S 0.01303 -0.02811 -0.00993 0.00382 -0.04387 62 2S 0.01856 -0.03297 -0.02491 -0.00036 -0.09600 63 6 H 1S -0.00745 0.01733 -0.00073 -0.01537 0.03355 64 2S -0.01207 0.02472 -0.00396 -0.03065 0.06995 65 7 C 1S -0.00178 0.00203 -0.01015 0.00432 0.00361 66 2S 0.00088 -0.01176 0.01513 -0.00319 -0.00713 67 2PX 0.00337 -0.00217 -0.09618 0.03274 0.05345 68 2PY 0.00036 -0.00341 0.02837 -0.01781 -0.01151 69 2PZ -0.00708 0.00896 0.08499 -0.02217 -0.05580 70 3S 0.01627 -0.00059 0.03824 -0.03810 0.00095 71 3PX -0.00364 0.00783 -0.05824 0.02308 0.04996 72 3PY -0.00002 -0.00570 0.03775 0.00624 -0.02707 73 3PZ 0.00155 0.00701 0.05985 -0.01613 -0.01994 74 4XX -0.00145 0.00260 0.00450 -0.00217 -0.00488 75 4YY -0.00025 -0.00060 -0.00146 0.00225 0.00099 76 4ZZ -0.00002 -0.00077 -0.00198 0.00006 0.00252 77 4XY 0.00060 -0.00158 -0.00189 -0.00082 0.00154 78 4XZ 0.00108 -0.00262 -0.00601 0.00200 0.00294 79 4YZ -0.00072 0.00176 0.00142 0.00062 -0.00120 80 8 H 1S 0.00590 -0.01362 -0.02038 0.00124 0.02040 81 2S 0.00655 -0.01226 -0.04793 0.01065 0.04127 82 9 C 1S -0.00087 0.00340 0.00345 -0.00462 -0.00223 83 2S 0.00284 -0.00361 -0.00871 0.00685 0.00600 84 2PX -0.00614 0.01796 0.00239 -0.00664 -0.00500 85 2PY 0.00131 -0.00281 -0.01762 0.01473 0.00876 86 2PZ 0.00598 -0.01531 -0.01206 0.00694 0.00835 87 3S -0.00273 -0.01789 -0.00114 0.04084 -0.00820 88 3PX -0.00469 0.01285 0.00853 -0.00807 -0.02081 89 3PY -0.00257 -0.00144 0.01041 0.01209 -0.01393 90 3PZ 0.00230 -0.01589 -0.00856 0.00736 -0.00722 91 4XX -0.00010 0.00008 -0.00067 -0.00035 0.00020 92 4YY 0.00014 -0.00011 0.00040 0.00009 -0.00049 93 4ZZ -0.00016 0.00093 -0.00007 -0.00083 -0.00005 94 4XY 0.00029 -0.00009 -0.00546 0.00217 0.00308 95 4XZ -0.00012 0.00031 0.00234 -0.00092 -0.00171 96 4YZ -0.00042 0.00030 0.00522 -0.00158 -0.00311 97 10 H 1S -0.00232 0.00538 0.01953 -0.00855 -0.01188 98 2S -0.00405 0.00722 0.03565 -0.01617 -0.03080 99 11 H 1S -0.00248 0.00754 0.00732 -0.00905 -0.00837 100 2S -0.00361 0.01354 0.02064 -0.02463 -0.02719 101 12 H 1S -0.05974 0.11313 0.03569 0.26354 -0.01521 102 2S -0.01318 0.02654 0.02584 0.24291 0.00122 103 13 C 1S -0.00188 0.00452 -0.00258 -0.00947 -0.00507 104 2S 0.00482 -0.00915 0.01152 0.01815 0.01179 105 2PX 0.00233 -0.01074 0.01516 0.00543 0.01074 106 2PY 0.01008 -0.02605 0.02638 0.03533 0.01527 107 2PZ 0.00332 -0.00980 0.00895 0.00623 0.01170 108 3S -0.00249 -0.01275 -0.02496 0.07999 0.03943 109 3PX -0.00056 -0.00525 0.01175 0.00077 0.01384 110 3PY 0.00694 -0.02183 0.01114 0.05357 0.01823 111 3PZ -0.00008 -0.00678 0.00008 0.00806 0.01469 112 4XX 0.00016 -0.00042 -0.00365 0.00128 0.00196 113 4YY -0.00049 0.00081 0.00065 -0.00189 -0.00247 114 4ZZ -0.00026 0.00065 0.00200 -0.00081 -0.00116 115 4XY -0.00116 0.00266 -0.00330 -0.00360 -0.00442 116 4XZ 0.00026 -0.00086 0.00015 0.00083 0.00124 117 4YZ -0.00106 0.00215 -0.00485 -0.00279 -0.00362 118 14 H 1S -0.00412 0.01082 -0.00464 -0.01090 -0.01587 119 2S -0.00541 0.01200 -0.00030 -0.02098 -0.02861 120 15 H 1S -0.00199 0.00839 -0.02438 -0.00437 -0.00381 121 2S -0.00264 0.00790 -0.03234 -0.01229 -0.00476 122 16 C 1S 0.01244 -0.02357 0.03607 0.02997 0.04416 123 2S -0.02396 0.03949 -0.07420 -0.05500 -0.09016 124 2PX -0.04791 0.10349 -0.10583 -0.09323 -0.15609 125 2PY -0.02374 0.04947 -0.08844 -0.03185 -0.07089 126 2PZ -0.04592 0.09405 -0.13906 -0.08289 -0.13092 127 3S 0.00574 0.02216 -0.05716 -0.11778 -0.11981 128 3PX -0.00940 0.03227 -0.05671 -0.04712 -0.07740 129 3PY -0.00508 0.00884 -0.04982 0.00332 -0.03349 130 3PZ -0.00844 0.03021 -0.07259 -0.04275 -0.05937 131 4XX -0.00124 0.00156 0.00791 -0.00281 -0.00508 132 4YY 0.00066 -0.00218 0.00160 0.00988 0.00164 133 4ZZ -0.00153 0.00225 -0.00636 -0.00273 0.00848 134 4XY -0.00307 0.00570 -0.00321 0.00243 -0.00650 135 4XZ -0.00455 0.00898 -0.00380 -0.00623 -0.00419 136 4YZ -0.00296 0.00534 -0.00633 0.00254 -0.00393 137 17 H 1S 0.00836 -0.01923 0.00782 0.00216 0.03479 138 2S 0.01324 -0.02578 -0.00586 0.01065 0.08286 139 18 H 1S 0.00784 -0.02317 0.02370 0.00466 0.01466 140 2S 0.01198 -0.02844 0.06285 0.00792 0.01757 141 19 O 1S -0.00086 0.00337 0.01007 -0.00120 -0.00238 142 2S 0.00268 -0.00669 -0.02196 0.00203 0.00742 143 2PX -0.00889 0.01757 0.06628 -0.01290 -0.02472 144 2PY 0.00038 0.00094 0.00085 -0.00425 -0.00146 145 2PZ 0.00866 -0.01317 -0.06209 0.01558 0.02921 146 3S 0.00061 -0.01746 -0.05591 0.00874 0.00523 147 3PX -0.00485 0.01409 0.05226 -0.01129 -0.01698 148 3PY -0.00011 0.00345 0.00651 -0.00475 -0.00072 149 3PZ 0.00749 -0.00983 -0.05298 0.01508 0.02888 150 4XX -0.00003 0.00044 0.00442 -0.00134 -0.00168 151 4YY 0.00025 0.00059 -0.00046 0.00067 0.00094 152 4ZZ 0.00030 0.00092 -0.00040 -0.00037 0.00115 153 4XY 0.00038 -0.00095 -0.00295 0.00044 0.00067 154 4XZ 0.00027 -0.00084 -0.00236 0.00032 0.00077 155 4YZ -0.00036 0.00061 0.00133 0.00013 -0.00079 156 20 O 1S 0.00002 -0.00146 -0.00291 0.00133 0.00101 157 2S -0.00038 0.00284 0.00860 -0.00304 -0.00527 158 2PX 0.00122 -0.00718 -0.00222 0.00519 0.00201 159 2PY -0.00050 0.00170 0.00768 -0.00657 -0.00397 160 2PZ -0.00102 0.00620 -0.00801 0.00389 0.00418 161 3S 0.00101 0.00704 0.01489 -0.00945 0.00560 162 3PX 0.00035 -0.00720 0.00158 0.00442 -0.00312 163 3PY -0.00002 0.00141 0.00583 -0.00675 -0.00124 164 3PZ -0.00184 0.00707 -0.00302 0.00182 -0.00072 165 4XX 0.00036 -0.00081 -0.00128 0.00060 0.00032 166 4YY -0.00018 -0.00013 0.00076 0.00003 -0.00104 167 4ZZ -0.00033 0.00024 0.00126 -0.00029 -0.00124 168 4XY -0.00006 -0.00026 0.00034 -0.00010 -0.00031 169 4XZ -0.00003 0.00020 0.00061 -0.00015 -0.00021 170 4YZ -0.00003 0.00005 0.00071 -0.00019 -0.00044 171 21 C 1S 0.00027 0.00024 -0.00298 0.00030 0.00114 172 2S -0.00037 -0.00033 0.00788 -0.00138 -0.00187 173 2PX 0.00136 -0.00248 -0.01145 0.00154 0.00334 174 2PY -0.00231 0.00450 0.02133 -0.00326 -0.00770 175 2PZ -0.00019 0.00111 -0.00274 0.00073 0.00114 176 3S -0.00011 -0.00143 0.01460 -0.00083 -0.00542 177 3PX 0.00091 -0.00222 -0.00299 0.00133 0.00394 178 3PY -0.00177 0.00297 0.02403 -0.00634 -0.01165 179 3PZ 0.00031 -0.00114 -0.01039 0.00087 0.00566 180 4XX 0.00038 -0.00037 -0.00278 0.00051 0.00110 181 4YY -0.00008 0.00011 0.00156 -0.00022 -0.00039 182 4ZZ -0.00012 0.00031 0.00053 -0.00017 -0.00010 183 4XY -0.00018 0.00052 0.00176 -0.00062 -0.00084 184 4XZ -0.00032 0.00043 0.00163 -0.00015 -0.00077 185 4YZ 0.00046 -0.00087 -0.00279 0.00053 0.00119 186 22 H 1S 0.00153 -0.00249 -0.01279 0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 -0.00104 -0.00239 189 2S -0.00194 0.00386 0.01247 -0.00334 -0.00851 21 22 23 24 25 21 3S 0.29356 22 3PX 0.03135 0.13458 23 3PY -0.00442 -0.02086 0.05436 24 3PZ -0.02128 -0.05104 0.00139 0.08688 25 4XX -0.01007 0.00215 -0.00209 -0.00293 0.00127 26 4YY 0.00408 0.00070 0.00642 -0.00124 -0.00040 27 4ZZ -0.00795 -0.00300 -0.00273 0.00383 0.00022 28 4XY 0.00191 -0.00336 0.00167 0.00001 -0.00012 29 4XZ 0.00466 0.00247 -0.00207 -0.00273 0.00009 30 4YZ -0.00247 -0.00016 0.00083 -0.00367 0.00033 31 3 C 1S 0.02759 0.00343 -0.01020 -0.00252 -0.00044 32 2S -0.02935 -0.00831 0.00626 0.00977 -0.00028 33 2PX -0.01388 -0.09452 0.00785 0.02867 -0.00117 34 2PY -0.03316 -0.02860 -0.01048 0.01663 -0.00089 35 2PZ -0.02657 0.04064 0.02201 -0.04661 0.00130 36 3S -0.04354 -0.01187 0.00697 -0.00803 0.00016 37 3PX -0.01187 -0.08214 0.00690 0.03536 -0.00162 38 3PY -0.00696 -0.00689 -0.01224 -0.00961 0.00008 39 3PZ -0.00803 0.03537 0.00961 -0.03040 0.00069 40 4XX 0.00016 -0.00162 -0.00008 0.00069 0.00004 41 4YY 0.00058 0.00113 0.00026 -0.00130 -0.00005 42 4ZZ 0.00039 0.00100 0.00042 0.00006 0.00011 43 4XY 0.00050 -0.00039 -0.00061 -0.00089 0.00008 44 4XZ 0.00045 -0.00136 -0.00046 0.00148 -0.00005 45 4YZ -0.00199 -0.00057 0.00084 -0.00190 0.00002 46 4 C 1S 0.00706 0.00155 -0.00344 0.00614 0.00018 47 2S -0.01923 -0.00071 0.00954 -0.01691 -0.00032 48 2PX 0.03007 -0.03301 -0.01632 0.02828 -0.00004 49 2PY -0.02492 -0.01268 -0.00508 -0.02794 -0.00146 50 2PZ 0.04787 0.01350 -0.00176 0.01867 0.00054 51 3S -0.00699 -0.02003 0.02323 0.02045 -0.00182 52 3PX 0.00547 -0.02961 -0.00540 0.01332 -0.00032 53 3PY -0.01195 -0.02142 0.00733 0.00760 -0.00178 54 3PZ 0.00647 0.02113 0.00345 -0.02031 0.00101 55 4XX 0.00071 0.00118 0.00002 -0.00014 0.00010 56 4YY 0.00177 0.00133 -0.00120 -0.00025 -0.00014 57 4ZZ 0.00061 -0.00192 -0.00061 0.00243 0.00001 58 4XY -0.00033 0.00702 -0.00063 -0.00475 0.00025 59 4XZ 0.00094 0.00233 -0.00008 0.00025 0.00002 60 4YZ -0.00699 -0.00236 0.00322 -0.00245 0.00016 61 5 H 1S -0.05137 0.00537 0.00706 -0.01816 0.00274 62 2S -0.05570 0.00627 0.00967 -0.03605 0.00426 63 6 H 1S 0.03976 -0.00069 -0.00619 0.02891 -0.00008 64 2S 0.04600 -0.00681 -0.01435 0.04555 -0.00094 65 7 C 1S 0.00643 0.00004 0.00140 0.00539 -0.00117 66 2S -0.00116 0.00216 -0.00541 -0.00890 0.00203 67 2PX 0.00328 -0.06339 0.00958 0.04567 -0.00413 68 2PY -0.00311 0.01665 0.00035 -0.02345 0.00260 69 2PZ 0.03657 0.06051 -0.02169 -0.04285 0.00356 70 3S 0.01385 0.01593 -0.01742 -0.01386 0.00247 71 3PX 0.00397 -0.04195 0.00784 0.03718 -0.00353 72 3PY -0.00071 0.02789 -0.00033 -0.02218 0.00196 73 3PZ 0.01977 0.03871 -0.01252 -0.02313 0.00187 74 4XX 0.00639 0.00377 -0.00275 -0.00391 -0.00016 75 4YY -0.00161 -0.00109 0.00074 0.00119 -0.00007 76 4ZZ -0.00389 -0.00145 0.00224 0.00186 0.00014 77 4XY 0.00038 -0.00156 -0.00189 0.00098 0.00005 78 4XZ -0.00235 -0.00458 0.00115 0.00211 0.00007 79 4YZ 0.00168 0.00232 0.00026 0.00021 -0.00008 80 8 H 1S -0.02749 -0.02254 0.01069 0.00693 0.00073 81 2S -0.03277 -0.04294 0.01626 0.02357 -0.00068 82 9 C 1S -0.00191 0.00291 0.00120 -0.00259 0.00024 83 2S -0.00263 -0.00729 0.00026 0.00498 -0.00030 84 2PX -0.00496 0.01485 0.01266 0.00067 -0.00127 85 2PY -0.00301 -0.01430 -0.00282 0.01855 -0.00119 86 2PZ -0.00919 -0.02574 -0.00905 -0.00178 0.00139 87 3S -0.00973 -0.00299 0.00289 -0.00038 0.00013 88 3PX -0.00119 0.01712 0.00775 -0.00678 -0.00033 89 3PY -0.00634 0.01235 0.00361 -0.00139 0.00014 90 3PZ -0.00801 -0.01411 -0.00454 -0.00698 0.00142 91 4XX 0.00043 -0.00098 -0.00086 -0.00015 -0.00003 92 4YY 0.00088 0.00024 -0.00030 -0.00009 0.00002 93 4ZZ -0.00051 0.00054 0.00100 -0.00011 0.00000 94 4XY 0.00001 -0.00373 0.00080 0.00275 -0.00022 95 4XZ -0.00077 0.00234 0.00078 -0.00178 0.00009 96 4YZ 0.00202 0.00404 -0.00121 -0.00259 0.00017 97 10 H 1S 0.00796 0.02138 0.00249 -0.01045 0.00033 98 2S 0.00730 0.03645 0.00298 -0.02163 0.00129 99 11 H 1S 0.00684 0.00885 0.00887 -0.00707 0.00003 100 2S 0.01579 0.02051 0.00300 -0.01989 0.00000 101 12 H 1S 0.11157 0.00248 0.08502 -0.01080 -0.00811 102 2S 0.03260 -0.00816 0.07297 0.00333 -0.00547 103 13 C 1S 0.00063 -0.00005 -0.00297 -0.00497 0.00045 104 2S -0.00690 0.00391 0.00873 0.00965 -0.00095 105 2PX 0.01494 0.01466 -0.02169 0.02705 -0.00047 106 2PY -0.02630 0.01498 0.01261 0.01784 -0.00243 107 2PZ -0.01129 0.00689 -0.01256 0.01018 -0.00109 108 3S -0.00944 -0.02905 0.02681 0.03637 -0.00264 109 3PX 0.01044 0.00963 -0.01197 0.01674 0.00002 110 3PY -0.01954 0.00004 0.01613 0.01327 -0.00159 111 3PZ -0.00764 0.00018 -0.00304 0.01047 -0.00061 112 4XX -0.00068 -0.00402 0.00000 0.00058 -0.00003 113 4YY 0.00049 0.00173 -0.00037 -0.00042 0.00006 114 4ZZ 0.00034 0.00215 0.00033 -0.00125 0.00010 115 4XY 0.00074 -0.00167 0.00002 -0.00246 -0.00019 116 4XZ -0.00067 0.00002 -0.00076 0.00127 -0.00006 117 4YZ 0.00239 -0.00205 -0.00053 -0.00114 0.00022 118 14 H 1S 0.01433 0.00148 0.00439 -0.00934 0.00148 119 2S 0.01287 0.01139 0.00184 -0.01853 0.00239 120 15 H 1S -0.00714 -0.02215 0.00996 -0.01260 -0.00032 121 2S -0.00384 -0.02883 0.00251 -0.01211 -0.00043 122 16 C 1S 0.00108 0.00169 0.00483 0.00524 -0.00217 123 2S 0.01380 -0.01259 -0.01502 -0.01805 0.00325 124 2PX 0.06880 -0.04389 -0.00852 -0.05917 -0.00835 125 2PY 0.03174 -0.03957 -0.01131 -0.02975 0.00373 126 2PZ 0.09340 -0.03897 -0.01734 -0.04187 0.00582 127 3S -0.00960 0.01345 -0.02718 -0.03145 0.00542 128 3PX 0.01393 -0.02375 -0.00357 -0.02816 -0.00302 129 3PY 0.00117 -0.02541 -0.00175 -0.00868 0.00205 130 3PZ 0.02437 -0.02247 -0.00470 -0.01694 0.00314 131 4XX 0.00363 0.00668 -0.00209 -0.00403 0.00072 132 4YY -0.00155 -0.00045 0.00350 0.00121 -0.00030 133 4ZZ -0.00028 -0.00567 -0.00006 0.00431 -0.00057 134 4XY 0.00384 -0.00178 0.00226 -0.00329 -0.00043 135 4XZ 0.00794 -0.00103 -0.00120 -0.00202 -0.00031 136 4YZ 0.00518 -0.00284 0.00178 -0.00106 0.00007 137 17 H 1S -0.03973 -0.00861 -0.00045 0.01726 -0.00315 138 2S -0.04434 -0.02827 0.00503 0.03715 -0.00459 139 18 H 1S -0.01004 0.02695 -0.01210 0.00690 0.00852 140 2S -0.00441 0.04469 -0.01397 -0.00203 0.00744 141 19 O 1S 0.00144 0.00263 0.00207 -0.00641 0.00006 142 2S 0.00391 -0.00682 -0.00694 0.01294 -0.00007 143 2PX 0.04870 0.04551 -0.02806 -0.03116 -0.00328 144 2PY -0.02110 0.01180 -0.00719 0.01289 0.00016 145 2PZ -0.09213 -0.03824 0.05303 0.04298 0.00251 146 3S -0.02043 -0.02385 -0.00111 0.02508 -0.00018 147 3PX 0.04106 0.03456 -0.02404 -0.02365 -0.00191 148 3PY -0.00960 0.01157 -0.00613 0.00743 -0.00012 149 3PZ -0.06530 -0.03392 0.03855 0.03639 0.00158 150 4XX 0.00033 0.00300 -0.00034 -0.00159 0.00023 151 4YY 0.00178 -0.00115 0.00060 -0.00051 -0.00007 152 4ZZ 0.00200 -0.00059 -0.00102 0.00014 -0.00017 153 4XY -0.00204 -0.00209 0.00096 0.00127 0.00014 154 4XZ -0.00053 -0.00173 0.00002 0.00067 0.00003 155 4YZ 0.00375 0.00076 -0.00165 -0.00120 -0.00017 156 20 O 1S 0.00457 -0.00208 -0.00260 0.00092 -0.00012 157 2S -0.01157 0.00614 0.00614 -0.00469 0.00034 158 2PX 0.01282 -0.00674 -0.01518 0.00523 -0.00028 159 2PY -0.00840 0.00804 -0.00076 -0.00886 0.00028 160 2PZ -0.00223 0.00040 0.01152 0.00888 -0.00064 161 3S -0.00785 0.01129 0.00441 0.00202 -0.00003 162 3PX 0.00781 -0.00337 -0.01145 -0.00045 0.00008 163 3PY -0.00526 0.00638 -0.00116 -0.00584 0.00023 164 3PZ -0.00102 0.00407 0.00956 0.00421 -0.00059 165 4XX -0.00078 -0.00131 0.00004 0.00027 0.00006 166 4YY -0.00018 0.00066 0.00002 -0.00119 0.00002 167 4ZZ 0.00069 0.00124 -0.00035 -0.00071 -0.00001 168 4XY 0.00056 0.00016 -0.00050 -0.00023 0.00001 169 4XZ 0.00010 0.00064 0.00005 -0.00038 -0.00001 170 4YZ 0.00019 0.00054 0.00017 -0.00034 0.00004 171 21 C 1S -0.00368 -0.00193 0.00126 0.00180 0.00012 172 2S 0.00582 0.00377 -0.00123 -0.00621 -0.00003 173 2PX -0.01153 -0.00373 0.00221 0.01195 0.00057 174 2PY 0.01393 0.01392 0.00028 -0.01122 -0.00046 175 2PZ 0.00544 -0.00371 -0.00570 0.00117 -0.00027 176 3S 0.00443 0.00691 -0.00086 -0.00892 0.00036 177 3PX -0.00017 -0.00163 -0.00249 0.00283 0.00001 178 3PY 0.00332 0.01832 -0.00133 -0.01093 0.00026 179 3PZ -0.00744 -0.00652 0.00363 0.00588 0.00012 180 4XX -0.00272 -0.00165 0.00215 0.00123 0.00011 181 4YY 0.00080 0.00111 -0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 0.00018 -0.00126 -0.00035 -0.00006 183 4XY -0.00033 0.00147 -0.00048 -0.00065 0.00003 184 4XZ 0.00332 0.00067 -0.00188 -0.00154 -0.00013 185 4YZ -0.00359 -0.00202 0.00136 0.00160 0.00013 186 22 H 1S -0.01620 -0.00530 0.01053 0.00920 0.00061 187 2S -0.02884 -0.01287 0.01947 0.01837 0.00067 188 23 H 1S 0.01209 0.00158 -0.00876 -0.00402 -0.00031 189 2S 0.02085 0.00651 -0.01474 -0.00777 -0.00056 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00083 0.00134 28 4XY 0.00016 -0.00014 0.00038 29 4XZ -0.00034 -0.00007 -0.00002 0.00090 30 4YZ -0.00008 -0.00006 0.00024 0.00012 0.00071 31 3 C 1S -0.00079 -0.00044 0.00018 0.00002 -0.00037 32 2S 0.00055 -0.00001 -0.00039 0.00047 0.00055 33 2PX 0.00141 0.00073 -0.00017 -0.00135 0.00099 34 2PY 0.00117 -0.00036 -0.00082 0.00009 0.00066 35 2PZ -0.00177 0.00002 0.00109 0.00096 0.00217 36 3S 0.00058 0.00039 -0.00050 0.00045 0.00199 37 3PX 0.00113 0.00100 0.00039 -0.00136 0.00057 38 3PY -0.00026 -0.00042 -0.00061 0.00046 0.00084 39 3PZ -0.00130 0.00006 0.00089 0.00148 0.00190 40 4XX -0.00005 0.00011 -0.00008 -0.00005 -0.00002 41 4YY 0.00037 -0.00018 0.00010 -0.00001 -0.00011 42 4ZZ -0.00018 0.00007 0.00000 -0.00011 0.00007 43 4XY -0.00010 0.00000 -0.00018 0.00011 -0.00008 44 4XZ -0.00001 -0.00011 -0.00011 0.00039 -0.00003 45 4YZ 0.00011 -0.00007 -0.00008 0.00003 -0.00021 46 4 C 1S -0.00185 0.00103 0.00017 0.00043 0.00123 47 2S 0.00428 -0.00218 -0.00048 -0.00068 -0.00226 48 2PX 0.00018 -0.00229 -0.00264 0.00707 0.00037 49 2PY 0.00989 -0.00349 -0.00132 -0.00076 -0.00717 50 2PZ -0.00142 0.00131 0.00153 -0.00333 0.00061 51 3S 0.00641 -0.00234 -0.00039 -0.00340 -0.00410 52 3PX 0.00066 -0.00170 -0.00147 0.00530 0.00031 53 3PY 0.00506 -0.00134 -0.00021 -0.00078 -0.00249 54 3PZ -0.00003 -0.00003 0.00093 -0.00191 0.00173 55 4XX -0.00018 0.00002 0.00005 0.00005 0.00020 56 4YY -0.00003 0.00017 -0.00007 0.00008 -0.00038 57 4ZZ -0.00025 0.00009 -0.00001 -0.00001 0.00028 58 4XY 0.00002 -0.00023 -0.00017 0.00047 0.00009 59 4XZ -0.00012 -0.00001 0.00005 0.00007 0.00005 60 4YZ 0.00015 0.00012 0.00015 -0.00009 0.00029 61 5 H 1S -0.00556 0.00659 0.00010 0.00402 0.00406 62 2S -0.00527 0.00408 0.00095 0.00382 0.00629 63 6 H 1S -0.00253 0.00052 0.00010 -0.00007 0.00104 64 2S -0.00367 0.00154 0.00001 -0.00003 0.00036 65 7 C 1S 0.00008 -0.00041 0.00011 0.00101 -0.00033 66 2S -0.00132 0.00005 -0.00072 -0.00281 0.00076 67 2PX 0.00200 -0.00061 0.00214 0.00601 -0.00200 68 2PY -0.00199 0.00069 0.00057 -0.00293 -0.00008 69 2PZ -0.00090 -0.00119 -0.00182 -0.00182 0.00168 70 3S -0.00286 0.00019 -0.00121 -0.00361 0.00034 71 3PX 0.00204 -0.00070 0.00115 0.00414 -0.00204 72 3PY 0.00003 -0.00085 -0.00007 -0.00154 0.00065 73 3PZ -0.00072 -0.00039 -0.00128 -0.00210 0.00043 74 4XX 0.00001 -0.00010 0.00002 0.00029 0.00009 75 4YY 0.00015 0.00002 0.00001 -0.00009 0.00000 76 4ZZ -0.00003 0.00004 0.00003 0.00001 -0.00010 77 4XY -0.00011 0.00014 -0.00001 -0.00024 0.00002 78 4XZ -0.00007 0.00016 0.00011 -0.00027 -0.00001 79 4YZ 0.00014 -0.00021 0.00003 0.00044 -0.00005 80 8 H 1S -0.00119 0.00145 0.00043 -0.00289 -0.00033 81 2S -0.00045 0.00205 0.00066 -0.00206 -0.00100 82 9 C 1S -0.00007 0.00001 0.00027 0.00049 -0.00025 83 2S 0.00036 0.00038 -0.00025 -0.00107 0.00040 84 2PX 0.00064 -0.00194 0.00123 0.00619 -0.00130 85 2PY 0.00103 -0.00083 -0.00074 0.00141 0.00016 86 2PZ -0.00063 0.00185 -0.00073 -0.00555 0.00105 87 3S 0.00170 0.00004 -0.00048 -0.00208 0.00116 88 3PX 0.00053 -0.00198 0.00048 0.00506 -0.00053 89 3PY 0.00098 -0.00133 -0.00017 0.00188 0.00013 90 3PZ -0.00051 0.00116 -0.00049 -0.00352 0.00100 91 4XX -0.00004 0.00004 0.00002 -0.00011 0.00003 92 4YY -0.00001 -0.00003 -0.00003 -0.00004 0.00003 93 4ZZ 0.00001 -0.00004 0.00007 0.00023 -0.00008 94 4XY 0.00012 -0.00002 0.00009 0.00026 -0.00010 95 4XZ -0.00006 0.00003 0.00008 -0.00006 0.00001 96 4YZ -0.00007 -0.00005 -0.00009 -0.00011 0.00008 97 10 H 1S -0.00020 -0.00034 0.00021 0.00086 -0.00012 98 2S -0.00042 -0.00109 0.00013 0.00196 -0.00006 99 11 H 1S 0.00087 -0.00035 0.00061 -0.00011 -0.00036 100 2S 0.00156 -0.00131 0.00078 0.00002 -0.00046 101 12 H 1S 0.01662 -0.01016 0.00237 -0.00185 -0.00063 102 2S 0.01575 -0.00812 0.00162 -0.00344 -0.00082 103 13 C 1S -0.00142 0.00046 -0.00079 0.00011 -0.00080 104 2S 0.00319 -0.00115 0.00142 -0.00021 0.00154 105 2PX 0.00069 -0.00134 0.00048 0.00108 0.00075 106 2PY 0.00808 -0.00239 0.00547 -0.00207 0.00493 107 2PZ 0.00084 -0.00022 0.00059 0.00078 0.00059 108 3S 0.00575 -0.00201 0.00198 -0.00035 0.00156 109 3PX -0.00022 -0.00032 0.00015 0.00028 0.00036 110 3PY 0.00556 -0.00155 0.00250 -0.00257 0.00195 111 3PZ 0.00032 0.00032 0.00042 0.00025 0.00007 112 4XX -0.00010 0.00014 -0.00020 -0.00013 -0.00011 113 4YY 0.00009 -0.00005 0.00026 0.00024 0.00023 114 4ZZ -0.00023 0.00001 -0.00012 0.00004 -0.00014 115 4XY -0.00016 0.00019 0.00005 0.00006 0.00017 116 4XZ 0.00006 -0.00004 0.00001 0.00006 0.00001 117 4YZ -0.00012 -0.00025 0.00011 0.00007 0.00011 118 14 H 1S -0.00152 -0.00049 -0.00075 0.00039 -0.00062 119 2S -0.00248 -0.00056 -0.00054 0.00038 -0.00067 120 15 H 1S -0.00102 0.00149 -0.00087 -0.00039 -0.00054 121 2S -0.00202 0.00252 -0.00114 -0.00119 -0.00035 122 16 C 1S 0.00156 -0.00143 -0.00238 -0.00437 -0.00280 123 2S -0.00345 0.00169 0.00462 0.00809 0.00538 124 2PX -0.00282 0.00375 0.00337 0.00315 0.00632 125 2PY -0.00944 0.00316 -0.00344 0.00565 -0.00256 126 2PZ -0.00290 -0.00993 0.00553 0.00345 0.00441 127 3S -0.00724 0.00263 0.00421 0.01029 0.00641 128 3PX -0.00228 0.00258 0.00160 0.00109 0.00361 129 3PY -0.00365 0.00115 -0.00156 0.00312 -0.00078 130 3PZ -0.00214 -0.00367 0.00259 0.00117 0.00221 131 4XX -0.00025 -0.00050 -0.00023 0.00024 -0.00007 132 4YY 0.00084 -0.00035 0.00017 -0.00032 0.00012 133 4ZZ -0.00041 0.00080 -0.00011 -0.00005 -0.00032 134 4XY 0.00024 -0.00003 0.00014 0.00001 0.00019 135 4XZ -0.00014 -0.00018 0.00017 0.00018 0.00010 136 4YZ 0.00018 -0.00051 0.00025 -0.00001 0.00011 137 17 H 1S -0.00269 0.00875 -0.00196 0.00197 -0.00112 138 2S -0.00207 0.00871 -0.00230 -0.00141 -0.00287 139 18 H 1S -0.00239 -0.00292 -0.00078 0.00297 -0.00156 140 2S -0.00166 -0.00322 -0.00206 0.00037 -0.00201 141 19 O 1S 0.00031 0.00003 -0.00009 0.00002 0.00011 142 2S -0.00072 -0.00014 0.00028 -0.00003 -0.00026 143 2PX 0.00077 -0.00034 -0.00102 0.00068 0.00025 144 2PY 0.00000 -0.00011 0.00006 0.00041 -0.00032 145 2PZ 0.00015 0.00078 0.00019 -0.00164 -0.00033 146 3S -0.00078 0.00104 0.00071 -0.00046 0.00033 147 3PX 0.00033 -0.00043 -0.00084 0.00008 0.00012 148 3PY 0.00010 -0.00035 -0.00010 0.00087 -0.00035 149 3PZ 0.00028 0.00031 0.00031 -0.00070 -0.00054 150 4XX -0.00008 -0.00007 -0.00009 -0.00016 0.00002 151 4YY 0.00004 -0.00002 0.00001 -0.00008 -0.00002 152 4ZZ 0.00001 -0.00003 0.00003 0.00015 -0.00008 153 4XY -0.00002 0.00001 0.00002 0.00003 0.00001 154 4XZ -0.00005 0.00005 0.00005 -0.00011 0.00001 155 4YZ 0.00004 -0.00006 0.00001 0.00017 0.00001 156 20 O 1S -0.00012 -0.00010 -0.00009 -0.00001 0.00003 157 2S 0.00021 0.00019 0.00022 -0.00001 0.00002 158 2PX -0.00017 0.00013 -0.00113 -0.00181 0.00051 159 2PY -0.00052 0.00023 0.00053 -0.00036 -0.00004 160 2PZ 0.00104 -0.00054 0.00061 0.00291 -0.00067 161 3S 0.00004 0.00037 0.00019 -0.00034 -0.00034 162 3PX -0.00017 0.00021 -0.00088 -0.00170 0.00056 163 3PY -0.00054 0.00038 0.00043 -0.00067 -0.00006 164 3PZ 0.00085 -0.00068 0.00053 0.00291 -0.00055 165 4XX -0.00001 0.00007 -0.00002 -0.00018 0.00003 166 4YY -0.00001 0.00001 0.00003 -0.00004 0.00002 167 4ZZ 0.00000 -0.00008 -0.00001 0.00017 -0.00001 168 4XY -0.00003 0.00002 -0.00002 -0.00010 0.00002 169 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 170 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00001 171 21 C 1S 0.00016 0.00000 0.00009 0.00028 -0.00002 172 2S -0.00029 0.00021 -0.00009 -0.00103 0.00011 173 2PX -0.00007 -0.00019 0.00001 0.00039 -0.00014 174 2PY 0.00011 -0.00036 -0.00032 0.00031 0.00006 175 2PZ 0.00020 0.00013 0.00026 0.00035 -0.00013 176 3S -0.00018 0.00015 -0.00023 -0.00132 0.00028 177 3PX -0.00014 0.00032 0.00005 -0.00112 -0.00004 178 3PY -0.00009 -0.00034 -0.00020 0.00033 0.00009 179 3PZ 0.00009 0.00010 0.00030 0.00019 -0.00027 180 4XX 0.00000 -0.00001 0.00007 0.00008 -0.00004 181 4YY 0.00002 0.00000 -0.00007 -0.00004 0.00001 182 4ZZ 0.00000 -0.00003 0.00001 0.00008 -0.00002 183 4XY 0.00001 -0.00002 0.00002 0.00005 -0.00001 184 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00003 185 4YZ -0.00004 0.00006 0.00000 -0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 0.00014 0.00018 -0.00016 187 2S 0.00015 -0.00040 0.00043 0.00174 -0.00049 188 23 H 1S -0.00002 0.00003 0.00004 -0.00001 0.00002 189 2S -0.00005 -0.00026 -0.00022 0.00094 0.00021 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.06108 0.32601 33 2PX -0.00137 -0.00135 0.34895 34 2PY 0.00186 0.00372 -0.01259 0.41139 35 2PZ -0.00409 0.00570 0.03323 0.01965 0.39186 36 3S -0.19677 0.28868 0.04142 -0.00160 0.00462 37 3PX -0.00513 0.00814 0.20157 0.02642 -0.03981 38 3PY -0.00719 -0.00824 0.02144 0.13270 0.01205 39 3PZ 0.00797 -0.01693 -0.04362 -0.00315 0.16555 40 4XX -0.01165 -0.01268 0.00008 0.00550 -0.00825 41 4YY -0.01845 0.00165 0.00442 -0.02175 -0.00237 42 4ZZ -0.01376 -0.00746 -0.00382 0.00996 0.00779 43 4XY 0.00144 -0.00305 0.00713 0.00232 0.00298 44 4XZ -0.00268 0.00572 0.00067 0.00586 -0.00628 45 4YZ -0.00106 0.00231 0.00357 0.00096 0.01163 46 4 C 1S 0.01820 -0.03388 -0.01248 -0.03914 -0.06920 47 2S -0.03656 0.06338 0.02889 0.07809 0.14401 48 2PX 0.01017 -0.01982 0.18249 0.00826 -0.15744 49 2PY 0.03660 -0.07636 -0.00837 -0.05066 -0.15689 50 2PZ 0.07344 -0.14774 -0.12423 -0.15362 -0.18244 51 3S 0.00947 0.01599 0.01396 0.09103 0.06288 52 3PX -0.00716 0.00750 0.12105 0.02348 -0.07217 53 3PY 0.00664 -0.01372 0.00595 0.00956 -0.08828 54 3PZ 0.00572 -0.03328 -0.06024 -0.05155 -0.01035 55 4XX 0.00197 -0.00391 -0.00460 -0.00268 -0.00489 56 4YY 0.00121 -0.00333 -0.00045 -0.01327 -0.00352 57 4ZZ -0.00362 0.00683 0.00425 0.00905 -0.00331 58 4XY -0.00128 0.00250 -0.00553 -0.00056 0.00434 59 4XZ -0.00125 0.00243 -0.00985 0.00317 0.00244 60 4YZ -0.00482 0.00896 0.00406 -0.00230 0.00890 61 5 H 1S -0.00745 0.01733 -0.00073 0.01537 0.03355 62 2S -0.01207 0.02472 -0.00396 0.03065 0.06995 63 6 H 1S 0.01303 -0.02811 -0.00994 -0.00382 -0.04387 64 2S 0.01856 -0.03297 -0.02490 0.00037 -0.09601 65 7 C 1S -0.00087 0.00340 0.00345 0.00462 -0.00223 66 2S 0.00284 -0.00361 -0.00871 -0.00684 0.00600 67 2PX -0.00614 0.01795 0.00239 0.00664 -0.00500 68 2PY -0.00131 0.00281 0.01762 0.01472 -0.00875 69 2PZ 0.00598 -0.01530 -0.01206 -0.00694 0.00835 70 3S -0.00273 -0.01789 -0.00114 -0.04083 -0.00819 71 3PX -0.00469 0.01285 0.00853 0.00807 -0.02081 72 3PY 0.00257 0.00144 -0.01041 0.01209 0.01393 73 3PZ 0.00230 -0.01589 -0.00856 -0.00736 -0.00722 74 4XX -0.00010 0.00008 -0.00067 0.00035 0.00020 75 4YY 0.00014 -0.00011 0.00040 -0.00008 -0.00049 76 4ZZ -0.00016 0.00093 -0.00007 0.00083 -0.00005 77 4XY -0.00029 0.00009 0.00546 0.00217 -0.00308 78 4XZ -0.00012 0.00031 0.00234 0.00092 -0.00171 79 4YZ 0.00042 -0.00030 -0.00522 -0.00158 0.00311 80 8 H 1S -0.00232 0.00538 0.01953 0.00854 -0.01188 81 2S -0.00405 0.00722 0.03566 0.01617 -0.03080 82 9 C 1S -0.00178 0.00203 -0.01014 -0.00432 0.00361 83 2S 0.00088 -0.01175 0.01512 0.00318 -0.00712 84 2PX 0.00337 -0.00217 -0.09617 -0.03273 0.05344 85 2PY -0.00036 0.00341 -0.02837 -0.01780 0.01151 86 2PZ -0.00708 0.00896 0.08499 0.02216 -0.05580 87 3S 0.01627 -0.00059 0.03824 0.03809 0.00095 88 3PX -0.00364 0.00783 -0.05824 -0.02307 0.04996 89 3PY 0.00003 0.00570 -0.03775 0.00623 0.02707 90 3PZ 0.00155 0.00701 0.05985 0.01612 -0.01994 91 4XX -0.00145 0.00260 0.00450 0.00217 -0.00488 92 4YY -0.00025 -0.00060 -0.00146 -0.00225 0.00099 93 4ZZ -0.00002 -0.00077 -0.00198 -0.00006 0.00252 94 4XY -0.00060 0.00158 0.00189 -0.00082 -0.00154 95 4XZ 0.00108 -0.00262 -0.00601 -0.00199 0.00294 96 4YZ 0.00072 -0.00176 -0.00142 0.00062 0.00120 97 10 H 1S 0.00589 -0.01361 -0.02038 -0.00124 0.02040 98 2S 0.00655 -0.01226 -0.04792 -0.01064 0.04126 99 11 H 1S -0.05974 0.11313 0.03567 -0.26354 -0.01521 100 2S -0.01318 0.02654 0.02583 -0.24292 0.00122 101 12 H 1S -0.00248 0.00754 0.00733 0.00905 -0.00837 102 2S -0.00361 0.01354 0.02065 0.02463 -0.02720 103 13 C 1S 0.01244 -0.02357 0.03607 -0.02998 0.04416 104 2S -0.02396 0.03949 -0.07420 0.05501 -0.09016 105 2PX -0.04790 0.10348 -0.10579 0.09324 -0.15608 106 2PY 0.02375 -0.04949 0.08845 -0.03187 0.07091 107 2PZ -0.04592 0.09406 -0.13905 0.08292 -0.13093 108 3S 0.00574 0.02217 -0.05713 0.11779 -0.11982 109 3PX -0.00940 0.03226 -0.05668 0.04712 -0.07740 110 3PY 0.00508 -0.00884 0.04983 0.00331 0.03350 111 3PZ -0.00844 0.03021 -0.07258 0.04277 -0.05938 112 4XX -0.00124 0.00156 0.00791 0.00281 -0.00508 113 4YY 0.00066 -0.00218 0.00160 -0.00988 0.00164 114 4ZZ -0.00153 0.00225 -0.00636 0.00273 0.00848 115 4XY 0.00307 -0.00570 0.00321 0.00243 0.00650 116 4XZ -0.00455 0.00898 -0.00379 0.00623 -0.00419 117 4YZ 0.00296 -0.00534 0.00633 0.00254 0.00393 118 14 H 1S 0.00836 -0.01923 0.00781 -0.00216 0.03479 119 2S 0.01324 -0.02578 -0.00586 -0.01065 0.08285 120 15 H 1S 0.00784 -0.02317 0.02370 -0.00466 0.01467 121 2S 0.01198 -0.02844 0.06285 -0.00793 0.01757 122 16 C 1S -0.00188 0.00452 -0.00258 0.00947 -0.00507 123 2S 0.00482 -0.00915 0.01152 -0.01815 0.01179 124 2PX 0.00233 -0.01074 0.01516 -0.00543 0.01074 125 2PY -0.01008 0.02606 -0.02638 0.03533 -0.01528 126 2PZ 0.00332 -0.00980 0.00895 -0.00623 0.01170 127 3S -0.00249 -0.01275 -0.02497 -0.07999 0.03943 128 3PX -0.00056 -0.00525 0.01174 -0.00077 0.01384 129 3PY -0.00694 0.02183 -0.01114 0.05358 -0.01823 130 3PZ -0.00008 -0.00677 0.00008 -0.00806 0.01469 131 4XX 0.00016 -0.00042 -0.00365 -0.00128 0.00196 132 4YY -0.00049 0.00081 0.00065 0.00189 -0.00247 133 4ZZ -0.00026 0.00065 0.00200 0.00081 -0.00116 134 4XY 0.00116 -0.00266 0.00330 -0.00360 0.00442 135 4XZ 0.00026 -0.00086 0.00015 -0.00083 0.00124 136 4YZ 0.00106 -0.00215 0.00485 -0.00279 0.00362 137 17 H 1S -0.00412 0.01082 -0.00465 0.01090 -0.01587 138 2S -0.00541 0.01200 -0.00031 0.02098 -0.02861 139 18 H 1S -0.00199 0.00839 -0.02437 0.00437 -0.00381 140 2S -0.00264 0.00790 -0.03233 0.01229 -0.00476 141 19 O 1S 0.00002 -0.00145 -0.00291 -0.00133 0.00101 142 2S -0.00038 0.00284 0.00860 0.00304 -0.00527 143 2PX 0.00122 -0.00718 -0.00222 -0.00519 0.00202 144 2PY 0.00050 -0.00170 -0.00768 -0.00657 0.00397 145 2PZ -0.00102 0.00620 -0.00800 -0.00389 0.00418 146 3S 0.00101 0.00704 0.01490 0.00945 0.00560 147 3PX 0.00035 -0.00720 0.00157 -0.00442 -0.00312 148 3PY 0.00002 -0.00141 -0.00583 -0.00675 0.00124 149 3PZ -0.00184 0.00706 -0.00302 -0.00182 -0.00072 150 4XX 0.00036 -0.00081 -0.00128 -0.00060 0.00032 151 4YY -0.00018 -0.00013 0.00076 -0.00003 -0.00104 152 4ZZ -0.00033 0.00024 0.00126 0.00029 -0.00124 153 4XY 0.00006 0.00026 -0.00034 -0.00010 0.00031 154 4XZ -0.00003 0.00020 0.00061 0.00015 -0.00021 155 4YZ 0.00003 -0.00005 -0.00071 -0.00019 0.00044 156 20 O 1S -0.00086 0.00337 0.01007 0.00120 -0.00238 157 2S 0.00268 -0.00668 -0.02195 -0.00203 0.00742 158 2PX -0.00889 0.01756 0.06628 0.01290 -0.02472 159 2PY -0.00038 -0.00094 -0.00085 -0.00424 0.00146 160 2PZ 0.00866 -0.01317 -0.06209 -0.01558 0.02921 161 3S 0.00061 -0.01746 -0.05591 -0.00874 0.00523 162 3PX -0.00484 0.01409 0.05226 0.01129 -0.01698 163 3PY 0.00011 -0.00345 -0.00650 -0.00475 0.00072 164 3PZ 0.00749 -0.00983 -0.05298 -0.01507 0.02888 165 4XX -0.00003 0.00044 0.00442 0.00134 -0.00168 166 4YY 0.00025 0.00059 -0.00045 -0.00067 0.00094 167 4ZZ 0.00030 0.00092 -0.00040 0.00037 0.00115 168 4XY -0.00038 0.00095 0.00295 0.00044 -0.00067 169 4XZ 0.00027 -0.00084 -0.00236 -0.00032 0.00077 170 4YZ 0.00036 -0.00061 -0.00133 0.00013 0.00079 171 21 C 1S 0.00027 0.00024 -0.00298 -0.00030 0.00114 172 2S -0.00037 -0.00033 0.00788 0.00138 -0.00187 173 2PX 0.00136 -0.00248 -0.01145 -0.00154 0.00334 174 2PY 0.00231 -0.00450 -0.02133 -0.00326 0.00770 175 2PZ -0.00019 0.00111 -0.00274 -0.00073 0.00114 176 3S -0.00011 -0.00143 0.01460 0.00083 -0.00543 177 3PX 0.00091 -0.00222 -0.00299 -0.00133 0.00394 178 3PY 0.00177 -0.00297 -0.02403 -0.00634 0.01165 179 3PZ 0.00031 -0.00114 -0.01039 -0.00087 0.00566 180 4XX 0.00038 -0.00037 -0.00278 -0.00051 0.00110 181 4YY -0.00008 0.00011 0.00156 0.00022 -0.00039 182 4ZZ -0.00012 0.00031 0.00053 0.00017 -0.00010 183 4XY 0.00018 -0.00052 -0.00176 -0.00062 0.00084 184 4XZ -0.00032 0.00043 0.00163 0.00015 -0.00077 185 4YZ -0.00046 0.00087 0.00279 0.00053 -0.00119 186 22 H 1S 0.00153 -0.00249 -0.01279 -0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 -0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 0.00104 -0.00240 189 2S -0.00194 0.00386 0.01247 0.00334 -0.00851 36 37 38 39 40 36 3S 0.29353 37 3PX 0.03134 0.13459 38 3PY 0.00441 0.02085 0.05435 39 3PZ -0.02127 -0.05105 -0.00138 0.08688 40 4XX -0.01007 0.00215 0.00209 -0.00292 0.00127 41 4YY 0.00408 0.00070 -0.00642 -0.00124 -0.00040 42 4ZZ -0.00795 -0.00300 0.00273 0.00383 0.00022 43 4XY -0.00191 0.00336 0.00167 0.00000 0.00012 44 4XZ 0.00466 0.00247 0.00207 -0.00273 0.00009 45 4YZ 0.00247 0.00016 0.00083 0.00367 -0.00033 46 4 C 1S -0.01204 0.00123 -0.01122 -0.01450 0.00275 47 2S 0.03990 -0.00105 0.02913 0.03845 -0.00570 48 2PX -0.00233 0.13404 0.01793 -0.08769 0.00647 49 2PY -0.05279 0.00030 -0.00610 -0.07190 0.00276 50 2PZ -0.16228 -0.05751 -0.06277 -0.04941 0.00709 51 3S -0.02057 0.00534 0.01666 0.00407 -0.00163 52 3PX 0.01948 0.08767 0.01808 -0.04372 0.00328 53 3PY -0.00713 0.01720 0.00191 -0.04173 0.00219 54 3PZ -0.03123 -0.03953 -0.01564 0.00713 0.00056 55 4XX -0.00338 -0.00206 -0.00127 -0.00047 0.00031 56 4YY -0.00245 -0.00142 -0.00390 -0.00120 -0.00012 57 4ZZ 0.00650 0.00442 0.00289 -0.00262 0.00007 58 4XY 0.00289 -0.00489 0.00013 0.00337 -0.00022 59 4XZ -0.00010 -0.00561 -0.00002 0.00237 -0.00014 60 4YZ 0.01073 0.00132 -0.00060 0.00332 -0.00052 61 5 H 1S 0.03976 -0.00069 0.00619 0.02891 -0.00008 62 2S 0.04600 -0.00681 0.01435 0.04555 -0.00094 63 6 H 1S -0.05137 0.00537 -0.00706 -0.01815 0.00274 64 2S -0.05570 0.00627 -0.00968 -0.03605 0.00426 65 7 C 1S -0.00191 0.00291 -0.00119 -0.00259 0.00024 66 2S -0.00263 -0.00729 -0.00026 0.00498 -0.00030 67 2PX -0.00497 0.01484 -0.01266 0.00068 -0.00127 68 2PY 0.00301 0.01430 -0.00281 -0.01855 0.00119 69 2PZ -0.00919 -0.02573 0.00905 -0.00178 0.00139 70 3S -0.00974 -0.00298 -0.00289 -0.00039 0.00013 71 3PX -0.00120 0.01711 -0.00775 -0.00678 -0.00033 72 3PY 0.00634 -0.01234 0.00361 0.00139 -0.00014 73 3PZ -0.00801 -0.01410 0.00454 -0.00698 0.00142 74 4XX 0.00043 -0.00098 0.00086 -0.00015 -0.00003 75 4YY 0.00088 0.00024 0.00030 -0.00009 0.00002 76 4ZZ -0.00051 0.00054 -0.00100 -0.00011 0.00000 77 4XY -0.00001 0.00373 0.00080 -0.00275 0.00022 78 4XZ -0.00077 0.00234 -0.00078 -0.00178 0.00009 79 4YZ -0.00202 -0.00404 -0.00121 0.00259 -0.00017 80 8 H 1S 0.00796 0.02138 -0.00249 -0.01045 0.00033 81 2S 0.00730 0.03645 -0.00298 -0.02163 0.00129 82 9 C 1S 0.00643 0.00004 -0.00140 0.00539 -0.00117 83 2S -0.00116 0.00216 0.00541 -0.00889 0.00203 84 2PX 0.00328 -0.06340 -0.00957 0.04567 -0.00413 85 2PY 0.00310 -0.01665 0.00035 0.02344 -0.00259 86 2PZ 0.03656 0.06052 0.02168 -0.04285 0.00356 87 3S 0.01384 0.01594 0.01741 -0.01386 0.00247 88 3PX 0.00397 -0.04197 -0.00784 0.03718 -0.00353 89 3PY 0.00071 -0.02789 -0.00033 0.02218 -0.00196 90 3PZ 0.01977 0.03872 0.01251 -0.02313 0.00187 91 4XX 0.00638 0.00377 0.00275 -0.00391 -0.00016 92 4YY -0.00161 -0.00109 -0.00074 0.00119 -0.00007 93 4ZZ -0.00388 -0.00145 -0.00224 0.00186 0.00014 94 4XY -0.00038 0.00156 -0.00189 -0.00098 -0.00005 95 4XZ -0.00235 -0.00458 -0.00115 0.00211 0.00007 96 4YZ -0.00168 -0.00232 0.00026 -0.00021 0.00008 97 10 H 1S -0.02748 -0.02254 -0.01069 0.00693 0.00073 98 2S -0.03275 -0.04294 -0.01625 0.02356 -0.00068 99 11 H 1S 0.11156 0.00248 -0.08502 -0.01080 -0.00811 100 2S 0.03261 -0.00816 -0.07297 0.00333 -0.00547 101 12 H 1S 0.00683 0.00885 -0.00887 -0.00707 0.00003 102 2S 0.01579 0.02052 -0.00300 -0.01990 0.00000 103 13 C 1S 0.00108 0.00169 -0.00483 0.00524 -0.00217 104 2S 0.01380 -0.01259 0.01502 -0.01805 0.00325 105 2PX 0.06879 -0.04388 0.00852 -0.05917 -0.00835 106 2PY -0.03176 0.03958 -0.01132 0.02975 -0.00373 107 2PZ 0.09340 -0.03897 0.01734 -0.04187 0.00581 108 3S -0.00960 0.01346 0.02719 -0.03146 0.00542 109 3PX 0.01393 -0.02374 0.00357 -0.02816 -0.00302 110 3PY -0.00118 0.02542 -0.00175 0.00868 -0.00205 111 3PZ 0.02438 -0.02246 0.00470 -0.01695 0.00314 112 4XX 0.00362 0.00668 0.00209 -0.00403 0.00072 113 4YY -0.00155 -0.00045 -0.00350 0.00121 -0.00030 114 4ZZ -0.00028 -0.00567 0.00007 0.00431 -0.00057 115 4XY -0.00384 0.00178 0.00226 0.00329 0.00043 116 4XZ 0.00794 -0.00103 0.00120 -0.00202 -0.00031 117 4YZ -0.00518 0.00285 0.00178 0.00106 -0.00007 118 14 H 1S -0.03973 -0.00861 0.00045 0.01726 -0.00315 119 2S -0.04434 -0.02828 -0.00503 0.03715 -0.00459 120 15 H 1S -0.01004 0.02696 0.01210 0.00690 0.00852 121 2S -0.00441 0.04470 0.01397 -0.00203 0.00744 122 16 C 1S 0.00063 -0.00005 0.00297 -0.00497 0.00045 123 2S -0.00690 0.00391 -0.00873 0.00965 -0.00095 124 2PX 0.01494 0.01466 0.02170 0.02705 -0.00047 125 2PY 0.02631 -0.01499 0.01261 -0.01784 0.00243 126 2PZ -0.01129 0.00689 0.01256 0.01018 -0.00109 127 3S -0.00945 -0.02906 -0.02681 0.03637 -0.00264 128 3PX 0.01044 0.00962 0.01197 0.01674 0.00002 129 3PY 0.01954 -0.00004 0.01613 -0.01327 0.00159 130 3PZ -0.00764 0.00018 0.00304 0.01048 -0.00061 131 4XX -0.00068 -0.00402 0.00000 0.00058 -0.00003 132 4YY 0.00049 0.00173 0.00037 -0.00042 0.00006 133 4ZZ 0.00034 0.00215 -0.00033 -0.00125 0.00010 134 4XY -0.00074 0.00167 0.00002 0.00246 0.00019 135 4XZ -0.00067 0.00003 0.00076 0.00127 -0.00006 136 4YZ -0.00239 0.00205 -0.00053 0.00114 -0.00022 137 17 H 1S 0.01434 0.00148 -0.00439 -0.00934 0.00148 138 2S 0.01287 0.01139 -0.00184 -0.01853 0.00239 139 18 H 1S -0.00714 -0.02215 -0.00996 -0.01260 -0.00032 140 2S -0.00384 -0.02882 -0.00251 -0.01210 -0.00043 141 19 O 1S 0.00457 -0.00208 0.00260 0.00092 -0.00012 142 2S -0.01157 0.00614 -0.00614 -0.00469 0.00034 143 2PX 0.01281 -0.00674 0.01517 0.00523 -0.00028 144 2PY 0.00840 -0.00805 -0.00076 0.00885 -0.00028 145 2PZ -0.00222 0.00039 -0.01151 0.00888 -0.00064 146 3S -0.00785 0.01129 -0.00441 0.00202 -0.00003 147 3PX 0.00781 -0.00337 0.01144 -0.00045 0.00008 148 3PY 0.00526 -0.00638 -0.00116 0.00584 -0.00023 149 3PZ -0.00102 0.00407 -0.00955 0.00421 -0.00059 150 4XX -0.00078 -0.00131 -0.00004 0.00027 0.00006 151 4YY -0.00018 0.00066 -0.00002 -0.00119 0.00002 152 4ZZ 0.00069 0.00124 0.00035 -0.00071 -0.00001 153 4XY -0.00056 -0.00016 -0.00050 0.00023 -0.00001 154 4XZ 0.00010 0.00064 -0.00005 -0.00038 -0.00001 155 4YZ -0.00019 -0.00054 0.00017 0.00034 -0.00004 156 20 O 1S 0.00144 0.00263 -0.00207 -0.00641 0.00006 157 2S 0.00391 -0.00682 0.00694 0.01294 -0.00008 158 2PX 0.04867 0.04552 0.02805 -0.03115 -0.00328 159 2PY 0.02110 -0.01179 -0.00718 -0.01288 -0.00016 160 2PZ -0.09209 -0.03825 -0.05302 0.04298 0.00250 161 3S -0.02042 -0.02385 0.00110 0.02508 -0.00019 162 3PX 0.04104 0.03457 0.02403 -0.02365 -0.00191 163 3PY 0.00960 -0.01157 -0.00613 -0.00743 0.00012 164 3PZ -0.06528 -0.03394 -0.03854 0.03639 0.00158 165 4XX 0.00033 0.00300 0.00034 -0.00159 0.00023 166 4YY 0.00178 -0.00115 -0.00060 -0.00051 -0.00007 167 4ZZ 0.00200 -0.00059 0.00102 0.00014 -0.00017 168 4XY 0.00204 0.00209 0.00096 -0.00127 -0.00014 169 4XZ -0.00053 -0.00173 -0.00002 0.00067 0.00003 170 4YZ -0.00375 -0.00076 -0.00165 0.00120 0.00017 171 21 C 1S -0.00367 -0.00194 -0.00126 0.00180 0.00012 172 2S 0.00581 0.00377 0.00123 -0.00621 -0.00003 173 2PX -0.01153 -0.00373 -0.00221 0.01195 0.00057 174 2PY -0.01392 -0.01392 0.00028 0.01122 0.00046 175 2PZ 0.00543 -0.00371 0.00570 0.00117 -0.00027 176 3S 0.00443 0.00691 0.00086 -0.00892 0.00036 177 3PX -0.00017 -0.00163 0.00249 0.00282 0.00001 178 3PY -0.00332 -0.01832 -0.00133 0.01093 -0.00026 179 3PZ -0.00744 -0.00652 -0.00362 0.00588 0.00012 180 4XX -0.00272 -0.00166 -0.00214 0.00123 0.00011 181 4YY 0.00080 0.00111 0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 0.00018 0.00126 -0.00035 -0.00006 183 4XY 0.00033 -0.00147 -0.00048 0.00065 -0.00003 184 4XZ 0.00332 0.00067 0.00188 -0.00154 -0.00013 185 4YZ 0.00359 0.00202 0.00136 -0.00160 -0.00013 186 22 H 1S -0.01619 -0.00530 -0.01053 0.00920 0.00061 187 2S -0.02883 -0.01288 -0.01947 0.01837 0.00067 188 23 H 1S 0.01209 0.00158 0.00876 -0.00402 -0.00031 189 2S 0.02083 0.00651 0.01474 -0.00777 -0.00056 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ -0.00034 -0.00007 0.00002 0.00090 45 4YZ 0.00008 0.00006 0.00024 -0.00012 0.00071 46 4 C 1S 0.00162 -0.00434 -0.00115 -0.00133 -0.00435 47 2S -0.00337 0.00759 0.00233 0.00236 0.00871 48 2PX 0.00018 -0.00511 0.00459 0.01199 -0.00393 49 2PY 0.01232 -0.00900 0.00024 -0.00174 0.00305 50 2PZ 0.00173 0.00395 -0.00387 -0.00221 -0.00980 51 3S -0.00546 0.00806 0.00182 0.00125 0.00542 52 3PX 0.00019 -0.00416 0.00308 0.00835 -0.00080 53 3PY 0.00297 -0.00397 -0.00027 0.00080 -0.00012 54 3PZ 0.00071 0.00238 -0.00168 -0.00240 -0.00183 55 4XX -0.00004 -0.00013 -0.00014 -0.00008 -0.00041 56 4YY 0.00096 -0.00047 -0.00005 -0.00026 0.00008 57 4ZZ -0.00069 0.00016 0.00002 0.00040 -0.00031 58 4XY 0.00013 -0.00017 0.00001 0.00009 0.00014 59 4XZ -0.00045 0.00046 -0.00021 0.00017 -0.00007 60 4YZ 0.00038 -0.00038 -0.00005 -0.00030 0.00039 61 5 H 1S -0.00253 0.00052 -0.00010 -0.00007 -0.00104 62 2S -0.00366 0.00154 -0.00001 -0.00002 -0.00036 63 6 H 1S -0.00556 0.00659 -0.00010 0.00402 -0.00406 64 2S -0.00527 0.00408 -0.00095 0.00382 -0.00629 65 7 C 1S -0.00007 0.00001 -0.00027 0.00049 0.00025 66 2S 0.00036 0.00038 0.00025 -0.00107 -0.00040 67 2PX 0.00064 -0.00194 -0.00123 0.00619 0.00130 68 2PY -0.00103 0.00083 -0.00074 -0.00141 0.00016 69 2PZ -0.00063 0.00185 0.00073 -0.00555 -0.00105 70 3S 0.00170 0.00004 0.00048 -0.00209 -0.00116 71 3PX 0.00053 -0.00198 -0.00048 0.00506 0.00053 72 3PY -0.00098 0.00133 -0.00017 -0.00188 0.00013 73 3PZ -0.00051 0.00116 0.00049 -0.00352 -0.00100 74 4XX -0.00004 0.00004 -0.00002 -0.00011 -0.00003 75 4YY -0.00001 -0.00003 0.00003 -0.00004 -0.00003 76 4ZZ 0.00001 -0.00004 -0.00007 0.00023 0.00008 77 4XY -0.00012 0.00002 0.00009 -0.00026 -0.00010 78 4XZ -0.00006 0.00003 -0.00008 -0.00006 -0.00001 79 4YZ 0.00007 0.00005 -0.00009 0.00011 0.00008 80 8 H 1S -0.00020 -0.00034 -0.00021 0.00086 0.00012 81 2S -0.00042 -0.00109 -0.00013 0.00197 0.00006 82 9 C 1S 0.00008 -0.00041 -0.00011 0.00101 0.00033 83 2S -0.00132 0.00005 0.00072 -0.00281 -0.00075 84 2PX 0.00200 -0.00061 -0.00214 0.00601 0.00200 85 2PY 0.00199 -0.00069 0.00057 0.00293 -0.00008 86 2PZ -0.00090 -0.00119 0.00182 -0.00182 -0.00168 87 3S -0.00286 0.00019 0.00121 -0.00361 -0.00034 88 3PX 0.00204 -0.00070 -0.00115 0.00414 0.00204 89 3PY -0.00003 0.00085 -0.00008 0.00154 0.00065 90 3PZ -0.00072 -0.00039 0.00128 -0.00210 -0.00043 91 4XX 0.00001 -0.00010 -0.00002 0.00029 -0.00009 92 4YY 0.00015 0.00002 -0.00001 -0.00009 0.00000 93 4ZZ -0.00003 0.00004 -0.00003 0.00001 0.00010 94 4XY 0.00011 -0.00014 -0.00001 0.00024 0.00002 95 4XZ -0.00007 0.00016 -0.00011 -0.00027 0.00001 96 4YZ -0.00014 0.00021 0.00003 -0.00044 -0.00005 97 10 H 1S -0.00118 0.00145 -0.00043 -0.00289 0.00033 98 2S -0.00045 0.00205 -0.00066 -0.00206 0.00100 99 11 H 1S 0.01662 -0.01016 -0.00237 -0.00185 0.00063 100 2S 0.01575 -0.00812 -0.00162 -0.00344 0.00082 101 12 H 1S 0.00087 -0.00035 -0.00061 -0.00011 0.00036 102 2S 0.00156 -0.00131 -0.00078 0.00002 0.00046 103 13 C 1S 0.00156 -0.00143 0.00239 -0.00437 0.00280 104 2S -0.00345 0.00169 -0.00462 0.00808 -0.00538 105 2PX -0.00282 0.00375 -0.00337 0.00314 -0.00632 106 2PY 0.00945 -0.00316 -0.00344 -0.00565 -0.00256 107 2PZ -0.00289 -0.00993 -0.00554 0.00345 -0.00441 108 3S -0.00724 0.00263 -0.00422 0.01029 -0.00641 109 3PX -0.00228 0.00258 -0.00160 0.00109 -0.00361 110 3PY 0.00365 -0.00115 -0.00156 -0.00312 -0.00078 111 3PZ -0.00214 -0.00367 -0.00259 0.00117 -0.00221 112 4XX -0.00025 -0.00050 0.00023 0.00024 0.00007 113 4YY 0.00084 -0.00035 -0.00017 -0.00032 -0.00012 114 4ZZ -0.00041 0.00080 0.00011 -0.00005 0.00032 115 4XY -0.00024 0.00003 0.00014 -0.00001 0.00019 116 4XZ -0.00014 -0.00018 -0.00017 0.00018 -0.00010 117 4YZ -0.00018 0.00051 0.00025 0.00001 0.00011 118 14 H 1S -0.00269 0.00875 0.00196 0.00197 0.00112 119 2S -0.00207 0.00871 0.00230 -0.00141 0.00287 120 15 H 1S -0.00239 -0.00292 0.00078 0.00298 0.00156 121 2S -0.00166 -0.00322 0.00206 0.00037 0.00201 122 16 C 1S -0.00142 0.00046 0.00079 0.00011 0.00080 123 2S 0.00319 -0.00115 -0.00142 -0.00021 -0.00154 124 2PX 0.00069 -0.00134 -0.00048 0.00108 -0.00075 125 2PY -0.00808 0.00239 0.00547 0.00207 0.00493 126 2PZ 0.00084 -0.00022 -0.00059 0.00078 -0.00059 127 3S 0.00575 -0.00201 -0.00197 -0.00035 -0.00156 128 3PX -0.00023 -0.00031 -0.00015 0.00028 -0.00036 129 3PY -0.00556 0.00155 0.00250 0.00257 0.00195 130 3PZ 0.00032 0.00032 -0.00042 0.00025 -0.00007 131 4XX -0.00010 0.00014 0.00020 -0.00013 0.00011 132 4YY 0.00009 -0.00005 -0.00026 0.00024 -0.00023 133 4ZZ -0.00023 0.00001 0.00012 0.00004 0.00014 134 4XY 0.00016 -0.00019 0.00005 -0.00006 0.00017 135 4XZ 0.00006 -0.00004 -0.00001 0.00006 -0.00001 136 4YZ 0.00012 0.00025 0.00011 -0.00007 0.00011 137 17 H 1S -0.00152 -0.00049 0.00075 0.00039 0.00062 138 2S -0.00248 -0.00056 0.00054 0.00038 0.00067 139 18 H 1S -0.00102 0.00150 0.00086 -0.00039 0.00054 140 2S -0.00202 0.00252 0.00114 -0.00119 0.00035 141 19 O 1S -0.00012 -0.00010 0.00009 -0.00001 -0.00003 142 2S 0.00021 0.00019 -0.00022 -0.00001 -0.00002 143 2PX -0.00017 0.00013 0.00113 -0.00181 -0.00051 144 2PY 0.00052 -0.00023 0.00053 0.00036 -0.00004 145 2PZ 0.00104 -0.00053 -0.00061 0.00291 0.00067 146 3S 0.00004 0.00037 -0.00019 -0.00034 0.00034 147 3PX -0.00017 0.00021 0.00088 -0.00170 -0.00056 148 3PY 0.00054 -0.00038 0.00043 0.00067 -0.00006 149 3PZ 0.00085 -0.00068 -0.00053 0.00291 0.00055 150 4XX -0.00001 0.00007 0.00002 -0.00018 -0.00003 151 4YY -0.00001 0.00001 -0.00003 -0.00004 -0.00002 152 4ZZ 0.00000 -0.00008 0.00001 0.00017 0.00001 153 4XY 0.00003 -0.00002 -0.00002 0.00010 0.00002 154 4XZ 0.00000 0.00001 -0.00003 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 -0.00002 -0.00001 156 20 O 1S 0.00031 0.00003 0.00009 0.00002 -0.00011 157 2S -0.00072 -0.00014 -0.00028 -0.00003 0.00026 158 2PX 0.00077 -0.00034 0.00102 0.00068 -0.00025 159 2PY 0.00000 0.00011 0.00006 -0.00041 -0.00032 160 2PZ 0.00015 0.00078 -0.00019 -0.00165 0.00033 161 3S -0.00078 0.00104 -0.00071 -0.00046 -0.00033 162 3PX 0.00033 -0.00043 0.00084 0.00008 -0.00012 163 3PY -0.00010 0.00035 -0.00010 -0.00086 -0.00035 164 3PZ 0.00028 0.00031 -0.00031 -0.00070 0.00054 165 4XX -0.00008 -0.00007 0.00009 -0.00016 -0.00002 166 4YY 0.00004 -0.00002 -0.00001 -0.00008 0.00002 167 4ZZ 0.00001 -0.00003 -0.00003 0.00015 0.00008 168 4XY 0.00002 -0.00001 0.00002 -0.00003 0.00001 169 4XZ -0.00005 0.00005 -0.00005 -0.00011 -0.00001 170 4YZ -0.00004 0.00006 0.00001 -0.00017 0.00001 171 21 C 1S 0.00016 0.00000 -0.00009 0.00028 0.00002 172 2S -0.00029 0.00021 0.00009 -0.00103 -0.00011 173 2PX -0.00007 -0.00019 -0.00001 0.00039 0.00014 174 2PY -0.00011 0.00036 -0.00032 -0.00031 0.00006 175 2PZ 0.00020 0.00013 -0.00026 0.00035 0.00013 176 3S -0.00018 0.00015 0.00023 -0.00132 -0.00028 177 3PX -0.00014 0.00032 -0.00005 -0.00112 0.00004 178 3PY 0.00009 0.00034 -0.00020 -0.00033 0.00009 179 3PZ 0.00009 0.00010 -0.00030 0.00019 0.00027 180 4XX 0.00000 -0.00001 -0.00007 0.00008 0.00004 181 4YY 0.00002 0.00000 0.00007 -0.00004 -0.00001 182 4ZZ 0.00000 -0.00003 -0.00001 0.00008 0.00002 183 4XY -0.00001 0.00002 0.00002 -0.00005 -0.00001 184 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00003 185 4YZ 0.00004 -0.00006 0.00000 0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 -0.00014 0.00018 0.00016 187 2S 0.00015 -0.00040 -0.00043 0.00174 0.00049 188 23 H 1S -0.00002 0.00003 -0.00004 -0.00001 -0.00002 189 2S -0.00005 -0.00026 0.00022 0.00094 -0.00021 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.06255 0.32755 48 2PX 0.00140 -0.00252 0.35515 49 2PY 0.00096 0.00036 0.00139 0.41443 50 2PZ -0.00131 -0.00543 0.03125 0.00023 0.40211 51 3S -0.15830 0.24228 -0.00291 0.01317 0.04226 52 3PX -0.00113 0.00315 0.21933 0.01072 -0.03527 53 3PY 0.00251 -0.01345 0.02696 0.13648 -0.00083 54 3PZ -0.00982 0.03047 -0.04209 -0.01216 0.12272 55 4XX -0.01240 -0.01304 -0.00071 -0.00285 0.00347 56 4YY -0.01693 -0.00310 -0.00128 0.01322 0.00403 57 4ZZ -0.01781 -0.00166 0.00664 -0.01343 -0.00166 58 4XY 0.00134 -0.00254 -0.00125 0.00159 -0.00728 59 4XZ -0.00350 0.00743 -0.00287 -0.00739 0.00687 60 4YZ 0.00175 -0.00281 -0.00873 0.00073 -0.01435 61 5 H 1S 0.01228 -0.02561 -0.00303 -0.04307 -0.02280 62 2S 0.01413 -0.02480 -0.01688 -0.08410 -0.04848 63 6 H 1S -0.06047 0.11437 0.10768 -0.13133 0.20428 64 2S -0.01307 0.02613 0.10363 -0.11575 0.18744 65 7 C 1S -0.00081 0.00203 0.00962 0.00215 -0.00592 66 2S 0.00108 -0.00181 -0.02495 -0.00412 0.01178 67 2PX -0.00283 0.00628 0.07961 0.01585 -0.04181 68 2PY -0.00030 0.00018 -0.00869 -0.00475 0.00047 69 2PZ 0.00256 -0.00486 -0.07392 -0.01328 0.03684 70 3S 0.00322 -0.01717 -0.02583 -0.00652 0.04043 71 3PX -0.00175 0.00019 0.07628 0.02019 -0.03052 72 3PY -0.00071 0.00700 -0.03392 -0.00773 0.00101 73 3PZ 0.00133 -0.00757 -0.04357 -0.00501 0.03447 74 4XX -0.00011 0.00030 -0.00113 -0.00025 0.00034 75 4YY -0.00013 0.00012 -0.00060 0.00051 0.00067 76 4ZZ -0.00033 0.00043 0.00323 0.00056 -0.00212 77 4XY 0.00019 -0.00064 -0.00062 -0.00022 0.00096 78 4XZ 0.00001 -0.00032 -0.00079 0.00004 0.00078 79 4YZ -0.00005 0.00062 -0.00010 0.00000 -0.00077 80 8 H 1S -0.00026 -0.00090 0.01477 0.00167 -0.00642 81 2S -0.00046 -0.00318 0.04093 0.01069 -0.01043 82 9 C 1S -0.00147 0.00123 0.00411 0.00076 -0.00342 83 2S 0.00106 -0.00455 -0.01445 -0.00061 0.01439 84 2PX -0.00434 0.01454 0.01847 0.00451 -0.02131 85 2PY -0.00049 0.00143 0.00664 0.00325 -0.00218 86 2PZ 0.00469 -0.01529 -0.00157 -0.00047 0.01566 87 3S 0.00628 0.00377 -0.02069 -0.00929 -0.00712 88 3PX -0.00386 0.01646 0.02050 0.00477 -0.03438 89 3PY -0.00121 0.01053 -0.00788 -0.00272 -0.01736 90 3PZ 0.00700 -0.00538 -0.00982 -0.00210 -0.00169 91 4XX -0.00017 0.00025 0.00359 0.00040 -0.00053 92 4YY -0.00029 -0.00008 -0.00185 0.00028 0.00138 93 4ZZ -0.00095 0.00042 0.00117 0.00018 -0.00156 94 4XY -0.00007 -0.00026 0.00515 0.00109 -0.00182 95 4XZ 0.00034 -0.00041 -0.00639 -0.00051 0.00302 96 4YZ -0.00007 0.00025 -0.00503 -0.00085 0.00227 97 10 H 1S -0.00109 0.00302 -0.02316 -0.00384 0.00499 98 2S -0.00149 0.00769 -0.03343 -0.00294 -0.00291 99 11 H 1S 0.01202 -0.02505 -0.00096 0.03529 0.02659 100 2S 0.01331 -0.02557 -0.00975 0.07177 0.04540 101 12 H 1S -0.00834 0.01854 -0.00155 0.03521 -0.00164 102 2S -0.01169 0.02553 0.00348 0.06911 -0.01170 103 13 C 1S -0.00306 0.00583 -0.00800 -0.00176 -0.01006 104 2S 0.00645 -0.01548 0.01868 0.00610 0.02653 105 2PX 0.00664 -0.01796 -0.01459 0.00155 0.04034 106 2PY -0.00144 0.00334 -0.00706 0.00385 -0.00504 107 2PZ 0.01299 -0.03365 0.02311 0.01219 0.03950 108 3S 0.00807 -0.01543 0.07165 -0.00865 0.03254 109 3PX 0.00507 -0.01254 -0.00725 -0.01112 0.03981 110 3PY -0.00350 0.00783 -0.01742 0.00438 -0.01674 111 3PZ 0.00772 -0.01717 0.00501 0.00144 0.02931 112 4XX 0.00040 -0.00111 0.00870 0.00081 -0.00240 113 4YY 0.00066 -0.00161 0.00031 0.00172 0.00373 114 4ZZ -0.00193 0.00383 -0.00968 -0.00408 -0.00456 115 4XY -0.00036 0.00095 0.00075 -0.00158 -0.00273 116 4XZ -0.00028 0.00057 -0.00042 -0.00099 -0.00335 117 4YZ -0.00043 0.00131 0.00132 -0.00070 -0.00275 118 14 H 1S -0.00765 0.01861 -0.02816 -0.01506 -0.01740 119 2S -0.01117 0.02682 -0.07206 -0.02254 -0.02835 120 15 H 1S 0.00146 -0.00211 0.03905 0.00246 -0.01315 121 2S 0.00149 -0.00233 0.03687 -0.00133 -0.01425 122 16 C 1S -0.00268 0.00518 -0.00449 0.00369 -0.00385 123 2S 0.00477 -0.00902 0.01318 -0.00692 0.00530 124 2PX 0.00575 -0.00901 0.01475 -0.01711 0.00024 125 2PY -0.00392 0.00924 0.01091 -0.01170 -0.02808 126 2PZ 0.00545 -0.01011 0.01766 -0.01848 -0.00079 127 3S 0.01276 -0.02471 0.01193 -0.02743 0.02149 128 3PX 0.00401 -0.00652 0.00232 -0.02113 -0.00156 129 3PY -0.00322 0.00783 0.02237 -0.00754 -0.02812 130 3PZ 0.00300 -0.00542 -0.00004 -0.01411 0.00023 131 4XX -0.00003 0.00016 -0.00104 -0.00096 0.00004 132 4YY -0.00013 0.00028 0.00171 0.00189 0.00034 133 4ZZ -0.00007 -0.00015 -0.00005 -0.00125 -0.00056 134 4XY -0.00012 0.00054 0.00063 0.00033 -0.00079 135 4XZ 0.00034 -0.00061 0.00073 -0.00126 -0.00052 136 4YZ -0.00016 0.00069 -0.00022 -0.00093 -0.00099 137 17 H 1S -0.00055 0.00024 0.00220 0.00239 -0.00167 138 2S -0.00112 0.00004 -0.00425 0.00404 0.00328 139 18 H 1S -0.00129 0.00194 -0.00672 -0.00025 -0.00058 140 2S -0.00201 0.00358 -0.02593 -0.00482 0.00549 141 19 O 1S 0.00017 -0.00032 -0.00064 0.00007 0.00055 142 2S 0.00030 -0.00040 0.00313 0.00067 -0.00034 143 2PX 0.00062 0.00050 -0.02007 -0.00058 0.01189 144 2PY -0.00034 0.00148 0.00167 0.00222 0.00108 145 2PZ -0.00118 0.00070 0.02971 0.00331 -0.01574 146 3S -0.00277 0.00563 -0.00737 -0.00387 -0.00662 147 3PX 0.00096 -0.00147 -0.01782 -0.00060 0.01388 148 3PY 0.00088 -0.00020 0.00990 0.00307 -0.00115 149 3PZ -0.00123 0.00051 0.03368 0.00485 -0.01600 150 4XX 0.00038 -0.00036 -0.00242 -0.00028 0.00143 151 4YY 0.00014 -0.00032 -0.00037 0.00024 0.00065 152 4ZZ 0.00034 -0.00016 0.00314 0.00064 -0.00098 153 4XY -0.00004 0.00003 0.00089 0.00007 -0.00058 154 4XZ -0.00003 0.00005 -0.00067 -0.00015 0.00021 155 4YZ 0.00007 0.00007 -0.00048 -0.00010 0.00010 156 20 O 1S -0.00016 0.00196 0.00628 -0.00032 -0.00258 157 2S 0.00099 -0.00335 -0.01491 0.00050 0.00319 158 2PX -0.00076 0.01200 0.02456 -0.00146 -0.00916 159 2PY 0.00049 -0.00001 -0.00756 -0.00365 0.00455 160 2PZ -0.00063 -0.01548 -0.01403 0.00533 -0.00171 161 3S -0.00251 -0.00867 -0.03774 0.00003 0.02600 162 3PX 0.00044 0.00850 0.01225 -0.00192 -0.00782 163 3PY -0.00028 -0.00156 -0.01626 -0.00301 0.01028 164 3PZ -0.00024 -0.00918 -0.00683 0.00427 -0.00549 165 4XX 0.00010 -0.00042 0.00075 0.00008 -0.00040 166 4YY -0.00004 0.00018 -0.00183 -0.00015 -0.00016 167 4ZZ -0.00011 0.00126 0.00155 -0.00018 -0.00168 168 4XY 0.00000 0.00055 0.00050 -0.00025 -0.00059 169 4XZ 0.00013 -0.00040 -0.00269 -0.00003 0.00094 170 4YZ 0.00002 -0.00061 -0.00133 0.00015 0.00007 171 21 C 1S -0.00021 0.00037 0.00255 0.00074 -0.00130 172 2S 0.00045 -0.00093 -0.01070 -0.00231 0.00345 173 2PX -0.00019 -0.00090 0.00184 0.00183 0.00043 174 2PY -0.00002 -0.00104 -0.01261 -0.00063 0.00513 175 2PZ 0.00044 0.00038 -0.00406 0.00065 -0.00103 176 3S 0.00163 -0.00175 -0.00664 -0.00142 0.00527 177 3PX -0.00074 0.00010 -0.02492 -0.00074 0.00664 178 3PY 0.00013 -0.00005 -0.01587 -0.00147 0.00357 179 3PZ 0.00020 -0.00051 -0.00433 0.00234 -0.00296 180 4XX -0.00009 -0.00044 0.00044 0.00025 -0.00041 181 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 0.00040 0.00004 -0.00036 183 4XY -0.00002 -0.00011 -0.00120 -0.00009 0.00047 184 4XZ 0.00017 0.00039 -0.00042 -0.00028 0.00030 185 4YZ 0.00001 0.00058 0.00206 -0.00005 -0.00072 186 22 H 1S -0.00043 -0.00223 0.00288 0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02267 0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 -0.00436 -0.00073 0.00111 189 2S 0.00031 0.00287 0.01399 -0.00267 -0.00045 51 52 53 54 55 51 3S 0.23665 52 3PX -0.00652 0.14682 53 3PY 0.00804 0.02135 0.05806 54 3PZ 0.02201 -0.04331 -0.01311 0.05818 55 4XX -0.00858 -0.00095 -0.00047 0.00024 0.00073 56 4YY -0.00280 -0.00122 0.00303 0.00086 0.00012 57 4ZZ 0.00017 0.00369 -0.00273 -0.00117 0.00023 58 4XY -0.00508 0.00039 -0.00047 -0.00152 0.00013 59 4XZ 0.00603 -0.00244 -0.00263 0.00329 -0.00011 60 4YZ -0.00535 -0.00323 -0.00013 -0.00261 -0.00002 61 5 H 1S -0.06018 0.00165 -0.01990 0.00236 0.00081 62 2S -0.06560 -0.00208 -0.03591 0.00209 0.00147 63 6 H 1S 0.11163 0.03752 -0.03855 0.06087 -0.00203 64 2S 0.05136 0.03642 -0.02570 0.04161 0.00088 65 7 C 1S 0.00054 0.00684 0.00000 -0.00510 -0.00013 66 2S 0.00015 -0.01759 -0.00211 0.00931 0.00020 67 2PX 0.01600 0.06940 0.02336 -0.04609 -0.00029 68 2PY 0.01386 -0.01266 -0.00347 0.00076 -0.00023 69 2PZ -0.01086 -0.06698 -0.02405 0.03743 0.00057 70 3S -0.01583 -0.02583 -0.00756 0.02020 0.00058 71 3PX 0.01134 0.06199 0.02273 -0.03711 -0.00019 72 3PY 0.00543 -0.02751 -0.00858 0.01205 0.00002 73 3PZ -0.00496 -0.04224 -0.01208 0.02568 0.00055 74 4XX -0.00046 -0.00154 -0.00065 0.00092 0.00000 75 4YY 0.00001 -0.00039 0.00041 0.00063 0.00001 76 4ZZ 0.00080 0.00298 0.00042 -0.00198 -0.00004 77 4XY 0.00111 -0.00146 0.00024 0.00013 -0.00005 78 4XZ 0.00195 -0.00054 0.00065 -0.00062 -0.00002 79 4YZ -0.00064 0.00051 -0.00063 -0.00050 0.00004 80 8 H 1S 0.00977 0.01278 0.00786 -0.00834 -0.00030 81 2S 0.01501 0.03174 0.01639 -0.01833 -0.00041 82 9 C 1S 0.00180 0.00602 0.00355 -0.00326 -0.00073 83 2S -0.00136 -0.01485 -0.00374 0.01037 0.00068 84 2PX -0.02215 0.02982 -0.00268 -0.00666 0.00075 85 2PY -0.01123 0.01357 0.00680 -0.00130 -0.00005 86 2PZ 0.00471 -0.01379 0.00870 0.01235 -0.00027 87 3S 0.00523 -0.02069 -0.00411 0.01025 0.00014 88 3PX -0.01598 0.02878 -0.00352 -0.01176 -0.00002 89 3PY 0.00057 0.00180 -0.00221 -0.00331 -0.00001 90 3PZ 0.00406 -0.01373 0.00167 0.00582 -0.00049 91 4XX -0.00201 0.00154 0.00031 0.00088 -0.00008 92 4YY -0.00025 -0.00116 -0.00011 0.00057 0.00000 93 4ZZ 0.00264 0.00164 0.00033 -0.00229 0.00003 94 4XY 0.00148 0.00405 0.00142 -0.00286 -0.00001 95 4XZ 0.00013 -0.00434 -0.00108 0.00204 0.00014 96 4YZ 0.00005 -0.00456 -0.00177 0.00225 0.00004 97 10 H 1S 0.00796 -0.01781 -0.01074 0.00167 0.00048 98 2S 0.00756 -0.02038 -0.01380 0.00013 0.00043 99 11 H 1S -0.05395 -0.00252 0.00018 0.01405 -0.00033 100 2S -0.05132 -0.00957 0.00649 0.02119 0.00003 101 12 H 1S 0.05322 0.00062 0.03275 0.00182 -0.00046 102 2S 0.05940 0.00551 0.04660 -0.00344 -0.00112 103 13 C 1S 0.00444 -0.00641 -0.00522 -0.00358 -0.00080 104 2S -0.01031 0.01376 0.00969 0.00673 0.00130 105 2PX 0.01306 -0.02221 0.01513 -0.00045 0.00055 106 2PY -0.01033 -0.00644 0.00586 0.00697 -0.00089 107 2PZ -0.02962 0.01983 0.03845 0.01133 0.00258 108 3S 0.01325 0.04951 0.02283 -0.00728 0.00150 109 3PX 0.00855 -0.01467 0.00355 0.00516 0.00067 110 3PY 0.00847 -0.01147 0.00722 0.00016 -0.00085 111 3PZ -0.00547 0.00461 0.01771 0.00544 0.00143 112 4XX -0.00076 0.00586 0.00178 -0.00163 -0.00001 113 4YY -0.00258 -0.00026 0.00013 0.00133 0.00005 114 4ZZ 0.00336 -0.00567 -0.00314 -0.00042 -0.00011 115 4XY -0.00144 0.00150 -0.00105 0.00007 -0.00001 116 4XZ 0.00060 0.00016 0.00100 -0.00128 -0.00005 117 4YZ 0.00064 0.00078 -0.00167 -0.00106 -0.00009 118 14 H 1S 0.02092 -0.01982 -0.02578 -0.00544 -0.00086 119 2S 0.02507 -0.04660 -0.03336 -0.00233 -0.00103 120 15 H 1S -0.01502 0.03448 0.00226 -0.00080 0.00050 121 2S -0.01375 0.02833 0.00082 -0.00005 0.00001 122 16 C 1S 0.01311 -0.00380 0.00348 -0.00236 -0.00035 123 2S -0.02268 0.00986 -0.00517 0.00299 0.00054 124 2PX -0.06530 0.02459 -0.01161 0.01822 0.00036 125 2PY 0.01718 0.01252 -0.00780 -0.01600 0.00008 126 2PZ -0.04682 0.01384 -0.02513 0.00413 0.00076 127 3S -0.06191 0.01099 -0.02380 0.01168 0.00171 128 3PX -0.03593 0.00871 -0.01073 0.01061 0.00035 129 3PY 0.01390 0.01969 0.00107 -0.01567 -0.00006 130 3PZ -0.02411 0.00260 -0.01505 0.00319 0.00046 131 4XX -0.00046 -0.00163 -0.00205 0.00065 0.00006 132 4YY 0.00085 0.00143 0.00180 0.00018 0.00000 133 4ZZ 0.00166 0.00045 0.00058 -0.00151 -0.00007 134 4XY -0.00174 0.00133 -0.00012 0.00093 -0.00001 135 4XZ -0.00292 0.00088 -0.00124 0.00014 0.00001 136 4YZ 0.00025 -0.00013 -0.00139 -0.00026 -0.00005 137 17 H 1S 0.01612 0.00419 0.01296 -0.00567 -0.00017 138 2S 0.02477 -0.00014 0.01710 -0.00732 -0.00039 139 18 H 1S 0.02356 -0.01370 -0.00497 -0.00836 0.00027 140 2S 0.02297 -0.02957 -0.00938 0.00074 0.00023 141 19 O 1S -0.00149 -0.00036 0.00011 0.00205 0.00009 142 2S 0.00641 0.00155 0.00105 -0.00568 -0.00030 143 2PX -0.00853 -0.02170 -0.00217 0.01802 -0.00010 144 2PY -0.00834 0.00126 0.00103 0.00503 0.00007 145 2PZ -0.01135 0.03542 -0.00042 -0.01214 -0.00015 146 3S 0.00587 -0.00152 -0.00014 -0.00464 -0.00071 147 3PX -0.00558 -0.02051 -0.00226 0.01529 0.00000 148 3PY -0.00721 0.00685 0.00142 0.00110 0.00011 149 3PZ -0.00620 0.03489 0.00287 -0.01449 -0.00016 150 4XX -0.00044 -0.00213 -0.00082 0.00124 0.00003 151 4YY 0.00061 -0.00047 0.00010 0.00001 0.00001 152 4ZZ -0.00001 0.00210 0.00084 -0.00107 -0.00001 153 4XY 0.00006 0.00107 0.00008 -0.00071 0.00001 154 4XZ 0.00034 -0.00041 0.00016 0.00001 0.00000 155 4YZ 0.00041 -0.00051 0.00018 -0.00003 0.00001 156 20 O 1S 0.00144 0.00170 -0.00117 -0.00120 0.00003 157 2S -0.00728 -0.00501 0.00105 0.00429 0.00029 158 2PX -0.02296 0.00606 -0.00431 0.01173 -0.00189 159 2PY 0.00489 -0.01113 -0.00433 0.00846 0.00082 160 2PZ 0.05106 0.00745 0.01534 -0.03939 0.00109 161 3S -0.00296 -0.01931 0.00177 0.00850 0.00056 162 3PX -0.01867 -0.00007 -0.00418 0.01153 -0.00131 163 3PY 0.00433 -0.01577 -0.00375 0.00898 0.00067 164 3PZ 0.03327 0.00944 0.01007 -0.02901 0.00086 165 4XX 0.00091 0.00020 0.00041 -0.00044 -0.00003 166 4YY 0.00034 -0.00150 -0.00035 0.00067 0.00004 167 4ZZ -0.00145 0.00106 -0.00060 0.00020 -0.00004 168 4XY -0.00080 -0.00012 -0.00034 0.00044 -0.00009 169 4XZ -0.00037 -0.00182 -0.00029 0.00077 0.00007 170 4YZ 0.00217 -0.00051 0.00048 -0.00129 0.00002 171 21 C 1S 0.00094 0.00300 0.00022 -0.00183 -0.00009 172 2S 0.00127 -0.01040 -0.00173 0.00465 0.00005 173 2PX -0.00188 0.00523 0.00230 -0.00312 -0.00001 174 2PY -0.00091 -0.00692 -0.00236 0.00256 0.00017 175 2PZ -0.00741 -0.00285 0.00161 0.00213 0.00037 176 3S 0.00125 -0.00937 -0.00196 0.00541 0.00004 177 3PX -0.00035 -0.01783 -0.00139 0.00728 -0.00007 178 3PY -0.00330 -0.00998 -0.00365 0.00533 0.00030 179 3PZ 0.00190 0.00053 0.00216 -0.00403 0.00023 180 4XX 0.00161 0.00123 0.00034 -0.00156 0.00007 181 4YY -0.00058 -0.00008 -0.00009 0.00036 -0.00007 182 4ZZ -0.00114 -0.00004 -0.00003 0.00055 0.00000 183 4XY 0.00034 -0.00088 0.00002 0.00038 0.00005 184 4XZ -0.00144 -0.00114 -0.00035 0.00147 0.00000 185 4YZ -0.00193 0.00131 -0.00034 0.00071 -0.00005 186 22 H 1S 0.00698 0.00700 0.00194 -0.00765 0.00009 187 2S 0.01046 0.02740 0.00599 -0.02104 0.00027 188 23 H 1S -0.00791 -0.00601 -0.00032 0.00599 0.00017 189 2S -0.01359 0.00451 -0.00105 0.00646 0.00001 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00055 0.00110 58 4XY 0.00010 -0.00021 0.00077 59 4XZ -0.00028 0.00017 -0.00002 0.00070 60 4YZ 0.00006 -0.00015 0.00032 -0.00039 0.00134 61 5 H 1S 0.00187 0.00087 0.00413 -0.00003 0.00776 62 2S -0.00152 0.00200 0.00450 0.00047 0.00806 63 6 H 1S -0.00398 0.00567 -0.00596 0.00814 -0.01198 64 2S -0.00348 0.00600 -0.00552 0.00608 -0.01152 65 7 C 1S -0.00010 0.00004 0.00000 0.00007 0.00005 66 2S 0.00011 -0.00016 -0.00028 -0.00010 0.00032 67 2PX 0.00035 -0.00074 0.00042 0.00113 0.00001 68 2PY -0.00051 0.00118 -0.00071 -0.00026 0.00007 69 2PZ -0.00016 0.00058 0.00046 -0.00087 -0.00003 70 3S 0.00130 -0.00033 -0.00078 -0.00070 -0.00103 71 3PX 0.00030 -0.00036 0.00031 0.00039 -0.00091 72 3PY -0.00056 0.00039 0.00069 0.00028 0.00071 73 3PZ 0.00012 0.00040 -0.00021 -0.00058 -0.00087 74 4XX 0.00004 0.00008 0.00016 0.00003 -0.00005 75 4YY 0.00000 0.00000 -0.00008 -0.00003 0.00004 76 4ZZ -0.00003 -0.00006 0.00002 0.00005 -0.00001 77 4XY -0.00008 0.00023 -0.00031 -0.00019 0.00002 78 4XZ -0.00006 0.00007 -0.00031 -0.00005 0.00011 79 4YZ 0.00008 -0.00020 0.00030 0.00021 -0.00004 80 8 H 1S -0.00033 0.00053 -0.00141 -0.00031 0.00024 81 2S -0.00052 0.00087 -0.00233 -0.00077 -0.00015 82 9 C 1S -0.00019 -0.00079 0.00064 0.00042 -0.00008 83 2S -0.00014 0.00054 -0.00110 -0.00088 0.00014 84 2PX 0.00203 -0.00379 0.00483 0.00371 -0.00084 85 2PY 0.00055 -0.00138 0.00092 0.00057 -0.00005 86 2PZ -0.00171 0.00331 -0.00453 -0.00410 0.00075 87 3S -0.00167 0.00223 -0.00139 -0.00138 0.00157 88 3PX 0.00135 -0.00275 0.00429 0.00247 0.00006 89 3PY -0.00028 -0.00112 0.00220 0.00125 0.00037 90 3PZ -0.00116 0.00202 -0.00254 -0.00261 0.00142 91 4XX 0.00002 0.00034 -0.00016 -0.00009 -0.00004 92 4YY 0.00008 -0.00010 0.00001 0.00003 0.00002 93 4ZZ -0.00005 -0.00020 0.00016 0.00007 -0.00003 94 4XY 0.00003 -0.00001 -0.00002 -0.00001 0.00002 95 4XZ 0.00004 -0.00024 0.00009 0.00012 0.00001 96 4YZ 0.00001 0.00005 0.00005 0.00003 -0.00003 97 10 H 1S 0.00024 -0.00076 0.00114 0.00097 -0.00011 98 2S 0.00047 -0.00211 0.00285 0.00166 0.00013 99 11 H 1S 0.00812 -0.00390 0.00110 -0.00251 0.00540 100 2S 0.00887 -0.00647 0.00127 -0.00294 0.00316 101 12 H 1S -0.00128 -0.00063 -0.00001 -0.00045 0.00187 102 2S -0.00111 -0.00081 -0.00060 -0.00118 0.00241 103 13 C 1S 0.00084 -0.00123 -0.00009 -0.00097 0.00088 104 2S -0.00166 0.00202 0.00010 0.00212 -0.00188 105 2PX -0.00297 0.00498 0.00083 0.00441 -0.00293 106 2PY 0.00122 -0.00142 -0.00141 -0.00173 0.00218 107 2PZ -0.00318 0.00489 0.00066 0.00494 -0.00269 108 3S -0.00463 0.00426 -0.00151 0.00276 -0.00347 109 3PX -0.00173 0.00267 -0.00010 0.00257 -0.00249 110 3PY -0.00016 -0.00012 -0.00119 -0.00113 0.00223 111 3PZ -0.00177 0.00201 -0.00006 0.00265 -0.00177 112 4XX -0.00013 0.00034 -0.00024 -0.00028 -0.00002 113 4YY 0.00035 -0.00027 0.00006 -0.00006 0.00004 114 4ZZ -0.00012 -0.00016 0.00026 0.00023 0.00020 115 4XY -0.00008 -0.00007 -0.00006 -0.00010 0.00004 116 4XZ -0.00025 0.00033 0.00008 0.00020 0.00006 117 4YZ -0.00006 -0.00005 -0.00005 -0.00018 0.00002 118 14 H 1S 0.00025 -0.00164 0.00076 -0.00061 0.00052 119 2S 0.00042 -0.00286 0.00152 -0.00015 0.00176 120 15 H 1S 0.00001 -0.00025 -0.00095 -0.00152 0.00018 121 2S 0.00008 0.00050 -0.00209 -0.00261 0.00057 122 16 C 1S -0.00016 0.00006 -0.00019 -0.00011 -0.00014 123 2S 0.00029 -0.00012 0.00042 0.00015 0.00067 124 2PX -0.00029 0.00036 -0.00099 -0.00019 0.00117 125 2PY -0.00184 0.00130 0.00100 0.00036 0.00007 126 2PZ -0.00088 0.00025 0.00074 0.00048 0.00095 127 3S 0.00200 -0.00190 0.00316 0.00127 0.00103 128 3PX -0.00052 0.00053 -0.00054 -0.00016 0.00135 129 3PY -0.00223 0.00173 0.00070 0.00043 0.00022 130 3PZ -0.00037 -0.00022 0.00025 0.00036 0.00098 131 4XX 0.00001 -0.00005 0.00043 0.00007 -0.00011 132 4YY -0.00009 0.00003 -0.00006 -0.00001 0.00010 133 4ZZ 0.00003 0.00008 -0.00040 -0.00004 -0.00011 134 4XY 0.00007 -0.00016 -0.00004 -0.00014 0.00020 135 4XZ 0.00004 -0.00002 0.00000 0.00002 -0.00009 136 4YZ 0.00002 -0.00011 -0.00006 -0.00013 0.00019 137 17 H 1S 0.00009 0.00061 -0.00118 -0.00007 -0.00062 138 2S -0.00011 0.00099 -0.00307 -0.00015 -0.00105 139 18 H 1S -0.00023 0.00005 0.00205 0.00071 -0.00073 140 2S -0.00045 0.00039 0.00214 0.00074 -0.00096 141 19 O 1S 0.00005 -0.00009 0.00039 -0.00001 -0.00016 142 2S -0.00012 0.00025 -0.00091 -0.00006 0.00020 143 2PX 0.00069 0.00045 0.00128 -0.00034 -0.00087 144 2PY 0.00036 -0.00042 0.00035 0.00013 -0.00017 145 2PZ -0.00069 -0.00152 -0.00076 0.00058 0.00064 146 3S -0.00057 0.00027 -0.00184 -0.00001 0.00139 147 3PX 0.00055 0.00055 0.00063 -0.00044 -0.00081 148 3PY 0.00039 -0.00036 0.00066 0.00009 -0.00040 149 3PZ -0.00043 -0.00104 -0.00052 0.00047 0.00035 150 4XX 0.00000 -0.00003 0.00005 -0.00001 -0.00004 151 4YY 0.00000 0.00003 -0.00008 -0.00003 -0.00002 152 4ZZ 0.00005 0.00005 0.00003 -0.00001 -0.00007 153 4XY -0.00002 -0.00004 -0.00002 0.00001 0.00004 154 4XZ -0.00001 0.00003 -0.00012 0.00000 0.00004 155 4YZ 0.00004 0.00001 0.00008 0.00002 -0.00002 156 20 O 1S 0.00028 0.00067 -0.00020 -0.00018 0.00005 157 2S -0.00039 -0.00127 0.00052 0.00032 0.00006 158 2PX 0.00082 0.00346 -0.00193 -0.00084 0.00022 159 2PY 0.00040 0.00045 0.00018 -0.00034 -0.00009 160 2PZ -0.00148 -0.00451 0.00238 0.00090 0.00001 161 3S -0.00028 -0.00241 0.00047 0.00121 -0.00080 162 3PX 0.00044 0.00271 -0.00153 -0.00093 0.00048 163 3PY 0.00032 0.00014 -0.00013 -0.00014 -0.00010 164 3PZ -0.00085 -0.00364 0.00237 0.00098 0.00000 165 4XX -0.00010 0.00012 -0.00017 -0.00017 0.00007 166 4YY 0.00003 0.00001 0.00003 -0.00002 0.00007 167 4ZZ 0.00006 0.00005 0.00013 0.00009 -0.00001 168 4XY 0.00003 0.00014 -0.00008 -0.00003 0.00004 169 4XZ 0.00002 -0.00007 0.00003 0.00004 0.00001 170 4YZ -0.00009 -0.00013 0.00005 -0.00001 0.00001 171 21 C 1S 0.00002 -0.00012 0.00007 0.00017 -0.00003 172 2S -0.00008 0.00036 -0.00038 -0.00037 0.00012 173 2PX -0.00020 -0.00074 0.00013 0.00031 0.00002 174 2PY -0.00003 -0.00072 0.00085 0.00048 -0.00029 175 2PZ 0.00024 -0.00003 -0.00004 0.00002 0.00005 176 3S -0.00007 0.00060 -0.00040 -0.00059 0.00008 177 3PX 0.00005 -0.00013 -0.00075 -0.00012 0.00037 178 3PY 0.00019 -0.00076 0.00114 0.00051 -0.00010 179 3PZ -0.00008 -0.00071 0.00007 0.00021 0.00012 180 4XX -0.00006 -0.00019 0.00006 0.00005 0.00002 181 4YY 0.00001 0.00006 -0.00001 -0.00003 -0.00001 182 4ZZ 0.00006 0.00007 0.00001 0.00000 -0.00002 183 4XY 0.00001 -0.00007 0.00009 0.00002 -0.00002 184 4XZ 0.00009 0.00016 -0.00003 -0.00003 -0.00001 185 4YZ 0.00002 0.00013 -0.00014 -0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 0.00025 0.00031 0.00007 187 2S -0.00060 -0.00197 0.00113 0.00088 -0.00011 188 23 H 1S 0.00029 0.00050 -0.00017 -0.00018 -0.00001 189 2S 0.00042 0.00117 0.00023 -0.00015 -0.00039 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02493 0.21724 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 C 1S -0.00021 -0.00032 0.00002 -0.00007 2.05261 66 2S 0.00178 0.00115 -0.00081 -0.00124 -0.06334 67 2PX -0.00449 -0.01194 -0.00140 0.00782 0.01176 68 2PY 0.00132 0.00115 0.00105 0.00046 0.00634 69 2PZ 0.00415 0.00745 -0.00024 -0.00694 0.01404 70 3S -0.00487 -0.00908 0.00819 0.01022 -0.17198 71 3PX -0.01027 -0.01681 0.00087 0.00998 0.02120 72 3PY 0.00725 0.01081 -0.00425 -0.00992 0.00657 73 3PZ -0.00468 -0.00448 0.00481 0.00221 0.00674 74 4XX 0.00094 0.00039 0.00001 -0.00018 -0.01239 75 4YY -0.00008 -0.00004 0.00001 -0.00014 -0.01714 76 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.01510 77 4XY -0.00001 -0.00063 0.00040 0.00092 0.00069 78 4XZ -0.00034 -0.00061 0.00019 0.00060 -0.00382 79 4YZ -0.00014 0.00044 -0.00037 -0.00057 0.00389 80 8 H 1S -0.00203 -0.00328 0.00126 0.00342 -0.06712 81 2S -0.00887 -0.01223 0.00406 0.00957 -0.01673 82 9 C 1S 0.00002 -0.00006 -0.00020 -0.00032 0.01932 83 2S -0.00081 -0.00124 0.00178 0.00115 -0.04074 84 2PX -0.00140 0.00782 -0.00449 -0.01194 0.01094 85 2PY -0.00105 -0.00046 -0.00132 -0.00115 -0.08149 86 2PZ -0.00024 -0.00694 0.00415 0.00746 -0.00946 87 3S 0.00819 0.01021 -0.00487 -0.00908 0.00367 88 3PX 0.00087 0.00998 -0.01027 -0.01681 0.00177 89 3PY 0.00425 0.00992 -0.00725 -0.01081 -0.00213 90 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00505 91 4XX 0.00001 -0.00018 0.00094 0.00039 0.00306 92 4YY 0.00001 -0.00014 -0.00008 -0.00004 -0.00652 93 4ZZ -0.00010 0.00003 -0.00042 0.00006 0.00376 94 4XY -0.00040 -0.00092 0.00001 0.00063 0.00011 95 4XZ 0.00019 0.00060 -0.00034 -0.00061 0.00126 96 4YZ 0.00037 0.00057 0.00014 -0.00044 0.00093 97 10 H 1S 0.00125 0.00342 -0.00203 -0.00328 0.01686 98 2S 0.00406 0.00957 -0.00887 -0.01223 0.02111 99 11 H 1S -0.00954 -0.01804 -0.02322 -0.02696 -0.00158 100 2S -0.02017 -0.02680 -0.02780 -0.03281 -0.00290 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00352 102 2S -0.02780 -0.03281 -0.02017 -0.02680 0.00300 103 13 C 1S -0.00076 -0.00031 -0.00724 -0.00969 -0.00111 104 2S 0.00121 0.00002 0.01592 0.02215 0.00217 105 2PX 0.00236 -0.00181 0.02366 0.04596 0.00250 106 2PY 0.00106 0.00123 -0.01142 -0.01668 0.00146 107 2PZ 0.00145 -0.00429 0.02600 0.05317 0.00247 108 3S 0.00394 0.00086 0.04112 0.05161 0.00506 109 3PX 0.00101 -0.00221 0.02444 0.03546 0.00016 110 3PY 0.00013 -0.00083 -0.01411 -0.01672 0.00059 111 3PZ -0.00072 -0.00433 0.01728 0.03123 0.00228 112 4XX -0.00012 -0.00076 0.00073 0.00122 -0.00015 113 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00001 114 4ZZ 0.00081 0.00187 -0.00217 -0.00316 -0.00016 115 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00002 116 4XZ 0.00019 0.00024 -0.00042 0.00063 0.00023 117 4YZ 0.00072 0.00174 -0.00069 -0.00166 -0.00005 118 14 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.00089 119 2S 0.00687 0.01666 -0.02202 -0.03595 -0.00225 120 15 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00017 121 2S 0.00029 -0.00060 0.00012 -0.00455 -0.00101 122 16 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00252 123 2S 0.01592 0.02215 0.00121 0.00002 0.00388 124 2PX 0.02367 0.04597 0.00236 -0.00181 0.00833 125 2PY 0.01141 0.01667 -0.00106 -0.00123 0.00134 126 2PZ 0.02600 0.05317 0.00145 -0.00429 -0.00374 127 3S 0.04112 0.05161 0.00394 0.00086 0.01272 128 3PX 0.02444 0.03546 0.00100 -0.00221 0.00698 129 3PY 0.01411 0.01672 -0.00013 0.00083 0.00303 130 3PZ 0.01727 0.03123 -0.00072 -0.00433 -0.00322 131 4XX 0.00073 0.00122 -0.00012 -0.00076 -0.00136 132 4YY 0.00006 -0.00009 -0.00007 -0.00031 0.00003 133 4ZZ -0.00217 -0.00316 0.00081 0.00187 0.00050 134 4XY 0.00056 0.00134 -0.00086 -0.00188 0.00038 135 4XZ -0.00043 0.00063 0.00019 0.00024 0.00042 136 4YZ 0.00069 0.00166 -0.00072 -0.00174 -0.00008 137 17 H 1S -0.00920 -0.02129 0.00337 0.00973 0.00527 138 2S -0.02202 -0.03595 0.00687 0.01666 0.00154 139 18 H 1S 0.00019 -0.00468 -0.00040 0.00019 -0.00569 140 2S 0.00013 -0.00455 0.00029 -0.00060 -0.00774 141 19 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00575 142 2S -0.00406 -0.00094 0.00104 0.00232 -0.01014 143 2PX 0.00787 -0.00138 0.00036 -0.00181 0.05526 144 2PY -0.00129 0.00569 0.00029 -0.00247 0.02649 145 2PZ -0.01335 0.00826 -0.00077 -0.00436 0.03854 146 3S 0.00047 0.00859 -0.00178 -0.00258 0.00859 147 3PX 0.00364 -0.00378 0.00173 0.00070 0.02442 148 3PY -0.00134 0.00262 0.00055 -0.00096 0.02158 149 3PZ -0.01084 0.00333 -0.00012 -0.00156 0.01944 150 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00264 151 4YY -0.00052 -0.00103 0.00012 0.00029 -0.00114 152 4ZZ 0.00005 -0.00066 0.00016 0.00056 -0.00133 153 4XY -0.00015 0.00023 -0.00010 -0.00003 -0.00424 154 4XZ -0.00039 -0.00027 0.00005 0.00015 -0.00528 155 4YZ 0.00060 -0.00033 -0.00007 0.00010 -0.00346 156 20 O 1S -0.00024 -0.00051 0.00130 -0.00056 -0.00167 157 2S 0.00104 0.00232 -0.00406 -0.00094 0.00707 158 2PX 0.00036 -0.00181 0.00787 -0.00138 -0.00948 159 2PY -0.00029 0.00247 0.00129 -0.00569 0.02371 160 2PZ -0.00077 -0.00436 -0.01335 0.00826 0.00044 161 3S -0.00178 -0.00258 0.00048 0.00858 -0.00448 162 3PX 0.00173 0.00069 0.00364 -0.00377 -0.00713 163 3PY -0.00055 0.00096 0.00134 -0.00261 0.01439 164 3PZ -0.00012 -0.00156 -0.01084 0.00332 0.00260 165 4XX 0.00000 -0.00020 -0.00012 0.00019 0.00035 166 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00145 167 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00100 168 4XY 0.00010 0.00003 0.00015 -0.00023 0.00095 169 4XZ 0.00005 0.00015 -0.00039 -0.00027 -0.00014 170 4YZ 0.00007 -0.00010 -0.00060 0.00033 0.00075 171 21 C 1S -0.00011 0.00008 -0.00011 0.00008 -0.00314 172 2S -0.00046 -0.00106 -0.00046 -0.00106 0.00673 173 2PX -0.00046 0.00132 -0.00046 0.00132 -0.01268 174 2PY 0.00124 0.00019 -0.00124 -0.00019 0.00315 175 2PZ -0.00164 0.00139 -0.00164 0.00139 -0.00738 176 3S 0.00059 -0.00065 0.00059 -0.00064 0.01015 177 3PX -0.00267 -0.00264 -0.00267 -0.00264 -0.01056 178 3PY 0.00270 0.00379 -0.00270 -0.00379 0.00295 179 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00561 180 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00080 181 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00216 182 4ZZ 0.00009 -0.00007 0.00009 -0.00007 -0.00173 183 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00068 184 4XZ 0.00029 -0.00016 0.00029 -0.00016 -0.00080 185 4YZ -0.00048 0.00036 0.00048 -0.00036 0.00033 186 22 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00128 187 2S -0.00258 0.00182 -0.00258 0.00181 0.00095 188 23 H 1S 0.00013 0.00040 0.00013 0.00040 -0.00640 189 2S 0.00523 0.00336 0.00523 0.00336 -0.00610 66 67 68 69 70 66 2S 0.33256 67 2PX -0.01998 0.35371 68 2PY -0.01501 -0.03630 0.42805 69 2PZ -0.02170 -0.01906 -0.02885 0.37249 70 3S 0.27274 -0.08760 0.01081 -0.02658 0.29974 71 3PX -0.04292 0.18177 -0.03494 -0.08694 -0.06708 72 3PY -0.00325 -0.04956 0.11867 0.01996 -0.00400 73 3PZ -0.02185 -0.07208 0.00935 0.15203 0.00052 74 4XX -0.01159 0.01053 0.00768 0.01099 -0.00903 75 4YY -0.00125 -0.00616 -0.01253 -0.00529 -0.00021 76 4ZZ -0.00556 -0.00141 0.01278 -0.00455 -0.00500 77 4XY -0.00120 0.00172 0.00375 0.01206 -0.00208 78 4XZ 0.00899 0.00965 0.01029 0.00675 0.00357 79 4YZ -0.00798 0.01323 -0.00743 0.00864 -0.01236 80 8 H 1S 0.13219 -0.07497 0.16957 -0.18397 0.13427 81 2S 0.03913 -0.03835 0.14224 -0.16121 0.04263 82 9 C 1S -0.04074 0.01093 0.08149 -0.00945 0.00367 83 2S 0.07597 -0.02249 -0.16745 0.01923 0.02478 84 2PX -0.02249 0.16290 -0.01402 -0.10689 -0.04730 85 2PY 0.16744 0.01404 -0.32253 -0.03104 0.13773 86 2PZ 0.01924 -0.10689 0.03100 0.12973 0.06415 87 3S 0.02478 -0.04728 -0.13774 0.06412 -0.03678 88 3PX -0.00269 0.10791 -0.01350 -0.06752 -0.02456 89 3PY 0.01918 0.01647 -0.09537 -0.01935 -0.00690 90 3PZ 0.01675 -0.06605 0.03741 0.08653 0.03436 91 4XX -0.00698 -0.00153 0.01249 0.00060 -0.00353 92 4YY 0.01196 0.00050 -0.00768 0.00132 0.01095 93 4ZZ -0.00871 0.00354 0.01074 -0.00492 -0.00908 94 4XY -0.00072 0.01305 -0.00508 -0.00442 -0.00648 95 4XZ -0.00299 -0.00134 0.00510 0.00098 -0.00359 96 4YZ -0.00176 -0.00411 -0.00039 0.01358 -0.00473 97 10 H 1S -0.03779 0.01256 0.04264 -0.00218 -0.07012 98 2S -0.04292 0.02474 0.07154 0.00608 -0.06765 99 11 H 1S 0.00237 0.00430 -0.00874 -0.00434 0.01882 100 2S 0.00461 -0.00196 -0.01591 0.00488 0.02528 101 12 H 1S -0.00613 0.01583 -0.01299 -0.00548 -0.02334 102 2S -0.00426 0.02177 -0.01747 -0.01240 -0.02507 103 13 C 1S 0.00181 -0.00869 0.00054 0.00636 0.00591 104 2S -0.00414 0.01777 -0.00136 -0.01399 -0.00784 105 2PX -0.00432 0.02088 0.00079 -0.01474 -0.01472 106 2PY -0.00201 0.00592 0.00077 -0.00442 -0.00701 107 2PZ -0.00326 0.01050 0.00034 -0.01052 -0.01729 108 3S -0.00646 0.06639 -0.01066 -0.04807 -0.02351 109 3PX 0.00019 0.00533 0.00062 0.00111 -0.00234 110 3PY 0.00054 -0.00025 0.00521 0.00525 -0.00615 111 3PZ -0.00320 0.01256 0.00323 -0.01129 -0.01200 112 4XX 0.00025 -0.00239 0.00105 0.00074 0.00063 113 4YY -0.00008 0.00133 -0.00075 -0.00048 -0.00002 114 4ZZ 0.00035 0.00044 -0.00031 -0.00004 -0.00020 115 4XY -0.00012 -0.00015 -0.00039 0.00053 -0.00068 116 4XZ -0.00039 0.00156 0.00014 -0.00103 -0.00133 117 4YZ 0.00009 -0.00041 0.00071 0.00021 0.00091 118 14 H 1S 0.00093 0.00030 0.00055 0.00171 0.00694 119 2S 0.00354 -0.01051 0.00519 0.00986 0.00816 120 15 H 1S -0.00010 -0.00824 0.00090 0.00462 0.00309 121 2S 0.00165 -0.02949 0.00627 0.02402 0.00911 122 16 C 1S 0.00480 -0.00742 0.00329 0.00118 0.00752 123 2S -0.00790 0.02077 -0.00691 -0.00214 -0.01862 124 2PX -0.01839 0.02875 -0.01257 -0.00752 -0.03652 125 2PY -0.00288 0.00193 -0.00484 0.00437 -0.00836 126 2PZ 0.00643 -0.00451 0.00858 -0.00897 0.02679 127 3S -0.02731 0.02701 -0.02355 -0.01480 -0.03285 128 3PX -0.01248 0.00066 -0.00632 -0.00749 -0.01725 129 3PY -0.00508 0.01966 -0.00941 -0.00327 -0.01615 130 3PZ 0.00394 -0.00521 0.00968 -0.01192 0.01052 131 4XX 0.00219 -0.00744 0.00215 0.00482 0.00463 132 4YY -0.00022 0.00284 -0.00071 -0.00169 -0.00125 133 4ZZ -0.00107 0.00457 -0.00135 -0.00251 -0.00270 134 4XY -0.00071 0.00066 -0.00040 -0.00003 -0.00136 135 4XZ -0.00107 0.00081 -0.00036 0.00008 -0.00062 136 4YZ 0.00035 0.00036 -0.00022 -0.00084 0.00098 137 17 H 1S -0.00989 0.02034 -0.00878 -0.00529 -0.03049 138 2S -0.00350 0.01467 -0.00001 -0.01675 -0.02129 139 18 H 1S 0.01142 -0.02669 0.00982 0.01420 0.02483 140 2S 0.01692 -0.06151 0.01884 0.03321 0.03966 141 19 O 1S -0.00817 -0.02660 -0.00953 -0.02436 0.03492 142 2S 0.01260 0.06256 0.03255 0.05494 -0.08913 143 2PX -0.11975 -0.16221 -0.10594 -0.18093 -0.03540 144 2PY -0.05513 -0.08199 -0.03446 -0.07953 -0.06759 145 2PZ -0.07484 -0.18836 -0.07733 -0.08635 -0.08963 146 3S -0.01458 0.03693 -0.02899 0.05864 -0.13468 147 3PX -0.05739 -0.09468 -0.05562 -0.08461 -0.00258 148 3PY -0.04411 -0.05065 -0.03049 -0.06483 -0.05256 149 3PZ -0.03657 -0.09280 -0.04358 -0.06403 -0.05651 150 4XX 0.00397 -0.00732 0.00643 0.00497 0.00520 151 4YY 0.00121 0.00361 0.00068 0.00434 0.00233 152 4ZZ 0.00154 0.00647 0.00547 -0.00851 0.00370 153 4XY 0.00849 0.00830 -0.00376 0.00942 0.00425 154 4XZ 0.00877 0.00426 0.00366 0.00104 0.00578 155 4YZ 0.00613 0.01220 -0.00314 0.00307 0.00522 156 20 O 1S 0.00506 0.00606 -0.00187 0.00720 -0.02204 157 2S -0.01595 -0.01455 0.01745 -0.01528 0.04462 158 2PX 0.02371 -0.05406 -0.04110 0.03138 0.03900 159 2PY -0.05641 -0.02195 0.05732 -0.01759 -0.12849 160 2PZ -0.00377 0.05069 -0.04292 -0.05475 -0.01854 161 3S -0.00280 -0.04408 -0.02610 -0.04176 0.08732 162 3PX 0.01771 -0.04782 -0.02586 0.03641 0.03135 163 3PY -0.03754 -0.02403 0.04145 -0.00843 -0.08186 164 3PZ -0.00728 0.05535 -0.03220 -0.04924 -0.02234 165 4XX -0.00011 -0.00296 0.00359 0.00422 0.00069 166 4YY -0.00240 -0.00041 0.00269 0.00110 -0.00732 167 4ZZ -0.00105 0.00402 0.00273 -0.00165 -0.00196 168 4XY -0.00216 -0.00302 0.00611 0.00029 0.00006 169 4XZ 0.00039 0.00122 -0.00119 0.00038 0.00026 170 4YZ -0.00153 -0.00079 0.00423 0.00014 0.00025 171 21 C 1S 0.00638 0.01152 -0.00990 0.00088 0.00659 172 2S -0.01754 -0.03150 0.03286 0.00093 -0.00918 173 2PX 0.03068 0.02354 -0.02100 0.02323 0.04600 174 2PY -0.00785 -0.03052 -0.02359 -0.03727 0.01696 175 2PZ 0.01915 0.02701 -0.00821 -0.00102 0.03497 176 3S -0.01295 -0.04935 0.04941 -0.00081 0.00519 177 3PX 0.01965 -0.00272 -0.01598 0.03444 0.02794 178 3PY -0.00741 -0.03168 -0.00309 -0.02777 0.00490 179 3PZ 0.00942 0.01389 -0.00428 -0.00634 0.00687 180 4XX 0.00210 0.00733 0.00190 0.00471 -0.00284 181 4YY -0.00472 -0.00926 -0.00494 -0.00647 -0.00306 182 4ZZ 0.00371 0.00745 0.00112 0.00216 0.00512 183 4XY -0.00166 -0.00086 0.00201 -0.00227 -0.00068 184 4XZ 0.00197 0.00588 -0.00055 0.00268 0.00163 185 4YZ -0.00056 -0.00624 0.00076 0.00037 -0.00114 186 22 H 1S 0.00251 0.00527 0.00494 0.00591 -0.00401 187 2S -0.00187 0.03559 -0.00678 -0.02527 -0.02481 188 23 H 1S 0.01540 0.02377 0.00702 0.01456 0.03113 189 2S 0.01493 0.04142 -0.00542 0.01429 0.02963 71 72 73 74 75 71 3PX 0.12473 72 3PY -0.03310 0.05430 73 3PZ -0.06146 0.02262 0.08174 74 4XX 0.00247 0.00219 0.00351 0.00257 75 4YY 0.00008 -0.00157 -0.00049 -0.00066 0.00122 76 4ZZ -0.00044 0.00161 -0.00234 -0.00051 -0.00036 77 4XY -0.00129 0.00261 0.00470 0.00076 -0.00008 78 4XZ 0.00042 0.00122 -0.00012 0.00029 -0.00086 79 4YZ 0.00582 -0.00152 0.00033 0.00050 -0.00004 80 8 H 1S -0.02269 0.03640 -0.06120 -0.00934 -0.00167 81 2S 0.00484 0.02193 -0.05495 -0.00724 -0.00147 82 9 C 1S 0.00176 0.00214 -0.00504 0.00306 -0.00652 83 2S -0.00269 -0.01919 0.01675 -0.00698 0.01196 84 2PX 0.10791 -0.01646 -0.06605 -0.00153 0.00050 85 2PY 0.01351 -0.09538 -0.03742 -0.01249 0.00768 86 2PZ -0.06753 0.01934 0.08653 0.00060 0.00132 87 3S -0.02454 0.00689 0.03435 -0.00353 0.01095 88 3PX 0.06258 -0.01791 -0.05315 -0.00135 -0.00199 89 3PY 0.01792 -0.01861 -0.01742 -0.00402 0.00317 90 3PZ -0.05315 0.01742 0.04910 0.00175 -0.00132 91 4XX -0.00135 0.00402 0.00175 0.00068 -0.00030 92 4YY -0.00199 -0.00317 -0.00132 -0.00030 -0.00012 93 4ZZ 0.00425 0.00188 -0.00196 0.00019 -0.00031 94 4XY 0.00819 -0.00235 -0.00436 0.00013 -0.00009 95 4XZ 0.00003 0.00294 0.00229 0.00006 0.00025 96 4YZ -0.00509 0.00302 0.00620 0.00048 -0.00008 97 10 H 1S 0.00642 0.02494 -0.00021 0.00263 0.00051 98 2S 0.00799 0.02647 -0.00149 0.00349 -0.00296 99 11 H 1S 0.00227 -0.00882 -0.00334 -0.00027 0.00011 100 2S -0.00329 -0.00983 0.00171 0.00021 0.00003 101 12 H 1S 0.01586 0.00394 -0.00445 0.00013 0.00115 102 2S 0.01980 0.00221 -0.00895 -0.00085 0.00170 103 13 C 1S -0.00658 0.00087 0.00574 -0.00012 0.00005 104 2S 0.01730 -0.00302 -0.00704 0.00019 0.00008 105 2PX 0.01932 0.00355 -0.00955 0.00068 -0.00046 106 2PY 0.00217 0.00163 -0.00872 0.00028 0.00026 107 2PZ 0.01183 -0.00358 -0.00538 -0.00014 0.00027 108 3S 0.04974 -0.01821 -0.03324 -0.00132 -0.00051 109 3PX 0.00344 0.00168 -0.00066 0.00064 -0.00060 110 3PY -0.00337 0.00512 -0.00081 0.00024 0.00012 111 3PZ 0.01093 -0.00281 -0.00580 -0.00021 -0.00002 112 4XX -0.00100 -0.00021 0.00097 -0.00006 0.00007 113 4YY 0.00067 -0.00047 -0.00066 0.00003 -0.00001 114 4ZZ -0.00017 0.00081 -0.00019 -0.00002 -0.00004 115 4XY -0.00054 -0.00060 -0.00011 0.00007 -0.00001 116 4XZ 0.00122 -0.00003 -0.00086 0.00001 -0.00003 117 4YZ -0.00033 0.00057 0.00004 0.00002 -0.00003 118 14 H 1S -0.00101 0.00437 0.00150 0.00022 -0.00037 119 2S -0.01119 0.01101 0.00609 0.00037 -0.00044 120 15 H 1S -0.00534 -0.00560 0.00481 -0.00021 0.00033 121 2S -0.02228 -0.00152 0.01616 0.00068 0.00028 122 16 C 1S -0.00620 0.00413 0.00045 -0.00102 0.00005 123 2S 0.00786 -0.00703 -0.00999 0.00157 -0.00062 124 2PX 0.01115 -0.02235 -0.01893 0.00369 -0.00094 125 2PY -0.00189 -0.00382 0.00287 0.00007 -0.00025 126 2PZ -0.00121 0.01032 -0.00721 -0.00053 -0.00026 127 3S 0.01695 -0.01115 -0.01682 0.00053 0.00010 128 3PX -0.00040 -0.00820 -0.00773 0.00120 0.00021 129 3PY 0.01069 -0.00503 -0.00600 -0.00009 -0.00016 130 3PZ -0.00266 0.00539 -0.00719 -0.00164 -0.00010 131 4XX -0.00474 0.00286 0.00364 0.00008 -0.00005 132 4YY 0.00209 -0.00033 -0.00131 -0.00006 0.00005 133 4ZZ 0.00276 -0.00257 -0.00178 -0.00011 0.00000 134 4XY 0.00007 -0.00068 -0.00051 0.00012 -0.00001 135 4XZ 0.00061 -0.00055 -0.00031 0.00013 -0.00004 136 4YZ 0.00028 0.00030 -0.00062 -0.00010 0.00003 137 17 H 1S 0.00988 -0.01592 -0.00562 0.00064 -0.00016 138 2S 0.00873 -0.01604 -0.00795 -0.00125 0.00008 139 18 H 1S -0.01504 0.01742 0.01523 -0.00108 0.00009 140 2S -0.03712 0.02692 0.03099 -0.00019 0.00024 141 19 O 1S 0.00475 -0.01020 0.00952 -0.00322 0.00182 142 2S -0.01373 0.02120 -0.02437 0.00839 -0.00409 143 2PX -0.03146 -0.01152 -0.03241 0.00944 0.00918 144 2PY 0.02144 0.04808 -0.00628 -0.01046 0.01653 145 2PZ -0.07251 -0.03328 -0.03092 -0.02940 0.00565 146 3S -0.02485 0.01206 -0.02986 0.00468 -0.00025 147 3PX -0.02166 0.00067 -0.00691 0.00783 0.00558 148 3PY 0.01952 0.02862 -0.00930 -0.00632 0.01096 149 3PZ -0.03126 -0.02423 -0.02963 -0.02040 0.00316 150 4XX -0.00493 0.00303 0.00340 -0.00032 -0.00004 151 4YY -0.00108 -0.00265 0.00113 0.00061 -0.00085 152 4ZZ 0.00568 0.00102 -0.00309 0.00039 0.00003 153 4XY 0.00179 -0.00214 0.00152 -0.00057 -0.00024 154 4XZ 0.00025 0.00086 -0.00111 -0.00006 -0.00022 155 4YZ 0.00470 -0.00169 -0.00029 0.00114 -0.00030 156 20 O 1S -0.00010 0.00839 -0.00190 0.00001 -0.00112 157 2S 0.00142 -0.01356 0.00722 0.00037 0.00166 158 2PX -0.06130 -0.00425 0.00347 0.00316 -0.00309 159 2PY 0.02257 0.07207 0.02406 -0.00010 0.00537 160 2PZ 0.06052 -0.04181 -0.03842 -0.00257 -0.00238 161 3S -0.00886 -0.03795 -0.00347 -0.00165 0.00285 162 3PX -0.05162 0.00043 0.01115 0.00260 -0.00146 163 3PY 0.00997 0.05021 0.01958 -0.00019 0.00403 164 3PZ 0.05506 -0.03131 -0.03403 -0.00153 -0.00135 165 4XX -0.00177 0.00133 0.00260 -0.00003 0.00007 166 4YY 0.00045 0.00374 0.00171 0.00023 0.00005 167 4ZZ 0.00144 0.00125 -0.00161 0.00020 -0.00008 168 4XY -0.00314 0.00169 0.00009 0.00042 -0.00039 169 4XZ 0.00114 0.00043 0.00069 -0.00002 0.00029 170 4YZ -0.00006 -0.00031 -0.00022 0.00011 -0.00036 171 21 C 1S 0.00869 -0.00707 -0.00110 -0.00090 0.00096 172 2S -0.01919 0.01699 0.00906 0.00265 -0.00239 173 2PX 0.02153 -0.00387 0.00787 -0.00613 0.00374 174 2PY -0.02818 -0.02953 -0.02186 0.00294 -0.00283 175 2PZ 0.02188 0.00445 -0.00484 -0.00296 0.00195 176 3S -0.02303 0.02300 0.01582 0.00059 -0.00173 177 3PX -0.00700 0.00175 0.01561 -0.00036 0.00157 178 3PY -0.01051 0.00031 -0.00461 -0.00021 0.00093 179 3PZ 0.01224 -0.00257 -0.00742 -0.00345 0.00071 180 4XX 0.00316 -0.00097 0.00061 -0.00048 -0.00031 181 4YY -0.00456 -0.00140 -0.00241 0.00034 0.00017 182 4ZZ 0.00388 0.00126 0.00065 0.00021 0.00013 183 4XY 0.00386 0.00347 0.00208 -0.00027 0.00068 184 4XZ 0.00126 0.00087 0.00070 0.00104 -0.00015 185 4YZ -0.00306 0.00150 0.00113 -0.00104 0.00032 186 22 H 1S 0.00738 -0.00321 0.00178 -0.00398 -0.00002 187 2S 0.03243 -0.01792 -0.02142 -0.00782 0.00013 188 23 H 1S 0.01289 0.01181 0.00640 0.00094 0.00056 189 2S 0.01984 0.00734 0.00350 0.00366 0.00073 76 77 78 79 80 76 4ZZ 0.00177 77 4XY -0.00055 0.00157 78 4XZ 0.00049 0.00038 0.00159 79 4YZ 0.00000 0.00056 0.00008 0.00181 80 8 H 1S 0.00676 -0.00634 0.00355 -0.01345 0.21512 81 2S 0.00844 -0.00604 0.00266 -0.01024 0.15897 82 9 C 1S 0.00376 -0.00011 0.00126 -0.00094 0.01685 83 2S -0.00871 0.00072 -0.00299 0.00176 -0.03778 84 2PX 0.00354 -0.01305 -0.00134 0.00411 0.01256 85 2PY -0.01074 -0.00508 -0.00510 -0.00039 -0.04264 86 2PZ -0.00492 0.00442 0.00098 -0.01358 -0.00218 87 3S -0.00908 0.00647 -0.00359 0.00473 -0.07011 88 3PX 0.00425 -0.00819 0.00003 0.00509 0.00642 89 3PY -0.00188 -0.00235 -0.00294 0.00303 -0.02493 90 3PZ -0.00197 0.00436 0.00229 -0.00620 -0.00021 91 4XX 0.00019 -0.00013 0.00006 -0.00048 0.00263 92 4YY -0.00030 0.00009 0.00025 0.00008 0.00051 93 4ZZ 0.00079 0.00000 0.00011 0.00019 0.00228 94 4XY 0.00000 0.00003 0.00031 0.00058 -0.00243 95 4XZ 0.00011 -0.00031 0.00001 -0.00019 0.00114 96 4YZ -0.00019 0.00058 0.00019 0.00061 -0.00701 97 10 H 1S 0.00228 0.00243 0.00114 0.00701 -0.00991 98 2S 0.00487 0.00041 0.00217 0.00665 -0.00501 99 11 H 1S -0.00015 -0.00109 -0.00042 0.00054 -0.00200 100 2S -0.00073 -0.00139 -0.00109 0.00106 -0.00900 101 12 H 1S -0.00051 -0.00130 -0.00029 0.00132 -0.00756 102 2S -0.00047 -0.00010 0.00036 0.00092 -0.00513 103 13 C 1S -0.00043 0.00017 -0.00013 -0.00020 -0.00055 104 2S 0.00076 -0.00072 0.00013 0.00039 0.00176 105 2PX 0.00081 -0.00117 0.00000 0.00086 0.00018 106 2PY 0.00015 0.00033 0.00030 0.00029 -0.00125 107 2PZ 0.00080 0.00008 -0.00001 0.00017 0.00333 108 3S 0.00260 -0.00093 0.00191 0.00113 0.00835 109 3PX 0.00021 -0.00002 0.00029 0.00053 -0.00247 110 3PY -0.00006 0.00104 0.00101 -0.00020 -0.00017 111 3PZ 0.00076 0.00008 0.00045 0.00033 0.00378 112 4XX -0.00007 0.00035 0.00009 -0.00034 0.00117 113 4YY 0.00001 -0.00013 -0.00005 0.00013 -0.00054 114 4ZZ 0.00003 -0.00023 -0.00006 0.00018 -0.00040 115 4XY -0.00004 0.00004 0.00000 0.00001 -0.00033 116 4XZ 0.00007 -0.00002 0.00002 0.00001 0.00018 117 4YZ -0.00001 0.00005 0.00000 -0.00007 0.00017 118 14 H 1S -0.00001 -0.00092 -0.00021 0.00054 -0.00222 119 2S -0.00021 -0.00096 -0.00034 0.00087 -0.00346 120 15 H 1S -0.00032 0.00128 0.00034 -0.00108 0.00274 121 2S -0.00144 0.00305 0.00062 -0.00220 0.00043 122 16 C 1S -0.00016 0.00019 -0.00002 -0.00076 0.00421 123 2S -0.00010 -0.00037 0.00007 0.00131 -0.00921 124 2PX -0.00063 -0.00065 -0.00012 0.00182 -0.01301 125 2PY -0.00044 0.00021 0.00013 -0.00009 -0.00258 126 2PZ 0.00031 -0.00053 -0.00085 -0.00048 0.00493 127 3S 0.00097 -0.00252 -0.00241 0.00406 -0.02192 128 3PX -0.00054 -0.00016 -0.00067 0.00018 -0.00374 129 3PY 0.00021 0.00030 0.00049 0.00080 -0.00556 130 3PZ 0.00151 -0.00096 0.00008 -0.00020 0.01039 131 4XX -0.00012 -0.00002 -0.00026 -0.00012 -0.00003 132 4YY 0.00008 -0.00005 0.00009 0.00007 0.00008 133 4ZZ 0.00012 0.00006 0.00026 0.00005 0.00030 134 4XY -0.00004 -0.00003 -0.00001 0.00007 -0.00049 135 4XZ -0.00001 -0.00005 -0.00010 0.00011 -0.00093 136 4YZ 0.00002 -0.00003 0.00002 -0.00001 0.00025 137 17 H 1S 0.00013 0.00028 0.00112 0.00061 -0.00266 138 2S 0.00120 0.00041 0.00224 -0.00075 0.01259 139 18 H 1S -0.00012 0.00011 -0.00077 -0.00087 0.00330 140 2S -0.00138 0.00081 -0.00156 -0.00221 0.00436 141 19 O 1S -0.00090 -0.00470 -0.00505 -0.00413 0.01282 142 2S 0.00235 0.01079 0.01161 0.00922 -0.02690 143 2PX -0.01398 -0.00448 -0.02005 -0.01220 0.01029 144 2PY -0.00638 0.01261 -0.01476 0.00926 -0.02051 145 2PZ 0.02477 -0.01651 -0.00340 -0.00084 0.05198 146 3S 0.00267 0.01469 0.00972 0.01448 -0.06287 147 3PX -0.01124 0.00028 -0.01187 -0.00699 -0.00199 148 3PY -0.00436 0.00711 -0.01042 0.00564 -0.01345 149 3PZ 0.01746 -0.01091 -0.00064 0.00083 0.04014 150 4XX 0.00019 0.00022 0.00006 -0.00013 0.00263 151 4YY 0.00032 -0.00094 0.00074 -0.00074 0.00078 152 4ZZ -0.00048 0.00014 -0.00023 -0.00017 0.00410 153 4XY 0.00030 0.00006 0.00079 0.00053 -0.00297 154 4XZ 0.00002 0.00024 0.00065 0.00001 0.00342 155 4YZ -0.00107 0.00033 0.00029 0.00010 -0.00327 156 20 O 1S -0.00027 0.00006 0.00024 0.00031 -0.00279 157 2S 0.00067 0.00010 -0.00049 -0.00054 0.00880 158 2PX -0.00288 0.00582 0.00024 0.00542 -0.02792 159 2PY -0.00049 -0.00300 -0.00140 -0.00364 0.02038 160 2PZ 0.00310 0.00420 0.00091 0.00347 -0.00863 161 3S -0.00035 0.00067 -0.00291 -0.00097 0.01003 162 3PX -0.00278 0.00413 0.00006 0.00252 -0.02086 163 3PY -0.00066 -0.00134 -0.00124 -0.00270 0.01409 164 3PZ 0.00229 0.00166 0.00036 0.00313 -0.00676 165 4XX -0.00004 0.00054 0.00008 -0.00008 -0.00019 166 4YY -0.00002 -0.00036 0.00014 -0.00034 0.00068 167 4ZZ 0.00005 -0.00011 -0.00004 0.00041 -0.00004 168 4XY 0.00016 0.00033 0.00011 0.00019 0.00091 169 4XZ -0.00022 0.00000 -0.00009 0.00008 -0.00087 170 4YZ 0.00031 0.00040 0.00015 0.00004 0.00058 171 21 C 1S -0.00057 0.00137 0.00004 0.00181 -0.00639 172 2S 0.00111 -0.00301 0.00068 -0.00437 0.01742 173 2PX -0.00264 0.00532 -0.00384 0.00547 -0.02347 174 2PY 0.00156 -0.00802 -0.00057 -0.00723 0.02367 175 2PZ -0.00165 0.00251 -0.00166 0.00160 -0.00882 176 3S 0.00098 -0.00263 -0.00112 -0.00502 0.02692 177 3PX -0.00328 0.00344 -0.00084 0.00130 -0.01896 178 3PY -0.00015 -0.00334 -0.00257 -0.00314 0.01605 179 3PZ 0.00177 0.00021 0.00038 0.00124 0.00208 180 4XX 0.00078 -0.00045 0.00076 0.00012 0.00020 181 4YY -0.00013 0.00018 -0.00039 -0.00003 -0.00001 182 4ZZ -0.00067 0.00033 -0.00018 0.00020 -0.00167 183 4XY -0.00053 0.00051 -0.00063 0.00023 -0.00039 184 4XZ -0.00079 0.00003 0.00020 -0.00020 -0.00197 185 4YZ 0.00065 -0.00033 -0.00006 0.00012 0.00185 186 22 H 1S 0.00291 -0.00086 0.00022 0.00136 0.00315 187 2S 0.00705 -0.00259 0.00116 0.00381 0.00885 188 23 H 1S -0.00334 0.00174 -0.00116 -0.00005 -0.00859 189 2S -0.00572 0.00256 -0.00167 0.00088 -0.01971 81 82 83 84 85 81 2S 0.14253 82 9 C 1S 0.02111 2.05261 83 2S -0.04292 -0.06335 0.33257 84 2PX 0.02474 0.01176 -0.01998 0.35371 85 2PY -0.07153 -0.00634 0.01501 0.03631 0.42805 86 2PZ 0.00607 0.01404 -0.02170 -0.01905 0.02886 87 3S -0.06765 -0.17197 0.27273 -0.08759 -0.01080 88 3PX 0.00799 0.02120 -0.04292 0.18177 0.03495 89 3PY -0.02647 -0.00657 0.00325 0.04957 0.11867 90 3PZ -0.00149 0.00675 -0.02186 -0.07208 -0.00936 91 4XX 0.00349 -0.01239 -0.01159 0.01053 -0.00768 92 4YY -0.00296 -0.01714 -0.00125 -0.00616 0.01253 93 4ZZ 0.00487 -0.01510 -0.00556 -0.00141 -0.01278 94 4XY -0.00041 -0.00069 0.00120 -0.00172 0.00375 95 4XZ 0.00217 -0.00382 0.00899 0.00965 -0.01029 96 4YZ -0.00665 -0.00389 0.00798 -0.01323 -0.00743 97 10 H 1S -0.00501 -0.06712 0.13219 -0.07498 -0.16956 98 2S -0.00014 -0.01673 0.03913 -0.03836 -0.14224 99 11 H 1S -0.00474 0.00351 -0.00613 0.01582 0.01298 100 2S -0.01453 0.00299 -0.00426 0.02176 0.01746 101 12 H 1S -0.00284 -0.00158 0.00237 0.00430 0.00874 102 2S 0.00157 -0.00291 0.00462 -0.00196 0.01591 103 13 C 1S -0.00210 -0.00252 0.00480 -0.00742 -0.00329 104 2S 0.00548 0.00388 -0.00790 0.02077 0.00691 105 2PX 0.00031 0.00833 -0.01838 0.02875 0.01257 106 2PY -0.00297 -0.00134 0.00289 -0.00193 -0.00484 107 2PZ 0.01127 -0.00374 0.00643 -0.00451 -0.00858 108 3S 0.02173 0.01271 -0.02730 0.02700 0.02355 109 3PX -0.00375 0.00698 -0.01247 0.00066 0.00632 110 3PY -0.00075 -0.00303 0.00508 -0.01966 -0.00941 111 3PZ 0.00922 -0.00322 0.00394 -0.00522 -0.00968 112 4XX 0.00199 -0.00136 0.00219 -0.00744 -0.00215 113 4YY -0.00065 0.00003 -0.00022 0.00284 0.00071 114 4ZZ -0.00129 0.00050 -0.00107 0.00457 0.00135 115 4XY 0.00003 -0.00038 0.00071 -0.00066 -0.00040 116 4XZ 0.00048 0.00042 -0.00107 0.00081 0.00036 117 4YZ -0.00043 0.00008 -0.00035 -0.00036 -0.00022 118 14 H 1S -0.00825 0.00527 -0.00989 0.02034 0.00879 119 2S -0.01427 0.00154 -0.00350 0.01467 0.00001 120 15 H 1S 0.00830 -0.00569 0.01142 -0.02669 -0.00982 121 2S 0.00474 -0.00774 0.01691 -0.06151 -0.01884 122 16 C 1S 0.00015 -0.00111 0.00181 -0.00869 -0.00054 123 2S -0.00447 0.00217 -0.00414 0.01777 0.00136 124 2PX 0.00105 0.00249 -0.00432 0.02088 -0.00079 125 2PY 0.00321 -0.00146 0.00201 -0.00592 0.00077 126 2PZ -0.01333 0.00247 -0.00326 0.01050 -0.00034 127 3S -0.01601 0.00506 -0.00646 0.06640 0.01066 128 3PX 0.00226 0.00016 0.00019 0.00533 -0.00062 129 3PY 0.00098 -0.00059 -0.00054 0.00025 0.00522 130 3PZ 0.00217 0.00228 -0.00320 0.01257 -0.00323 131 4XX -0.00259 -0.00015 0.00025 -0.00239 -0.00105 132 4YY 0.00051 0.00001 -0.00008 0.00133 0.00075 133 4ZZ 0.00254 -0.00016 0.00035 0.00044 0.00031 134 4XY 0.00004 0.00002 0.00012 0.00015 -0.00039 135 4XZ -0.00077 0.00023 -0.00039 0.00156 -0.00014 136 4YZ -0.00041 0.00005 -0.00009 0.00041 0.00071 137 17 H 1S 0.01601 -0.00089 0.00093 0.00030 -0.00055 138 2S 0.03128 -0.00225 0.00354 -0.01051 -0.00519 139 18 H 1S -0.00996 -0.00017 -0.00010 -0.00824 -0.00090 140 2S -0.01571 -0.00101 0.00165 -0.02949 -0.00628 141 19 O 1S 0.01379 -0.00167 0.00506 0.00606 0.00187 142 2S -0.02820 0.00707 -0.01595 -0.01455 -0.01745 143 2PX 0.00388 -0.00948 0.02371 -0.05405 0.04110 144 2PY -0.02783 -0.02371 0.05641 0.02194 0.05732 145 2PZ 0.09371 0.00043 -0.00376 0.05069 0.04293 146 3S -0.05495 -0.00448 -0.00280 -0.04409 0.02610 147 3PX -0.01335 -0.00713 0.01771 -0.04782 0.02586 148 3PY -0.01587 -0.01439 0.03755 0.02403 0.04144 149 3PZ 0.06766 0.00259 -0.00728 0.05535 0.03221 150 4XX 0.00065 0.00035 -0.00011 -0.00296 -0.00359 151 4YY 0.00208 0.00145 -0.00240 -0.00041 -0.00269 152 4ZZ 0.00237 0.00100 -0.00105 0.00402 -0.00273 153 4XY -0.00282 -0.00095 0.00216 0.00302 0.00611 154 4XZ 0.00108 -0.00014 0.00039 0.00122 0.00119 155 4YZ -0.00477 -0.00075 0.00153 0.00079 0.00423 156 20 O 1S -0.00197 0.00575 -0.00817 -0.02660 0.00953 157 2S 0.00720 -0.01014 0.01260 0.06256 -0.03255 158 2PX -0.05717 0.05526 -0.11975 -0.16220 0.10595 159 2PY 0.04583 -0.02650 0.05514 0.08200 -0.03446 160 2PZ 0.00701 0.03854 -0.07484 -0.18836 0.07733 161 3S -0.00120 0.00858 -0.01457 0.03693 0.02899 162 3PX -0.04128 0.02442 -0.05739 -0.09467 0.05562 163 3PY 0.02974 -0.02158 0.04412 0.05065 -0.03049 164 3PZ 0.00662 0.01944 -0.03656 -0.09280 0.04358 165 4XX 0.00011 -0.00264 0.00397 -0.00732 -0.00643 166 4YY 0.00223 -0.00114 0.00121 0.00361 -0.00068 167 4ZZ -0.00076 -0.00133 0.00154 0.00647 -0.00547 168 4XY -0.00028 0.00424 -0.00849 -0.00830 -0.00376 169 4XZ -0.00097 -0.00528 0.00877 0.00426 -0.00366 170 4YZ 0.00074 0.00346 -0.00613 -0.01220 -0.00314 171 21 C 1S -0.00664 -0.00314 0.00638 0.01152 0.00990 172 2S 0.01862 0.00673 -0.01754 -0.03150 -0.03286 173 2PX -0.03204 -0.01268 0.03068 0.02354 0.02100 174 2PY 0.02340 -0.00315 0.00785 0.03052 -0.02359 175 2PZ -0.02333 -0.00738 0.01915 0.02701 0.00821 176 3S 0.02466 0.01015 -0.01295 -0.04935 -0.04941 177 3PX -0.02622 -0.01056 0.01965 -0.00272 0.01597 178 3PY 0.01284 -0.00295 0.00741 0.03168 -0.00310 179 3PZ 0.00067 -0.00561 0.00942 0.01389 0.00428 180 4XX 0.00292 -0.00080 0.00210 0.00733 -0.00190 181 4YY -0.00055 0.00216 -0.00472 -0.00926 0.00494 182 4ZZ -0.00352 -0.00173 0.00371 0.00745 -0.00112 183 4XY -0.00063 -0.00068 0.00166 0.00086 0.00201 184 4XZ -0.00320 -0.00080 0.00197 0.00588 0.00055 185 4YZ 0.00225 -0.00033 0.00055 0.00624 0.00076 186 22 H 1S 0.01186 -0.00128 0.00252 0.00527 -0.00494 187 2S 0.02651 0.00095 -0.00187 0.03558 0.00678 188 23 H 1S -0.02133 -0.00640 0.01540 0.02377 -0.00702 189 2S -0.03375 -0.00610 0.01493 0.04142 0.00542 86 87 88 89 90 86 2PZ 0.37250 87 3S -0.02660 0.29972 88 3PX -0.08695 -0.06707 0.12473 89 3PY -0.01997 0.00400 0.03311 0.05431 90 3PZ 0.15202 0.00051 -0.06146 -0.02263 0.08173 91 4XX 0.01099 -0.00903 0.00247 -0.00219 0.00351 92 4YY -0.00529 -0.00021 0.00008 0.00157 -0.00049 93 4ZZ -0.00455 -0.00500 -0.00044 -0.00161 -0.00234 94 4XY -0.01206 0.00208 0.00129 0.00261 -0.00470 95 4XZ 0.00675 0.00357 0.00042 -0.00122 -0.00012 96 4YZ -0.00864 0.01236 -0.00582 -0.00152 -0.00033 97 10 H 1S -0.18397 0.13428 -0.02269 -0.03640 -0.06120 98 2S -0.16121 0.04264 0.00484 -0.02193 -0.05495 99 11 H 1S -0.00548 -0.02333 0.01586 -0.00394 -0.00445 100 2S -0.01240 -0.02506 0.01979 -0.00221 -0.00895 101 12 H 1S -0.00434 0.01883 0.00227 0.00882 -0.00334 102 2S 0.00488 0.02529 -0.00329 0.00984 0.00171 103 13 C 1S 0.00118 0.00751 -0.00620 -0.00413 0.00045 104 2S -0.00214 -0.01862 0.00786 0.00703 -0.00999 105 2PX -0.00752 -0.03651 0.01115 0.02235 -0.01893 106 2PY -0.00437 0.00836 0.00189 -0.00382 -0.00286 107 2PZ -0.00897 0.02679 -0.00121 -0.01032 -0.00721 108 3S -0.01479 -0.03283 0.01694 0.01115 -0.01681 109 3PX -0.00749 -0.01724 -0.00040 0.00820 -0.00772 110 3PY 0.00328 0.01615 -0.01069 -0.00503 0.00600 111 3PZ -0.01192 0.01053 -0.00267 -0.00539 -0.00719 112 4XX 0.00482 0.00463 -0.00474 -0.00286 0.00364 113 4YY -0.00169 -0.00125 0.00209 0.00033 -0.00131 114 4ZZ -0.00251 -0.00270 0.00276 0.00257 -0.00178 115 4XY 0.00003 0.00136 -0.00007 -0.00068 0.00051 116 4XZ 0.00008 -0.00062 0.00061 0.00055 -0.00031 117 4YZ 0.00084 -0.00098 -0.00028 0.00030 0.00062 118 14 H 1S -0.00529 -0.03049 0.00988 0.01592 -0.00562 119 2S -0.01675 -0.02130 0.00873 0.01604 -0.00796 120 15 H 1S 0.01420 0.02483 -0.01504 -0.01742 0.01523 121 2S 0.03321 0.03965 -0.03712 -0.02693 0.03099 122 16 C 1S 0.00636 0.00590 -0.00658 -0.00087 0.00574 123 2S -0.01399 -0.00783 0.01730 0.00302 -0.00704 124 2PX -0.01474 -0.01472 0.01932 -0.00355 -0.00955 125 2PY 0.00442 0.00700 -0.00217 0.00163 0.00872 126 2PZ -0.01052 -0.01729 0.01183 0.00358 -0.00538 127 3S -0.04808 -0.02351 0.04975 0.01821 -0.03325 128 3PX 0.00110 -0.00234 0.00345 -0.00167 -0.00066 129 3PY -0.00526 0.00615 0.00337 0.00512 0.00081 130 3PZ -0.01130 -0.01200 0.01094 0.00281 -0.00581 131 4XX 0.00074 0.00063 -0.00100 0.00021 0.00096 132 4YY -0.00048 -0.00002 0.00067 0.00047 -0.00066 133 4ZZ -0.00004 -0.00020 -0.00017 -0.00081 -0.00019 134 4XY -0.00053 0.00068 0.00054 -0.00060 0.00011 135 4XZ -0.00103 -0.00133 0.00122 0.00003 -0.00086 136 4YZ -0.00021 -0.00091 0.00033 0.00057 -0.00004 137 17 H 1S 0.00171 0.00694 -0.00101 -0.00437 0.00150 138 2S 0.00986 0.00816 -0.01119 -0.01101 0.00609 139 18 H 1S 0.00462 0.00309 -0.00533 0.00560 0.00481 140 2S 0.02402 0.00910 -0.02228 0.00152 0.01616 141 19 O 1S 0.00720 -0.02204 -0.00010 -0.00839 -0.00190 142 2S -0.01528 0.04462 0.00142 0.01356 0.00723 143 2PX 0.03138 0.03899 -0.06129 0.00425 0.00347 144 2PY 0.01760 0.12848 -0.02258 0.07207 -0.02405 145 2PZ -0.05474 -0.01853 0.06051 0.04181 -0.03842 146 3S -0.04175 0.08732 -0.00886 0.03795 -0.00346 147 3PX 0.03641 0.03135 -0.05161 -0.00043 0.01115 148 3PY 0.00843 0.08186 -0.00997 0.05021 -0.01958 149 3PZ -0.04924 -0.02233 0.05505 0.03132 -0.03403 150 4XX 0.00422 0.00069 -0.00177 -0.00133 0.00260 151 4YY 0.00110 -0.00732 0.00045 -0.00374 0.00171 152 4ZZ -0.00165 -0.00196 0.00144 -0.00125 -0.00161 153 4XY -0.00029 -0.00006 0.00314 0.00169 -0.00009 154 4XZ 0.00038 0.00026 0.00114 -0.00043 0.00069 155 4YZ -0.00014 -0.00025 0.00006 -0.00031 0.00022 156 20 O 1S -0.02436 0.03492 0.00475 0.01020 0.00952 157 2S 0.05495 -0.08913 -0.01373 -0.02120 -0.02437 158 2PX -0.18093 -0.03540 -0.03146 0.01152 -0.03240 159 2PY 0.07954 0.06759 -0.02144 0.04807 0.00629 160 2PZ -0.08634 -0.08963 -0.07251 0.03328 -0.03092 161 3S 0.05864 -0.13467 -0.02484 -0.01206 -0.02986 162 3PX -0.08461 -0.00258 -0.02166 -0.00067 -0.00691 163 3PY 0.06484 0.05256 -0.01952 0.02862 0.00930 164 3PZ -0.06402 -0.05651 -0.03126 0.02423 -0.02964 165 4XX 0.00497 0.00520 -0.00493 -0.00303 0.00340 166 4YY 0.00434 0.00233 -0.00108 0.00265 0.00113 167 4ZZ -0.00851 0.00370 0.00568 -0.00102 -0.00309 168 4XY -0.00942 -0.00425 -0.00179 -0.00214 -0.00152 169 4XZ 0.00103 0.00578 0.00025 -0.00086 -0.00111 170 4YZ -0.00307 -0.00522 -0.00470 -0.00169 0.00029 171 21 C 1S 0.00088 0.00659 0.00869 0.00707 -0.00110 172 2S 0.00092 -0.00918 -0.01919 -0.01699 0.00906 173 2PX 0.02323 0.04600 0.02153 0.00387 0.00788 174 2PY 0.03727 -0.01697 0.02818 -0.02953 0.02186 175 2PZ -0.00102 0.03497 0.02188 -0.00445 -0.00484 176 3S -0.00081 0.00518 -0.02303 -0.02300 0.01582 177 3PX 0.03445 0.02794 -0.00700 -0.00175 0.01562 178 3PY 0.02777 -0.00490 0.01051 0.00031 0.00461 179 3PZ -0.00634 0.00687 0.01224 0.00257 -0.00742 180 4XX 0.00471 -0.00284 0.00316 0.00097 0.00061 181 4YY -0.00647 -0.00306 -0.00456 0.00140 -0.00241 182 4ZZ 0.00216 0.00512 0.00388 -0.00126 0.00065 183 4XY 0.00227 0.00068 -0.00386 0.00347 -0.00208 184 4XZ 0.00268 0.00163 0.00126 -0.00087 0.00070 185 4YZ -0.00037 0.00114 0.00306 0.00150 -0.00113 186 22 H 1S 0.00591 -0.00401 0.00738 0.00321 0.00178 187 2S -0.02527 -0.02480 0.03243 0.01792 -0.02142 188 23 H 1S 0.01456 0.03113 0.01289 -0.01181 0.00640 189 2S 0.01429 0.02963 0.01984 -0.00734 0.00350 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00066 0.00122 93 4ZZ -0.00051 -0.00036 0.00177 94 4XY -0.00076 0.00008 0.00055 0.00157 95 4XZ 0.00029 -0.00086 0.00049 -0.00038 0.00159 96 4YZ -0.00050 0.00004 0.00000 0.00056 -0.00008 97 10 H 1S -0.00934 -0.00167 0.00676 0.00634 0.00355 98 2S -0.00724 -0.00147 0.00844 0.00604 0.00266 99 11 H 1S 0.00013 0.00115 -0.00051 0.00129 -0.00029 100 2S -0.00085 0.00170 -0.00047 0.00010 0.00036 101 12 H 1S -0.00027 0.00011 -0.00015 0.00109 -0.00041 102 2S 0.00020 0.00003 -0.00073 0.00139 -0.00109 103 13 C 1S -0.00102 0.00005 -0.00016 -0.00019 -0.00002 104 2S 0.00157 -0.00062 -0.00010 0.00037 0.00007 105 2PX 0.00369 -0.00094 -0.00063 0.00065 -0.00012 106 2PY -0.00007 0.00025 0.00044 0.00021 -0.00013 107 2PZ -0.00053 -0.00026 0.00031 0.00053 -0.00085 108 3S 0.00053 0.00010 0.00097 0.00252 -0.00241 109 3PX 0.00120 0.00021 -0.00054 0.00016 -0.00067 110 3PY 0.00009 0.00016 -0.00022 0.00030 -0.00049 111 3PZ -0.00164 -0.00010 0.00151 0.00096 0.00008 112 4XX 0.00008 -0.00005 -0.00012 0.00002 -0.00026 113 4YY -0.00006 0.00005 0.00008 0.00005 0.00009 114 4ZZ -0.00011 0.00000 0.00012 -0.00006 0.00026 115 4XY -0.00012 0.00001 0.00004 -0.00003 0.00001 116 4XZ 0.00013 -0.00004 -0.00001 0.00005 -0.00010 117 4YZ 0.00010 -0.00003 -0.00002 -0.00003 -0.00002 118 14 H 1S 0.00064 -0.00016 0.00013 -0.00028 0.00112 119 2S -0.00125 0.00008 0.00120 -0.00041 0.00224 120 15 H 1S -0.00108 0.00009 -0.00012 -0.00011 -0.00077 121 2S -0.00018 0.00024 -0.00138 -0.00081 -0.00156 122 16 C 1S -0.00012 0.00005 -0.00043 -0.00017 -0.00013 123 2S 0.00019 0.00008 0.00076 0.00072 0.00013 124 2PX 0.00068 -0.00046 0.00081 0.00117 0.00000 125 2PY -0.00028 -0.00026 -0.00015 0.00033 -0.00030 126 2PZ -0.00014 0.00027 0.00080 -0.00008 -0.00001 127 3S -0.00132 -0.00051 0.00260 0.00093 0.00191 128 3PX 0.00064 -0.00060 0.00021 0.00002 0.00029 129 3PY -0.00024 -0.00012 0.00006 0.00104 -0.00101 130 3PZ -0.00021 -0.00002 0.00076 -0.00008 0.00045 131 4XX -0.00006 0.00007 -0.00007 -0.00035 0.00009 132 4YY 0.00003 -0.00001 0.00001 0.00013 -0.00005 133 4ZZ -0.00002 -0.00003 0.00003 0.00023 -0.00006 134 4XY -0.00007 0.00001 0.00004 0.00004 0.00000 135 4XZ 0.00001 -0.00003 0.00007 0.00002 0.00002 136 4YZ -0.00002 0.00003 0.00001 0.00005 0.00000 137 17 H 1S 0.00022 -0.00037 -0.00001 0.00092 -0.00020 138 2S 0.00037 -0.00044 -0.00021 0.00096 -0.00034 139 18 H 1S -0.00021 0.00033 -0.00032 -0.00128 0.00034 140 2S 0.00068 0.00028 -0.00144 -0.00305 0.00062 141 19 O 1S 0.00001 -0.00112 -0.00027 -0.00006 0.00024 142 2S 0.00037 0.00166 0.00067 -0.00010 -0.00049 143 2PX 0.00316 -0.00309 -0.00288 -0.00582 0.00024 144 2PY 0.00010 -0.00537 0.00049 -0.00300 0.00140 145 2PZ -0.00257 -0.00238 0.00310 -0.00420 0.00091 146 3S -0.00164 0.00285 -0.00035 -0.00067 -0.00291 147 3PX 0.00260 -0.00146 -0.00278 -0.00413 0.00006 148 3PY 0.00019 -0.00403 0.00066 -0.00134 0.00124 149 3PZ -0.00153 -0.00135 0.00229 -0.00166 0.00036 150 4XX -0.00003 0.00007 -0.00004 -0.00054 0.00008 151 4YY 0.00023 0.00005 -0.00002 0.00036 0.00014 152 4ZZ 0.00020 -0.00008 0.00005 0.00011 -0.00004 153 4XY -0.00042 0.00039 -0.00016 0.00033 -0.00011 154 4XZ -0.00002 0.00029 -0.00022 0.00000 -0.00009 155 4YZ -0.00011 0.00036 -0.00031 0.00040 -0.00015 156 20 O 1S -0.00322 0.00182 -0.00090 0.00470 -0.00505 157 2S 0.00839 -0.00409 0.00235 -0.01079 0.01161 158 2PX 0.00944 0.00918 -0.01398 0.00448 -0.02005 159 2PY 0.01046 -0.01653 0.00638 0.01261 0.01476 160 2PZ -0.02940 0.00565 0.02477 0.01651 -0.00340 161 3S 0.00468 -0.00024 0.00267 -0.01469 0.00972 162 3PX 0.00783 0.00558 -0.01124 -0.00028 -0.01187 163 3PY 0.00632 -0.01096 0.00436 0.00711 0.01042 164 3PZ -0.02040 0.00316 0.01746 0.01091 -0.00064 165 4XX -0.00032 -0.00004 0.00019 -0.00022 0.00006 166 4YY 0.00061 -0.00085 0.00032 0.00094 0.00074 167 4ZZ 0.00039 0.00003 -0.00048 -0.00014 -0.00023 168 4XY 0.00057 0.00024 -0.00030 0.00006 -0.00079 169 4XZ -0.00006 -0.00022 0.00002 -0.00024 0.00065 170 4YZ -0.00114 0.00030 0.00107 0.00033 -0.00029 171 21 C 1S -0.00090 0.00096 -0.00057 -0.00137 0.00004 172 2S 0.00265 -0.00239 0.00111 0.00301 0.00068 173 2PX -0.00613 0.00375 -0.00264 -0.00532 -0.00384 174 2PY -0.00294 0.00283 -0.00156 -0.00802 0.00057 175 2PZ -0.00296 0.00195 -0.00165 -0.00251 -0.00166 176 3S 0.00059 -0.00173 0.00098 0.00263 -0.00112 177 3PX -0.00036 0.00157 -0.00328 -0.00344 -0.00084 178 3PY 0.00021 -0.00093 0.00015 -0.00334 0.00257 179 3PZ -0.00345 0.00071 0.00177 -0.00021 0.00038 180 4XX -0.00048 -0.00031 0.00078 0.00045 0.00076 181 4YY 0.00034 0.00017 -0.00013 -0.00018 -0.00039 182 4ZZ 0.00021 0.00013 -0.00067 -0.00033 -0.00018 183 4XY 0.00027 -0.00068 0.00053 0.00051 0.00063 184 4XZ 0.00104 -0.00015 -0.00079 -0.00003 0.00020 185 4YZ 0.00104 -0.00032 -0.00065 -0.00033 0.00006 186 22 H 1S -0.00398 -0.00002 0.00291 0.00086 0.00022 187 2S -0.00782 0.00013 0.00705 0.00259 0.00116 188 23 H 1S 0.00094 0.00056 -0.00334 -0.00174 -0.00116 189 2S 0.00366 0.00073 -0.00572 -0.00256 -0.00167 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.01345 0.21512 98 2S 0.01024 0.15897 0.14252 99 11 H 1S -0.00132 -0.00755 -0.00284 0.21689 100 2S -0.00092 -0.00513 0.00157 0.17480 0.16312 101 12 H 1S -0.00054 -0.00200 -0.00474 0.00167 -0.00097 102 2S -0.00106 -0.00900 -0.01453 -0.00097 -0.00327 103 13 C 1S 0.00076 0.00421 0.00015 0.01192 0.01495 104 2S -0.00131 -0.00921 -0.00447 -0.02350 -0.02651 105 2PX -0.00182 -0.01301 0.00105 -0.02590 -0.05280 106 2PY -0.00009 0.00258 -0.00321 0.03151 0.05873 107 2PZ 0.00048 0.00493 -0.01332 -0.02255 -0.04427 108 3S -0.00406 -0.02192 -0.01601 -0.07034 -0.07135 109 3PX -0.00018 -0.00374 0.00226 -0.02243 -0.03188 110 3PY 0.00080 0.00556 -0.00098 0.00898 0.01736 111 3PZ 0.00020 0.01039 0.00217 -0.01991 -0.02753 112 4XX 0.00012 -0.00003 -0.00259 -0.00107 -0.00228 113 4YY -0.00007 0.00008 0.00051 0.00654 0.00714 114 4ZZ -0.00005 0.00030 0.00254 -0.00226 -0.00258 115 4XY 0.00007 0.00049 -0.00004 -0.00353 -0.00143 116 4XZ -0.00011 -0.00093 -0.00077 -0.00070 -0.00284 117 4YZ -0.00001 -0.00025 0.00041 -0.00328 -0.00149 118 14 H 1S -0.00061 -0.00266 0.01601 -0.01313 -0.00817 119 2S 0.00075 0.01259 0.03128 -0.01111 -0.00323 120 15 H 1S 0.00087 0.00330 -0.00996 -0.00866 -0.00363 121 2S 0.00221 0.00436 -0.01571 -0.00561 -0.00187 122 16 C 1S 0.00020 -0.00055 -0.00210 -0.00735 -0.00920 123 2S -0.00039 0.00176 0.00548 0.01455 0.01851 124 2PX -0.00086 0.00018 0.00031 0.00327 0.01493 125 2PY 0.00029 0.00125 0.00297 -0.03619 -0.05934 126 2PZ -0.00017 0.00333 0.01127 0.00280 0.01379 127 3S -0.00113 0.00836 0.02173 0.04866 0.05329 128 3PX -0.00053 -0.00247 -0.00375 -0.00062 0.00390 129 3PY -0.00020 0.00017 0.00075 -0.03681 -0.04916 130 3PZ -0.00033 0.00378 0.00922 0.00266 0.00733 131 4XX 0.00034 0.00117 0.00199 -0.00016 0.00001 132 4YY -0.00013 -0.00054 -0.00065 -0.00012 0.00025 133 4ZZ -0.00018 -0.00040 -0.00129 -0.00079 -0.00199 134 4XY 0.00001 0.00033 -0.00003 0.00162 0.00254 135 4XZ -0.00002 0.00018 0.00048 0.00031 0.00110 136 4YZ -0.00007 -0.00017 0.00043 0.00123 0.00178 137 17 H 1S -0.00054 -0.00222 -0.00824 -0.00710 -0.01833 138 2S -0.00087 -0.00346 -0.01426 -0.01348 -0.02634 139 18 H 1S 0.00108 0.00274 0.00830 -0.00553 -0.01301 140 2S 0.00220 0.00043 0.00474 -0.01238 -0.01781 141 19 O 1S -0.00031 -0.00279 -0.00197 0.00034 0.00124 142 2S 0.00054 0.00880 0.00720 -0.00088 -0.00302 143 2PX -0.00542 -0.02792 -0.05716 0.00065 0.00815 144 2PY -0.00364 -0.02038 -0.04583 0.00349 0.00103 145 2PZ -0.00347 -0.00863 0.00700 0.00569 -0.00002 146 3S 0.00097 0.01003 -0.00120 -0.00296 -0.00582 147 3PX -0.00252 -0.02086 -0.04128 0.00011 0.00565 148 3PY -0.00270 -0.01409 -0.02974 0.00390 0.00233 149 3PZ -0.00313 -0.00676 0.00661 0.00487 -0.00050 150 4XX 0.00008 -0.00019 0.00011 -0.00010 0.00025 151 4YY 0.00034 0.00068 0.00223 0.00003 -0.00002 152 4ZZ -0.00041 -0.00004 -0.00076 0.00005 -0.00007 153 4XY 0.00019 -0.00091 0.00028 0.00015 0.00003 154 4XZ -0.00008 -0.00087 -0.00097 0.00001 -0.00015 155 4YZ 0.00004 -0.00058 -0.00074 0.00004 0.00035 156 20 O 1S 0.00413 0.01282 0.01379 0.00125 -0.00309 157 2S -0.00922 -0.02690 -0.02820 -0.00261 0.00678 158 2PX 0.01220 0.01029 0.00389 0.00526 0.00002 159 2PY 0.00926 0.02050 0.02782 0.00239 -0.01304 160 2PZ 0.00084 0.05198 0.09370 -0.00185 0.00161 161 3S -0.01448 -0.06288 -0.05496 -0.00517 0.01142 162 3PX 0.00699 -0.00199 -0.01334 0.00311 -0.00016 163 3PY 0.00564 0.01345 0.01586 0.00103 -0.00824 164 3PZ -0.00083 0.04014 0.06766 0.00062 0.00427 165 4XX 0.00013 0.00263 0.00065 -0.00048 -0.00078 166 4YY 0.00074 0.00078 0.00208 0.00063 -0.00041 167 4ZZ 0.00017 0.00410 0.00237 0.00014 0.00015 168 4XY 0.00053 0.00297 0.00282 0.00034 0.00006 169 4XZ -0.00001 0.00342 0.00108 -0.00031 0.00008 170 4YZ 0.00010 0.00327 0.00477 -0.00055 -0.00024 171 21 C 1S -0.00181 -0.00639 -0.00664 0.00010 0.00086 172 2S 0.00437 0.01742 0.01862 -0.00066 -0.00313 173 2PX -0.00547 -0.02347 -0.03204 -0.00114 0.00343 174 2PY -0.00723 -0.02367 -0.02340 -0.00163 0.00631 175 2PZ -0.00160 -0.00882 -0.02333 0.00106 0.00331 176 3S 0.00502 0.02692 0.02466 -0.00023 -0.00303 177 3PX -0.00130 -0.01896 -0.02622 -0.00044 0.00209 178 3PY -0.00314 -0.01605 -0.01284 0.00108 0.00436 179 3PZ -0.00124 0.00208 0.00067 -0.00048 0.00068 180 4XX -0.00012 0.00020 0.00292 -0.00008 -0.00033 181 4YY 0.00003 -0.00001 -0.00055 0.00007 0.00029 182 4ZZ -0.00020 -0.00167 -0.00352 0.00010 0.00030 183 4XY 0.00023 0.00039 0.00063 0.00008 -0.00018 184 4XZ 0.00020 -0.00197 -0.00320 0.00028 0.00021 185 4YZ 0.00012 -0.00185 -0.00224 0.00034 -0.00030 186 22 H 1S -0.00136 0.00315 0.01186 -0.00109 -0.00100 187 2S -0.00382 0.00885 0.02651 -0.00069 -0.00061 188 23 H 1S 0.00005 -0.00859 -0.02133 0.00047 0.00154 189 2S -0.00088 -0.01971 -0.03375 0.00051 0.00165 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17480 0.16312 103 13 C 1S -0.00735 -0.00920 2.05093 104 2S 0.01455 0.01851 -0.05356 0.30675 105 2PX 0.00327 0.01493 0.00216 -0.00247 0.39946 106 2PY 0.03619 0.05934 0.00197 -0.00049 0.00273 107 2PZ 0.00280 0.01379 0.00106 -0.00015 -0.00826 108 3S 0.04866 0.05329 -0.18822 0.28344 0.02739 109 3PX -0.00061 0.00390 -0.00084 -0.00408 0.18488 110 3PY 0.03681 0.04916 -0.00045 -0.00297 0.00883 111 3PZ 0.00266 0.00733 0.00065 -0.00479 0.00274 112 4XX -0.00016 0.00001 -0.01716 -0.00165 -0.01424 113 4YY -0.00012 0.00026 -0.01550 -0.00526 0.00118 114 4ZZ -0.00079 -0.00199 -0.01720 -0.00155 0.00941 115 4XY -0.00162 -0.00254 -0.00095 0.00184 -0.01373 116 4XZ 0.00031 0.00110 0.00087 -0.00221 0.01148 117 4YZ -0.00123 -0.00178 -0.00108 0.00202 0.00121 118 14 H 1S -0.00710 -0.01833 -0.05232 0.10153 0.05699 119 2S -0.01348 -0.02633 -0.00563 0.02059 0.05728 120 15 H 1S -0.00554 -0.01301 -0.05287 0.10266 -0.24469 121 2S -0.01239 -0.01781 -0.00681 0.02188 -0.21797 122 16 C 1S 0.01192 0.01495 0.01005 -0.01959 -0.00333 123 2S -0.02350 -0.02651 -0.01959 0.03093 0.00747 124 2PX -0.02591 -0.05281 -0.00333 0.00747 0.00232 125 2PY -0.03151 -0.05872 0.06220 -0.12851 -0.00261 126 2PZ -0.02255 -0.04427 -0.00195 0.00417 0.00518 127 3S -0.07034 -0.07135 0.00743 0.01044 0.00700 128 3PX -0.02243 -0.03189 -0.00123 0.00546 -0.00955 129 3PY -0.00897 -0.01736 0.01339 -0.04076 0.01498 130 3PZ -0.01991 -0.02752 -0.00141 0.00469 -0.00256 131 4XX -0.00107 -0.00228 0.00213 -0.00499 0.00014 132 4YY 0.00654 0.00714 -0.00691 0.01194 -0.00050 133 4ZZ -0.00226 -0.00258 0.00191 -0.00471 -0.00084 134 4XY 0.00353 0.00143 -0.00027 0.00034 -0.01106 135 4XZ -0.00070 -0.00284 -0.00003 0.00021 -0.00040 136 4YZ 0.00328 0.00149 -0.00016 0.00014 0.00058 137 17 H 1S -0.01313 -0.00818 0.00750 -0.01927 -0.00768 138 2S -0.01111 -0.00323 0.00827 -0.01896 -0.02007 139 18 H 1S -0.00866 -0.00363 0.00849 -0.02092 0.02233 140 2S -0.00561 -0.00187 0.01082 -0.02314 0.03249 141 19 O 1S 0.00125 -0.00309 0.00015 0.00042 0.00037 142 2S -0.00261 0.00678 -0.00020 -0.00070 -0.00066 143 2PX 0.00526 0.00002 0.00393 -0.00729 -0.00858 144 2PY -0.00239 0.01305 0.00083 0.00074 -0.00008 145 2PZ -0.00185 0.00161 -0.00361 0.00759 0.00807 146 3S -0.00517 0.01142 -0.00062 -0.00499 -0.00697 147 3PX 0.00311 -0.00016 0.00366 -0.00588 -0.00780 148 3PY -0.00103 0.00824 0.00033 0.00159 0.00074 149 3PZ 0.00062 0.00427 -0.00369 0.00831 0.00906 150 4XX -0.00048 -0.00078 0.00027 -0.00037 -0.00026 151 4YY 0.00063 -0.00041 0.00008 0.00010 0.00004 152 4ZZ 0.00014 0.00015 -0.00004 0.00041 0.00041 153 4XY -0.00034 -0.00006 -0.00015 0.00024 0.00029 154 4XZ -0.00032 0.00008 -0.00001 -0.00003 0.00002 155 4YZ 0.00055 0.00024 0.00000 -0.00006 0.00011 156 20 O 1S 0.00034 0.00124 0.00044 -0.00157 -0.00371 157 2S -0.00088 -0.00302 -0.00137 0.00300 0.00679 158 2PX 0.00065 0.00815 0.00296 -0.01008 -0.01532 159 2PY -0.00349 -0.00103 0.00165 0.00188 -0.00018 160 2PZ 0.00569 -0.00002 0.00003 -0.00152 0.00341 161 3S -0.00296 -0.00582 -0.00055 0.01055 0.02855 162 3PX 0.00011 0.00565 0.00206 -0.00959 -0.01531 163 3PY -0.00390 -0.00233 0.00172 0.00105 0.00127 164 3PZ 0.00487 -0.00050 -0.00059 -0.00081 0.00060 165 4XX -0.00010 0.00025 0.00012 -0.00090 -0.00191 166 4YY 0.00003 -0.00002 -0.00010 -0.00042 -0.00058 167 4ZZ 0.00005 -0.00007 -0.00034 -0.00011 -0.00008 168 4XY -0.00015 -0.00003 0.00009 -0.00065 -0.00087 169 4XZ 0.00001 -0.00015 0.00013 0.00010 0.00037 170 4YZ -0.00004 -0.00035 0.00005 -0.00045 -0.00045 171 21 C 1S 0.00010 0.00086 -0.00054 0.00085 0.00145 172 2S -0.00066 -0.00313 0.00146 -0.00316 -0.00494 173 2PX -0.00114 0.00343 -0.00150 0.00258 0.00379 174 2PY 0.00164 -0.00631 -0.00098 0.00132 0.00601 175 2PZ 0.00106 0.00331 -0.00051 0.00143 0.00241 176 3S -0.00023 -0.00303 0.00214 -0.00368 -0.00726 177 3PX -0.00044 0.00209 0.00085 -0.00243 -0.00254 178 3PY -0.00108 -0.00436 -0.00014 0.00061 0.00593 179 3PZ -0.00048 0.00068 -0.00081 0.00134 0.00148 180 4XX -0.00008 -0.00033 -0.00030 0.00069 0.00092 181 4YY 0.00007 0.00029 0.00022 -0.00059 -0.00082 182 4ZZ 0.00010 0.00030 -0.00011 0.00020 0.00015 183 4XY -0.00008 0.00018 0.00013 0.00007 0.00021 184 4XZ 0.00028 0.00021 0.00006 -0.00001 -0.00004 185 4YZ -0.00034 0.00030 -0.00009 0.00026 -0.00002 186 22 H 1S -0.00109 -0.00100 -0.00114 0.00218 0.00313 187 2S -0.00069 -0.00061 -0.00344 0.00717 0.01062 188 23 H 1S 0.00047 0.00154 0.00011 0.00010 -0.00003 189 2S 0.00051 0.00165 -0.00052 0.00168 0.00245 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00398 0.40015 108 3S 0.00449 0.02951 0.31661 109 3PX 0.00135 0.00023 0.01343 0.08894 110 3PY 0.17478 0.00087 0.00454 0.00399 0.08740 111 3PZ 0.00166 0.17903 0.01442 0.00470 0.00054 112 4XX -0.00838 0.01103 0.00061 -0.00655 -0.00340 113 4YY 0.01525 0.00028 -0.00513 0.00060 0.00600 114 4ZZ -0.01006 -0.01441 -0.00144 0.00411 -0.00421 115 4XY -0.00047 0.00100 0.00145 -0.00648 -0.00089 116 4XZ 0.00052 0.00893 -0.00055 0.00512 0.00077 117 4YZ -0.00053 -0.01458 0.00172 0.00046 -0.00034 118 14 H 1S -0.09044 -0.24609 0.07881 0.02311 -0.04111 119 2S -0.07745 -0.22660 -0.00345 0.02449 -0.03434 120 15 H 1S -0.08047 0.06952 0.08698 -0.11388 -0.04155 121 2S -0.06586 0.06411 0.00977 -0.09998 -0.03170 122 16 C 1S -0.06220 -0.00195 0.00743 -0.00123 -0.01339 123 2S 0.12851 0.00418 0.01043 0.00547 0.04076 124 2PX 0.00259 0.00518 0.00699 -0.00955 -0.01499 125 2PY -0.31517 0.00034 -0.12405 0.00029 -0.14739 126 2PZ -0.00035 0.00448 0.00172 0.00000 -0.00994 127 3S 0.12405 0.00173 -0.02347 0.00318 0.02728 128 3PX -0.00030 -0.00001 0.00318 -0.00936 -0.00758 129 3PY -0.14739 0.00993 -0.02728 0.00757 -0.06679 130 3PZ -0.00428 -0.00656 0.00286 -0.00269 -0.00691 131 4XX -0.00739 -0.00084 -0.00733 0.00053 -0.00364 132 4YY 0.00832 -0.00006 0.01334 -0.00060 0.00464 133 4ZZ -0.00779 -0.00005 -0.00345 -0.00042 -0.00364 134 4XY 0.00012 0.00061 0.00013 -0.00558 -0.00026 135 4XZ -0.00087 -0.00033 -0.00019 -0.00055 -0.00122 136 4YZ -0.00013 -0.01102 0.00030 0.00002 0.00018 137 17 H 1S -0.02963 0.02138 -0.02029 -0.00205 -0.01691 138 2S -0.05420 0.03577 -0.01040 -0.00787 -0.02234 139 18 H 1S -0.02680 -0.00813 -0.03329 0.01771 -0.01206 140 2S -0.05106 -0.01879 -0.03855 0.02212 -0.01847 141 19 O 1S -0.00041 -0.00059 -0.00489 -0.00123 -0.00170 142 2S 0.00025 0.00108 0.01225 0.00373 0.00436 143 2PX -0.00459 -0.00520 -0.03590 -0.00294 -0.00522 144 2PY -0.00242 -0.00214 -0.01185 -0.00707 -0.00814 145 2PZ 0.00167 0.00525 0.03073 -0.00085 -0.00402 146 3S 0.00506 0.00339 0.01358 0.00142 0.00753 147 3PX -0.00547 -0.00518 -0.02873 -0.00212 -0.00357 148 3PY -0.00191 -0.00125 -0.00689 -0.00480 -0.00664 149 3PZ 0.00125 0.00448 0.03048 0.00030 -0.00307 150 4XX -0.00051 -0.00048 -0.00159 0.00004 -0.00025 151 4YY -0.00005 -0.00014 0.00021 0.00025 0.00046 152 4ZZ -0.00037 0.00005 0.00074 -0.00005 -0.00043 153 4XY 0.00001 0.00011 0.00152 0.00009 0.00002 154 4XZ 0.00013 -0.00009 0.00053 0.00008 0.00030 155 4YZ 0.00004 -0.00009 -0.00006 0.00024 0.00008 156 20 O 1S 0.00109 0.00111 -0.00155 -0.00042 0.00367 157 2S -0.00234 -0.00124 -0.00300 -0.00192 -0.00816 158 2PX 0.00093 0.00048 -0.01343 0.00447 0.01166 159 2PY 0.00206 -0.00205 -0.03549 -0.01304 0.00111 160 2PZ 0.00211 0.00841 0.03274 0.00614 -0.00409 161 3S -0.00687 -0.01185 0.01108 0.01173 -0.01352 162 3PX -0.00032 0.00167 -0.01575 -0.00004 0.00815 163 3PY 0.00053 -0.00237 -0.02545 -0.00761 0.00040 164 3PZ 0.00217 0.00828 0.02359 0.00190 -0.00476 165 4XX 0.00015 0.00081 -0.00072 -0.00083 0.00053 166 4YY 0.00020 0.00036 -0.00274 -0.00091 0.00032 167 4ZZ -0.00015 0.00070 -0.00033 -0.00005 -0.00009 168 4XY 0.00031 0.00007 -0.00087 0.00015 0.00069 169 4XZ -0.00003 -0.00006 -0.00093 -0.00011 -0.00013 170 4YZ 0.00006 0.00042 0.00078 0.00027 0.00010 171 21 C 1S -0.00079 0.00008 0.00408 0.00122 -0.00091 172 2S 0.00162 -0.00042 -0.01164 -0.00217 0.00357 173 2PX -0.00213 -0.00053 0.01697 0.00153 -0.00550 174 2PY -0.00249 -0.00262 0.00749 0.00584 -0.00294 175 2PZ -0.00040 -0.00197 0.00015 0.00061 -0.00067 176 3S 0.00447 -0.00090 -0.01288 -0.00265 0.00542 177 3PX -0.00088 -0.00502 -0.00459 -0.00042 0.00044 178 3PY -0.00186 -0.00317 -0.00563 0.00172 -0.00378 179 3PZ -0.00003 0.00104 0.00580 -0.00013 -0.00114 180 4XX 0.00011 0.00026 0.00219 -0.00009 -0.00032 181 4YY -0.00006 -0.00003 -0.00107 0.00010 0.00016 182 4ZZ -0.00007 -0.00029 -0.00025 -0.00010 -0.00011 183 4XY -0.00007 -0.00022 -0.00194 -0.00061 -0.00048 184 4XZ 0.00004 -0.00048 -0.00198 -0.00010 0.00035 185 4YZ 0.00008 -0.00009 -0.00025 -0.00042 0.00011 186 22 H 1S 0.00017 0.00208 0.01395 0.00033 -0.00268 187 2S -0.00033 0.00672 0.03204 0.00213 -0.00669 188 23 H 1S -0.00019 -0.00255 -0.00593 -0.00051 0.00054 189 2S -0.00261 -0.00161 -0.00471 0.00073 -0.00161 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00441 0.00161 113 4YY 0.00025 -0.00038 0.00123 114 4ZZ -0.00604 -0.00066 -0.00029 0.00156 115 4XY 0.00022 0.00053 -0.00020 -0.00031 0.00089 116 4XZ 0.00403 -0.00012 0.00003 0.00001 -0.00040 117 4YZ -0.00671 -0.00036 -0.00016 0.00052 0.00001 118 14 H 1S -0.11026 -0.00782 -0.00511 0.01314 -0.00170 119 2S -0.09887 -0.00873 -0.00338 0.01364 -0.00232 120 15 H 1S 0.02494 0.01312 -0.00578 -0.00705 0.00990 121 2S 0.02282 0.01314 -0.00444 -0.00742 0.00889 122 16 C 1S -0.00141 0.00213 -0.00691 0.00191 0.00027 123 2S 0.00469 -0.00499 0.01194 -0.00471 -0.00034 124 2PX -0.00256 0.00014 -0.00050 -0.00084 0.01106 125 2PY 0.00427 0.00739 -0.00832 0.00779 0.00012 126 2PZ -0.00656 -0.00084 -0.00006 -0.00005 -0.00061 127 3S 0.00286 -0.00733 0.01334 -0.00345 -0.00013 128 3PX -0.00269 0.00053 -0.00060 -0.00042 0.00558 129 3PY 0.00691 0.00364 -0.00464 0.00364 -0.00026 130 3PZ -0.00628 -0.00072 -0.00028 0.00062 0.00008 131 4XX -0.00072 0.00003 -0.00009 0.00031 -0.00041 132 4YY -0.00028 -0.00009 -0.00007 -0.00023 0.00008 133 4ZZ 0.00062 0.00031 -0.00023 0.00014 0.00029 134 4XY -0.00008 0.00041 -0.00008 -0.00029 0.00073 135 4XZ -0.00054 -0.00002 -0.00008 0.00004 0.00033 136 4YZ -0.00516 -0.00030 -0.00007 0.00041 -0.00011 137 17 H 1S 0.01669 0.00168 0.00191 -0.00098 0.00208 138 2S 0.02286 0.00396 -0.00144 -0.00103 0.00259 139 18 H 1S -0.00087 -0.00159 0.00270 0.00160 -0.00756 140 2S -0.00801 -0.00111 -0.00044 0.00324 -0.00705 141 19 O 1S -0.00039 -0.00012 0.00003 0.00011 -0.00017 142 2S 0.00091 0.00034 -0.00012 -0.00034 0.00034 143 2PX -0.00687 0.00105 -0.00047 -0.00047 -0.00025 144 2PY -0.00425 -0.00003 0.00019 0.00049 -0.00005 145 2PZ 0.00183 -0.00118 0.00025 0.00073 -0.00016 146 3S 0.00147 0.00070 -0.00016 -0.00058 0.00126 147 3PX -0.00616 0.00108 -0.00051 -0.00048 -0.00023 148 3PY -0.00281 -0.00013 0.00027 0.00030 -0.00013 149 3PZ 0.00229 -0.00099 0.00025 0.00052 -0.00030 150 4XX -0.00035 0.00000 -0.00003 0.00005 -0.00004 151 4YY 0.00005 0.00003 -0.00003 -0.00003 -0.00002 152 4ZZ 0.00006 0.00003 0.00000 -0.00004 -0.00003 153 4XY 0.00013 -0.00007 0.00004 0.00004 0.00002 154 4XZ -0.00008 0.00001 -0.00001 -0.00001 0.00001 155 4YZ 0.00010 -0.00005 0.00003 0.00001 0.00001 156 20 O 1S -0.00071 0.00051 -0.00008 -0.00048 0.00014 157 2S 0.00097 -0.00101 0.00029 0.00113 -0.00024 158 2PX -0.01571 0.00386 -0.00161 -0.00363 0.00018 159 2PY -0.00289 0.00036 0.00047 0.00057 -0.00002 160 2PZ 0.03341 -0.00241 0.00108 0.00235 0.00008 161 3S -0.00007 -0.00312 0.00022 0.00269 -0.00112 162 3PX -0.01213 0.00320 -0.00123 -0.00273 0.00027 163 3PY -0.00169 0.00004 0.00027 0.00060 -0.00008 164 3PZ 0.02471 -0.00227 0.00116 0.00196 0.00018 165 4XX 0.00058 0.00032 -0.00008 -0.00019 0.00006 166 4YY -0.00001 0.00003 0.00004 0.00003 0.00001 167 4ZZ -0.00031 -0.00004 0.00002 -0.00001 0.00001 168 4XY -0.00047 0.00017 -0.00006 -0.00016 0.00001 169 4XZ 0.00010 -0.00010 0.00002 0.00010 -0.00001 170 4YZ 0.00133 0.00000 -0.00001 0.00003 0.00002 171 21 C 1S 0.00031 -0.00031 0.00000 0.00011 0.00001 172 2S -0.00058 0.00073 -0.00023 -0.00036 0.00000 173 2PX 0.00191 -0.00097 0.00021 0.00065 0.00000 174 2PY -0.00001 -0.00137 0.00013 0.00087 -0.00032 175 2PZ -0.00484 -0.00043 0.00010 0.00016 -0.00004 176 3S -0.00071 0.00106 -0.00024 -0.00076 -0.00002 177 3PX -0.00325 -0.00011 -0.00020 0.00032 0.00003 178 3PY -0.00148 -0.00128 0.00032 0.00110 -0.00037 179 3PZ 0.00192 -0.00064 0.00019 0.00051 0.00001 180 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 181 4YY -0.00035 0.00015 -0.00006 -0.00011 0.00001 182 4ZZ -0.00077 -0.00003 0.00001 -0.00001 -0.00001 183 4XY 0.00010 -0.00004 0.00004 0.00009 -0.00002 184 4XZ -0.00125 0.00006 -0.00001 -0.00008 -0.00001 185 4YZ -0.00107 0.00010 -0.00003 -0.00009 0.00000 186 22 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 187 2S 0.01307 -0.00196 0.00080 0.00139 -0.00004 188 23 H 1S -0.00587 0.00010 -0.00005 -0.00019 -0.00003 189 2S -0.00809 0.00038 -0.00008 -0.00058 -0.00004 116 117 118 119 120 116 4XZ 0.00065 117 4YZ -0.00032 0.00095 118 14 H 1S -0.00470 0.01047 0.21677 119 2S -0.00364 0.00946 0.17930 0.17241 120 15 H 1S -0.00626 -0.00220 -0.02461 -0.05553 0.21519 121 2S -0.00503 -0.00252 -0.05111 -0.06291 0.17214 122 16 C 1S -0.00003 0.00016 0.00750 0.00827 0.00849 123 2S 0.00021 -0.00014 -0.01927 -0.01896 -0.02092 124 2PX -0.00040 -0.00058 -0.00768 -0.02007 0.02233 125 2PY 0.00087 -0.00013 0.02963 0.05420 0.02680 126 2PZ -0.00033 0.01102 0.02138 0.03578 -0.00813 127 3S -0.00019 -0.00030 -0.02029 -0.01039 -0.03330 128 3PX -0.00054 -0.00002 -0.00205 -0.00787 0.01771 129 3PY 0.00122 0.00018 0.01691 0.02234 0.01206 130 3PZ -0.00054 0.00516 0.01669 0.02286 -0.00087 131 4XX -0.00002 0.00030 0.00168 0.00396 -0.00159 132 4YY -0.00008 0.00007 0.00191 -0.00144 0.00270 133 4ZZ 0.00004 -0.00041 -0.00097 -0.00103 0.00160 134 4XY -0.00033 -0.00011 -0.00208 -0.00259 0.00756 135 4XZ -0.00005 0.00025 0.00076 0.00070 0.00077 136 4YZ -0.00025 0.00079 0.00760 0.00746 -0.00233 137 17 H 1S 0.00076 -0.00760 -0.02802 -0.03300 0.01641 138 2S 0.00070 -0.00746 -0.03300 -0.03951 0.03288 139 18 H 1S 0.00077 0.00233 0.01642 0.03289 -0.03097 140 2S 0.00066 0.00265 0.02854 0.04384 -0.03287 141 19 O 1S -0.00006 0.00003 0.00093 0.00141 -0.00084 142 2S 0.00013 0.00002 -0.00183 -0.00309 0.00221 143 2PX -0.00064 0.00013 -0.00017 0.00322 0.00346 144 2PY -0.00020 -0.00009 0.00170 0.00048 -0.00090 145 2PZ 0.00038 -0.00034 0.00091 -0.00475 -0.00468 146 3S 0.00016 -0.00041 -0.00731 -0.00846 0.00626 147 3PX -0.00058 0.00025 0.00048 0.00270 0.00396 148 3PY -0.00013 -0.00005 0.00153 0.00017 -0.00110 149 3PZ 0.00046 -0.00017 0.00141 -0.00447 -0.00449 150 4XX -0.00004 0.00003 0.00042 0.00082 -0.00013 151 4YY -0.00001 0.00003 0.00010 0.00013 0.00009 152 4ZZ 0.00002 0.00004 0.00013 -0.00029 0.00004 153 4XY 0.00002 -0.00001 0.00007 -0.00013 -0.00016 154 4XZ 0.00001 0.00001 -0.00006 -0.00020 0.00004 155 4YZ 0.00001 -0.00001 0.00006 0.00020 -0.00015 156 20 O 1S -0.00004 0.00009 -0.00258 -0.00236 0.00282 157 2S -0.00001 -0.00023 0.00478 0.00441 -0.00546 158 2PX -0.00019 0.00050 -0.01275 -0.02355 0.01672 159 2PY -0.00045 0.00027 0.00189 0.00792 -0.00082 160 2PZ 0.00013 -0.00117 0.00315 0.02459 -0.00972 161 3S 0.00008 -0.00005 0.01925 0.01852 -0.02004 162 3PX -0.00015 0.00031 -0.01151 -0.01922 0.01460 163 3PY -0.00037 0.00016 0.00251 0.00760 -0.00185 164 3PZ 0.00011 -0.00101 0.00139 0.01707 -0.00719 165 4XX -0.00002 -0.00002 -0.00134 -0.00120 0.00151 166 4YY -0.00002 -0.00002 -0.00040 0.00027 0.00015 167 4ZZ 0.00003 -0.00001 -0.00038 -0.00064 0.00007 168 4XY -0.00001 0.00002 -0.00065 -0.00086 0.00072 169 4XZ -0.00002 -0.00002 0.00033 0.00069 -0.00045 170 4YZ 0.00000 -0.00003 -0.00017 0.00077 0.00006 171 21 C 1S 0.00012 0.00000 0.00065 0.00001 -0.00085 172 2S -0.00023 0.00009 -0.00191 0.00066 0.00272 173 2PX 0.00023 -0.00020 0.00270 0.00041 -0.00322 174 2PY 0.00014 0.00001 0.00507 0.00585 -0.00622 175 2PZ 0.00011 0.00009 0.00138 -0.00251 -0.00156 176 3S -0.00033 0.00014 -0.00318 -0.00051 0.00386 177 3PX -0.00014 -0.00003 0.00186 0.00212 0.00003 178 3PY 0.00001 0.00000 0.00537 0.00796 -0.00695 179 3PZ 0.00010 -0.00010 0.00104 0.00150 -0.00187 180 4XX 0.00003 -0.00004 0.00052 0.00096 -0.00081 181 4YY -0.00003 0.00001 -0.00043 -0.00048 0.00063 182 4ZZ 0.00002 0.00002 0.00012 -0.00048 -0.00004 183 4XY -0.00003 -0.00001 0.00038 0.00090 -0.00036 184 4XZ -0.00001 0.00004 -0.00003 -0.00060 0.00022 185 4YZ 0.00001 0.00003 -0.00021 -0.00118 0.00038 186 22 H 1S 0.00015 -0.00026 0.00165 0.00413 -0.00321 187 2S 0.00051 -0.00047 0.00327 0.00566 -0.00781 188 23 H 1S 0.00000 0.00018 0.00038 -0.00304 0.00041 189 2S 0.00012 0.00031 0.00003 -0.00685 0.00113 121 122 123 124 125 121 2S 0.15965 122 16 C 1S 0.01082 2.05093 123 2S -0.02314 -0.05356 0.30675 124 2PX 0.03250 0.00216 -0.00247 0.39946 125 2PY 0.05106 -0.00197 0.00049 -0.00273 0.38112 126 2PZ -0.01878 0.00106 -0.00015 -0.00826 -0.00398 127 3S -0.03856 -0.18822 0.28344 0.02739 -0.00449 128 3PX 0.02211 -0.00084 -0.00408 0.18488 -0.00135 129 3PY 0.01847 0.00045 0.00297 -0.00883 0.17478 130 3PZ -0.00802 0.00065 -0.00479 0.00273 -0.00166 131 4XX -0.00110 -0.01716 -0.00165 -0.01424 0.00838 132 4YY -0.00044 -0.01550 -0.00526 0.00118 -0.01525 133 4ZZ 0.00324 -0.01720 -0.00155 0.00941 0.01006 134 4XY 0.00705 0.00095 -0.00184 0.01373 -0.00048 135 4XZ 0.00066 0.00087 -0.00221 0.01148 -0.00052 136 4YZ -0.00265 0.00108 -0.00202 -0.00121 -0.00053 137 17 H 1S 0.02854 -0.05232 0.10153 0.05697 0.09045 138 2S 0.04383 -0.00563 0.02059 0.05727 0.07746 139 18 H 1S -0.03287 -0.05287 0.10266 -0.24468 0.08049 140 2S -0.03048 -0.00681 0.02188 -0.21796 0.06587 141 19 O 1S -0.00168 0.00044 -0.00157 -0.00371 -0.00109 142 2S 0.00459 -0.00137 0.00300 0.00679 0.00234 143 2PX 0.01451 0.00296 -0.01008 -0.01532 -0.00093 144 2PY -0.00447 -0.00165 -0.00188 0.00018 0.00206 145 2PZ -0.02098 0.00003 -0.00152 0.00341 -0.00211 146 3S 0.01140 -0.00055 0.01055 0.02855 0.00687 147 3PX 0.01388 0.00206 -0.00959 -0.01531 0.00032 148 3PY -0.00490 -0.00172 -0.00105 -0.00127 0.00054 149 3PZ -0.01877 -0.00059 -0.00081 0.00060 -0.00217 150 4XX 0.00012 0.00012 -0.00090 -0.00191 -0.00015 151 4YY 0.00034 -0.00010 -0.00042 -0.00058 -0.00020 152 4ZZ -0.00022 -0.00034 -0.00011 -0.00008 0.00015 153 4XY -0.00071 -0.00009 0.00065 0.00087 0.00031 154 4XZ 0.00016 0.00013 0.00010 0.00037 0.00003 155 4YZ 0.00001 -0.00005 0.00045 0.00045 0.00006 156 20 O 1S 0.00487 0.00015 0.00042 0.00037 0.00041 157 2S -0.01002 -0.00021 -0.00070 -0.00066 -0.00025 158 2PX 0.04162 0.00393 -0.00729 -0.00858 0.00459 159 2PY -0.00279 -0.00083 -0.00074 0.00008 -0.00242 160 2PZ -0.02838 -0.00361 0.00759 0.00808 -0.00167 161 3S -0.02790 -0.00062 -0.00499 -0.00697 -0.00506 162 3PX 0.03392 0.00366 -0.00588 -0.00780 0.00547 163 3PY -0.00266 -0.00033 -0.00159 -0.00074 -0.00191 164 3PZ -0.02417 -0.00369 0.00831 0.00906 -0.00125 165 4XX 0.00237 0.00027 -0.00037 -0.00026 0.00051 166 4YY 0.00023 0.00008 0.00010 0.00004 0.00005 167 4ZZ -0.00001 -0.00004 0.00041 0.00041 0.00037 168 4XY 0.00189 0.00015 -0.00024 -0.00029 0.00001 169 4XZ -0.00068 -0.00001 -0.00003 0.00002 -0.00013 170 4YZ -0.00009 0.00000 0.00006 -0.00011 0.00004 171 21 C 1S -0.00217 -0.00054 0.00085 0.00145 0.00079 172 2S 0.00712 0.00146 -0.00316 -0.00494 -0.00162 173 2PX -0.00980 -0.00150 0.00258 0.00379 0.00213 174 2PY -0.00907 0.00098 -0.00132 -0.00601 -0.00249 175 2PZ -0.00118 -0.00051 0.00143 0.00241 0.00040 176 3S 0.00946 0.00214 -0.00368 -0.00726 -0.00447 177 3PX 0.00267 0.00085 -0.00243 -0.00254 0.00088 178 3PY -0.01008 0.00014 -0.00061 -0.00593 -0.00186 179 3PZ -0.00586 -0.00081 0.00134 0.00148 0.00003 180 4XX -0.00244 -0.00030 0.00069 0.00092 -0.00011 181 4YY 0.00159 0.00022 -0.00059 -0.00083 0.00006 182 4ZZ 0.00007 -0.00011 0.00020 0.00015 0.00007 183 4XY -0.00069 -0.00013 -0.00007 -0.00021 -0.00007 184 4XZ 0.00119 0.00006 -0.00001 -0.00004 -0.00004 185 4YZ 0.00057 0.00009 -0.00026 0.00002 0.00008 186 22 H 1S -0.01108 -0.00114 0.00218 0.00313 -0.00017 187 2S -0.02543 -0.00345 0.00717 0.01062 0.00033 188 23 H 1S 0.00365 0.00011 0.00010 -0.00003 0.00019 189 2S 0.00550 -0.00052 0.00168 0.00245 0.00261 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.02951 0.31662 128 3PX 0.00023 0.01343 0.08895 129 3PY -0.00087 -0.00454 -0.00399 0.08740 130 3PZ 0.17903 0.01442 0.00470 -0.00054 0.08364 131 4XX 0.01103 0.00061 -0.00655 0.00340 0.00441 132 4YY 0.00028 -0.00513 0.00060 -0.00599 0.00025 133 4ZZ -0.01441 -0.00144 0.00411 0.00421 -0.00604 134 4XY -0.00100 -0.00145 0.00648 -0.00089 -0.00022 135 4XZ 0.00893 -0.00055 0.00512 -0.00077 0.00403 136 4YZ 0.01458 -0.00172 -0.00046 -0.00034 0.00671 137 17 H 1S -0.24609 0.07881 0.02310 0.04112 -0.11026 138 2S -0.22660 -0.00345 0.02448 0.03435 -0.09887 139 18 H 1S 0.06954 0.08698 -0.11387 0.04155 0.02495 140 2S 0.06413 0.00976 -0.09997 0.03170 0.02282 141 19 O 1S 0.00111 -0.00155 -0.00042 -0.00367 -0.00071 142 2S -0.00124 -0.00300 -0.00191 0.00816 0.00097 143 2PX 0.00048 -0.01344 0.00446 -0.01166 -0.01572 144 2PY 0.00205 0.03549 0.01304 0.00111 0.00289 145 2PZ 0.00841 0.03277 0.00616 0.00409 0.03342 146 3S -0.01185 0.01109 0.01174 0.01352 -0.00007 147 3PX 0.00167 -0.01576 -0.00004 -0.00814 -0.01214 148 3PY 0.00238 0.02545 0.00761 0.00040 0.00169 149 3PZ 0.00828 0.02361 0.00191 0.00476 0.02472 150 4XX 0.00081 -0.00072 -0.00083 -0.00053 0.00058 151 4YY 0.00036 -0.00274 -0.00091 -0.00032 -0.00001 152 4ZZ 0.00070 -0.00033 -0.00005 0.00009 -0.00031 153 4XY -0.00007 0.00088 -0.00015 0.00069 0.00047 154 4XZ -0.00006 -0.00093 -0.00011 0.00013 0.00010 155 4YZ -0.00042 -0.00078 -0.00027 0.00010 -0.00133 156 20 O 1S -0.00059 -0.00489 -0.00124 0.00170 -0.00039 157 2S 0.00108 0.01225 0.00373 -0.00436 0.00091 158 2PX -0.00520 -0.03591 -0.00295 0.00522 -0.00687 159 2PY 0.00214 0.01185 0.00707 -0.00814 0.00425 160 2PZ 0.00525 0.03075 -0.00084 0.00402 0.00184 161 3S 0.00339 0.01358 0.00142 -0.00753 0.00147 162 3PX -0.00518 -0.02874 -0.00212 0.00357 -0.00617 163 3PY 0.00125 0.00689 0.00480 -0.00664 0.00280 164 3PZ 0.00448 0.03049 0.00031 0.00307 0.00230 165 4XX -0.00048 -0.00159 0.00004 0.00025 -0.00035 166 4YY -0.00014 0.00021 0.00025 -0.00046 0.00005 167 4ZZ 0.00005 0.00074 -0.00005 0.00043 0.00006 168 4XY -0.00011 -0.00152 -0.00010 0.00002 -0.00013 169 4XZ -0.00009 0.00053 0.00008 -0.00030 -0.00008 170 4YZ 0.00009 0.00006 -0.00024 0.00008 -0.00010 171 21 C 1S 0.00008 0.00408 0.00122 0.00091 0.00031 172 2S -0.00042 -0.01164 -0.00217 -0.00357 -0.00058 173 2PX -0.00053 0.01698 0.00153 0.00550 0.00192 174 2PY 0.00262 -0.00750 -0.00584 -0.00294 0.00001 175 2PZ -0.00197 0.00015 0.00061 0.00067 -0.00484 176 3S -0.00090 -0.01289 -0.00265 -0.00542 -0.00071 177 3PX -0.00502 -0.00460 -0.00042 -0.00044 -0.00326 178 3PY 0.00317 0.00563 -0.00172 -0.00378 0.00148 179 3PZ 0.00104 0.00581 -0.00013 0.00114 0.00192 180 4XX 0.00026 0.00219 -0.00008 0.00032 0.00111 181 4YY -0.00003 -0.00108 0.00010 -0.00016 -0.00035 182 4ZZ -0.00029 -0.00025 -0.00010 0.00011 -0.00077 183 4XY 0.00022 0.00194 0.00061 -0.00048 -0.00010 184 4XZ -0.00048 -0.00198 -0.00010 -0.00035 -0.00125 185 4YZ 0.00009 0.00025 0.00042 0.00011 0.00107 186 22 H 1S 0.00208 0.01396 0.00034 0.00268 0.00684 187 2S 0.00672 0.03205 0.00214 0.00669 0.01308 188 23 H 1S -0.00255 -0.00594 -0.00051 -0.00054 -0.00587 189 2S -0.00161 -0.00471 0.00073 0.00161 -0.00809 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00038 0.00123 133 4ZZ -0.00066 -0.00029 0.00156 134 4XY -0.00053 0.00020 0.00031 0.00089 135 4XZ -0.00012 0.00003 0.00001 0.00040 0.00065 136 4YZ 0.00036 0.00016 -0.00052 0.00001 0.00032 137 17 H 1S -0.00783 -0.00511 0.01314 0.00170 -0.00470 138 2S -0.00873 -0.00337 0.01364 0.00232 -0.00364 139 18 H 1S 0.01312 -0.00578 -0.00705 -0.00990 -0.00626 140 2S 0.01314 -0.00444 -0.00741 -0.00889 -0.00503 141 19 O 1S 0.00051 -0.00008 -0.00048 -0.00014 -0.00004 142 2S -0.00101 0.00029 0.00113 0.00024 -0.00001 143 2PX 0.00387 -0.00161 -0.00363 -0.00018 -0.00019 144 2PY -0.00036 -0.00047 -0.00057 -0.00002 0.00045 145 2PZ -0.00241 0.00108 0.00235 -0.00008 0.00013 146 3S -0.00312 0.00022 0.00269 0.00112 0.00009 147 3PX 0.00320 -0.00123 -0.00273 -0.00027 -0.00016 148 3PY -0.00004 -0.00027 -0.00060 -0.00008 0.00037 149 3PZ -0.00227 0.00116 0.00196 -0.00018 0.00011 150 4XX 0.00032 -0.00008 -0.00019 -0.00006 -0.00002 151 4YY 0.00003 0.00004 0.00003 -0.00001 -0.00002 152 4ZZ -0.00004 0.00002 -0.00001 -0.00001 0.00003 153 4XY -0.00017 0.00006 0.00016 0.00001 0.00001 154 4XZ -0.00010 0.00002 0.00010 0.00001 -0.00002 155 4YZ 0.00000 0.00001 -0.00003 0.00002 0.00000 156 20 O 1S -0.00012 0.00003 0.00011 0.00017 -0.00006 157 2S 0.00034 -0.00012 -0.00034 -0.00034 0.00013 158 2PX 0.00105 -0.00047 -0.00047 0.00025 -0.00064 159 2PY 0.00003 -0.00019 -0.00049 -0.00005 0.00020 160 2PZ -0.00118 0.00025 0.00073 0.00016 0.00038 161 3S 0.00070 -0.00016 -0.00058 -0.00126 0.00016 162 3PX 0.00108 -0.00051 -0.00048 0.00023 -0.00058 163 3PY 0.00013 -0.00027 -0.00030 -0.00013 0.00013 164 3PZ -0.00099 0.00025 0.00052 0.00030 0.00046 165 4XX 0.00000 -0.00003 0.00005 0.00004 -0.00004 166 4YY 0.00003 -0.00003 -0.00003 0.00002 -0.00001 167 4ZZ 0.00003 0.00000 -0.00004 0.00003 0.00002 168 4XY 0.00007 -0.00004 -0.00004 0.00002 -0.00002 169 4XZ 0.00001 -0.00001 -0.00001 -0.00001 0.00001 170 4YZ 0.00005 -0.00003 -0.00001 0.00001 -0.00001 171 21 C 1S -0.00031 0.00000 0.00011 -0.00001 0.00012 172 2S 0.00073 -0.00023 -0.00036 0.00000 -0.00023 173 2PX -0.00097 0.00021 0.00065 0.00000 0.00023 174 2PY 0.00137 -0.00013 -0.00087 -0.00032 -0.00014 175 2PZ -0.00043 0.00010 0.00016 0.00004 0.00011 176 3S 0.00106 -0.00024 -0.00076 0.00002 -0.00033 177 3PX -0.00011 -0.00020 0.00032 -0.00003 -0.00014 178 3PY 0.00128 -0.00032 -0.00110 -0.00037 -0.00001 179 3PZ -0.00064 0.00019 0.00051 -0.00001 0.00010 180 4XX -0.00020 0.00009 0.00017 0.00000 0.00003 181 4YY 0.00015 -0.00006 -0.00011 -0.00001 -0.00003 182 4ZZ -0.00003 0.00001 -0.00001 0.00001 0.00002 183 4XY 0.00004 -0.00004 -0.00009 -0.00002 0.00003 184 4XZ 0.00006 -0.00001 -0.00008 0.00001 -0.00001 185 4YZ -0.00010 0.00003 0.00009 0.00000 -0.00001 186 22 H 1S -0.00083 0.00030 0.00070 0.00000 0.00015 187 2S -0.00196 0.00080 0.00139 0.00004 0.00051 188 23 H 1S 0.00010 -0.00005 -0.00019 0.00003 0.00000 189 2S 0.00038 -0.00008 -0.00058 0.00004 0.00012 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S -0.01047 0.21677 138 2S -0.00946 0.17930 0.17241 139 18 H 1S 0.00220 -0.02461 -0.05553 0.21519 140 2S 0.00252 -0.05110 -0.06291 0.17214 0.15964 141 19 O 1S -0.00009 -0.00258 -0.00236 0.00282 0.00487 142 2S 0.00023 0.00478 0.00441 -0.00546 -0.01002 143 2PX -0.00050 -0.01275 -0.02355 0.01672 0.04162 144 2PY 0.00027 -0.00189 -0.00792 0.00082 0.00279 145 2PZ 0.00117 0.00315 0.02458 -0.00972 -0.02837 146 3S 0.00005 0.01925 0.01852 -0.02005 -0.02791 147 3PX -0.00031 -0.01151 -0.01922 0.01460 0.03392 148 3PY 0.00016 -0.00251 -0.00760 0.00186 0.00266 149 3PZ 0.00101 0.00139 0.01707 -0.00719 -0.02417 150 4XX 0.00002 -0.00134 -0.00120 0.00151 0.00237 151 4YY 0.00002 -0.00040 0.00027 0.00015 0.00023 152 4ZZ 0.00001 -0.00038 -0.00064 0.00007 -0.00001 153 4XY 0.00002 0.00065 0.00086 -0.00072 -0.00189 154 4XZ 0.00002 0.00033 0.00069 -0.00045 -0.00068 155 4YZ -0.00003 0.00017 -0.00077 -0.00006 0.00009 156 20 O 1S -0.00003 0.00093 0.00141 -0.00084 -0.00168 157 2S -0.00002 -0.00183 -0.00309 0.00221 0.00459 158 2PX -0.00013 -0.00017 0.00321 0.00346 0.01451 159 2PY -0.00009 -0.00170 -0.00048 0.00090 0.00448 160 2PZ 0.00034 0.00091 -0.00475 -0.00468 -0.02098 161 3S 0.00041 -0.00731 -0.00846 0.00626 0.01140 162 3PX -0.00025 0.00048 0.00270 0.00396 0.01389 163 3PY -0.00005 -0.00153 -0.00017 0.00110 0.00490 164 3PZ 0.00017 0.00141 -0.00447 -0.00449 -0.01877 165 4XX -0.00003 0.00042 0.00082 -0.00013 0.00012 166 4YY -0.00003 0.00010 0.00013 0.00009 0.00034 167 4ZZ -0.00004 0.00013 -0.00029 0.00004 -0.00022 168 4XY -0.00001 -0.00007 0.00013 0.00016 0.00071 169 4XZ -0.00001 -0.00006 -0.00020 0.00004 0.00016 170 4YZ -0.00001 -0.00006 -0.00020 0.00015 -0.00001 171 21 C 1S 0.00000 0.00065 0.00001 -0.00085 -0.00217 172 2S -0.00009 -0.00191 0.00066 0.00272 0.00712 173 2PX 0.00020 0.00270 0.00041 -0.00323 -0.00980 174 2PY 0.00001 -0.00507 -0.00585 0.00622 0.00907 175 2PZ -0.00009 0.00138 -0.00251 -0.00156 -0.00118 176 3S -0.00014 -0.00317 -0.00050 0.00387 0.00946 177 3PX 0.00003 0.00186 0.00212 0.00003 0.00267 178 3PY 0.00000 -0.00537 -0.00796 0.00695 0.01008 179 3PZ 0.00010 0.00103 0.00150 -0.00187 -0.00586 180 4XX 0.00004 0.00052 0.00096 -0.00081 -0.00244 181 4YY -0.00001 -0.00043 -0.00048 0.00063 0.00159 182 4ZZ -0.00002 0.00012 -0.00048 -0.00004 0.00007 183 4XY -0.00001 -0.00038 -0.00090 0.00036 0.00069 184 4XZ -0.00004 -0.00003 -0.00060 0.00022 0.00119 185 4YZ 0.00003 0.00021 0.00118 -0.00038 -0.00057 186 22 H 1S 0.00026 0.00165 0.00413 -0.00321 -0.01108 187 2S 0.00047 0.00327 0.00566 -0.00781 -0.02543 188 23 H 1S -0.00018 0.00038 -0.00304 0.00041 0.00365 189 2S -0.00031 0.00003 -0.00685 0.00113 0.00550 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.17780 0.50274 143 2PX -0.00636 0.01603 0.61891 144 2PY -0.03934 0.07420 0.05185 0.66749 145 2PZ -0.01474 0.02195 -0.12922 0.00022 0.74390 146 3S -0.24635 0.59440 0.01669 0.21223 0.11212 147 3PX -0.00455 0.01074 0.37209 0.06149 -0.14986 148 3PY -0.02576 0.04951 0.05985 0.42594 0.00052 149 3PZ -0.01067 0.01634 -0.13509 0.00840 0.49386 150 4XX -0.01619 -0.00080 -0.00624 0.00495 0.00255 151 4YY -0.01262 -0.00841 -0.00035 -0.04101 0.00096 152 4ZZ -0.01277 -0.00781 0.00492 0.00627 -0.01861 153 4XY 0.00166 -0.00377 -0.02715 -0.00461 0.00501 154 4XZ -0.00340 0.00727 -0.00843 -0.00122 -0.00375 155 4YZ 0.00109 -0.00217 0.00342 -0.00832 -0.02954 156 20 O 1S 0.00077 -0.00160 -0.00910 -0.01112 -0.00310 157 2S -0.00160 0.00452 0.01812 0.02882 0.00329 158 2PX -0.00910 0.01812 0.00972 -0.00655 -0.01635 159 2PY 0.01112 -0.02882 0.00655 0.13503 -0.00427 160 2PZ -0.00309 0.00329 -0.01635 0.00428 -0.01312 161 3S -0.01102 0.02308 0.07518 0.06163 0.01888 162 3PX -0.01177 0.02562 0.02099 -0.00494 -0.01556 163 3PY 0.00498 -0.01321 0.01229 0.10394 -0.00626 164 3PZ -0.00396 0.00692 -0.00999 0.00411 -0.01050 165 4XX 0.00000 0.00009 -0.00255 0.00359 -0.00261 166 4YY 0.00031 -0.00108 0.00115 -0.00255 -0.00063 167 4ZZ -0.00004 0.00051 -0.00203 0.00079 -0.00135 168 4XY -0.00099 0.00234 0.00158 -0.00245 -0.00155 169 4XZ 0.00039 -0.00093 0.00036 0.00261 -0.00268 170 4YZ -0.00056 0.00137 -0.00055 -0.00314 -0.00084 171 21 C 1S 0.00368 -0.00672 -0.03470 0.05992 -0.01055 172 2S -0.00203 0.00297 0.07271 -0.13211 0.01806 173 2PX 0.02027 -0.04948 -0.09689 0.18919 -0.03498 174 2PY -0.02801 0.06706 0.17473 -0.22062 0.06335 175 2PZ 0.00807 -0.01880 -0.03592 0.06960 -0.01035 176 3S 0.02965 -0.07504 0.04357 -0.09851 0.00491 177 3PX -0.00241 0.00617 -0.01034 0.06251 -0.04481 178 3PY -0.00259 0.00242 0.07794 -0.01595 0.01979 179 3PZ -0.00277 0.00520 -0.04615 0.02573 0.04520 180 4XX 0.00099 -0.00186 -0.02081 -0.00948 0.01054 181 4YY -0.00619 0.01488 0.02163 0.00439 0.00454 182 4ZZ 0.00363 -0.00782 -0.00451 0.00733 -0.01649 183 4XY 0.00596 -0.01406 -0.00416 0.02791 -0.01232 184 4XZ -0.00064 0.00192 0.00781 -0.00847 -0.01795 185 4YZ 0.00161 -0.00409 -0.01289 0.00887 0.02082 186 22 H 1S 0.00801 -0.02061 -0.06403 0.01287 0.05216 187 2S 0.00100 -0.00591 -0.12383 0.03427 0.13126 188 23 H 1S 0.01123 -0.02517 0.00184 0.01430 -0.06397 189 2S 0.00725 -0.01491 0.02328 0.03434 -0.11726 146 147 148 149 150 146 3S 0.76070 147 3PX 0.01069 0.23555 148 3PY 0.13518 0.05353 0.27450 149 3PZ 0.07654 -0.12926 0.00434 0.33564 150 4XX -0.00067 -0.00334 0.00251 0.00185 0.00074 151 4YY -0.01783 -0.00225 -0.02579 -0.00021 -0.00028 152 4ZZ -0.01080 0.00471 0.00415 -0.01188 0.00002 153 4XY -0.00352 -0.01606 -0.00408 0.00536 0.00009 154 4XZ 0.00701 -0.00438 -0.00133 -0.00179 0.00011 155 4YZ -0.00677 0.00422 -0.00517 -0.01899 -0.00027 156 20 O 1S -0.01102 -0.01177 -0.00498 -0.00397 0.00000 157 2S 0.02308 0.02562 0.01321 0.00692 0.00009 158 2PX 0.07519 0.02099 -0.01229 -0.00999 -0.00255 159 2PY -0.06163 0.00494 0.10394 -0.00410 -0.00359 160 2PZ 0.01887 -0.01556 0.00627 -0.01050 -0.00261 161 3S 0.06982 0.06313 0.03227 0.01406 0.00030 162 3PX 0.06313 0.02449 -0.00922 -0.01260 -0.00108 163 3PY -0.03227 0.00922 0.07743 -0.00648 -0.00177 164 3PZ 0.01405 -0.01260 0.00648 -0.00573 -0.00182 165 4XX 0.00030 -0.00108 0.00177 -0.00182 0.00036 166 4YY -0.00505 0.00019 -0.00042 -0.00090 -0.00033 167 4ZZ 0.00033 -0.00127 0.00037 -0.00048 0.00001 168 4XY 0.00364 0.00128 -0.00200 -0.00105 0.00004 169 4XZ -0.00163 0.00074 0.00161 -0.00200 0.00003 170 4YZ 0.00165 -0.00027 -0.00232 -0.00130 0.00004 171 21 C 1S 0.01957 -0.01125 0.03577 -0.00085 -0.00075 172 2S -0.05251 0.02666 -0.07755 -0.00023 0.00110 173 2PX -0.03486 -0.05640 0.11135 -0.00519 0.00914 174 2PY 0.03408 0.07988 -0.13355 0.02261 -0.00066 175 2PZ -0.01699 -0.00576 0.03803 -0.02125 -0.00076 176 3S -0.13434 0.01208 -0.05908 -0.00684 0.00253 177 3PX 0.01247 -0.00013 0.03572 -0.02734 0.00327 178 3PY -0.00765 0.04105 -0.00585 0.00585 0.00023 179 3PZ 0.01191 -0.02741 0.01360 0.02750 0.00008 180 4XX -0.00485 -0.01459 -0.00613 0.00906 0.00018 181 4YY 0.02277 0.01356 0.00339 0.00146 -0.00055 182 4ZZ -0.01118 -0.00075 0.00409 -0.01070 0.00024 183 4XY -0.01300 0.00047 0.01783 -0.00717 0.00004 184 4XZ -0.00159 0.00694 -0.00506 -0.01304 -0.00057 185 4YZ -0.00066 -0.00860 0.00511 0.01492 0.00022 186 22 H 1S -0.03251 -0.05656 0.00786 0.04855 0.00535 187 2S 0.00355 -0.09829 0.02122 0.10795 0.00406 188 23 H 1S -0.05214 0.01062 0.00658 -0.05254 0.00088 189 2S -0.03216 0.03138 0.02009 -0.08474 -0.00049 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00029 0.00115 153 4XY 0.00013 -0.00025 0.00154 154 4XZ -0.00005 0.00011 0.00035 0.00055 155 4YZ 0.00043 0.00061 0.00006 0.00011 0.00156 156 20 O 1S 0.00031 -0.00004 0.00099 0.00039 0.00056 157 2S -0.00108 0.00051 -0.00234 -0.00093 -0.00137 158 2PX 0.00115 -0.00203 -0.00158 0.00036 0.00055 159 2PY 0.00255 -0.00079 -0.00245 -0.00261 -0.00314 160 2PZ -0.00063 -0.00135 0.00155 -0.00268 0.00084 161 3S -0.00505 0.00033 -0.00364 -0.00163 -0.00165 162 3PX 0.00019 -0.00127 -0.00128 0.00074 0.00027 163 3PY 0.00042 -0.00037 -0.00200 -0.00161 -0.00232 164 3PZ -0.00090 -0.00048 0.00105 -0.00200 0.00130 165 4XX -0.00033 0.00001 -0.00004 0.00003 -0.00004 166 4YY 0.00088 -0.00023 -0.00016 -0.00012 -0.00005 167 4ZZ -0.00023 0.00030 0.00004 0.00017 0.00001 168 4XY 0.00016 -0.00004 -0.00043 0.00001 -0.00006 169 4XZ -0.00012 0.00017 -0.00001 0.00010 -0.00001 170 4YZ 0.00005 -0.00001 -0.00006 0.00001 -0.00017 171 21 C 1S -0.00707 0.00146 0.00478 -0.00072 0.00109 172 2S 0.01324 -0.00268 -0.00902 0.00063 -0.00218 173 2PX -0.01503 0.00327 0.00117 0.00111 0.00149 174 2PY 0.01035 -0.00276 -0.00633 -0.00043 0.00046 175 2PZ -0.00494 0.00639 0.00327 0.00699 -0.00679 176 3S 0.00995 -0.00061 -0.00667 -0.00039 -0.00166 177 3PX -0.00460 0.00084 -0.00074 0.00116 0.00140 178 3PY 0.00088 -0.00006 -0.00320 -0.00090 -0.00067 179 3PZ -0.00198 0.00090 0.00251 0.00266 -0.00418 180 4XX 0.00064 -0.00056 0.00093 -0.00004 0.00001 181 4YY -0.00033 -0.00034 -0.00083 -0.00034 -0.00022 182 4ZZ -0.00056 0.00092 0.00020 0.00049 0.00038 183 4XY -0.00123 0.00065 0.00007 -0.00026 0.00008 184 4XZ 0.00071 0.00050 -0.00009 0.00035 0.00059 185 4YZ -0.00036 -0.00039 0.00046 0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 -0.00115 -0.00171 0.00049 187 2S -0.00325 -0.00390 0.00318 -0.00188 -0.00198 188 23 H 1S 0.00015 0.00490 -0.00129 0.00491 -0.00201 189 2S -0.00212 0.00625 -0.00065 0.00411 0.00132 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.17780 0.50274 158 2PX -0.00636 0.01603 0.61892 159 2PY 0.03934 -0.07420 -0.05184 0.66750 160 2PZ -0.01473 0.02195 -0.12922 -0.00022 0.74389 161 3S -0.24634 0.59440 0.01669 -0.21224 0.11211 162 3PX -0.00455 0.01074 0.37210 -0.06149 -0.14987 163 3PY 0.02576 -0.04951 -0.05984 0.42595 -0.00052 164 3PZ -0.01067 0.01634 -0.13509 -0.00841 0.49385 165 4XX -0.01619 -0.00080 -0.00624 -0.00495 0.00255 166 4YY -0.01262 -0.00841 -0.00035 0.04101 0.00096 167 4ZZ -0.01277 -0.00781 0.00492 -0.00627 -0.01860 168 4XY -0.00166 0.00377 0.02715 -0.00461 -0.00501 169 4XZ -0.00340 0.00727 -0.00843 0.00122 -0.00375 170 4YZ -0.00109 0.00217 -0.00342 -0.00832 0.02954 171 21 C 1S 0.00368 -0.00672 -0.03470 -0.05992 -0.01055 172 2S -0.00203 0.00297 0.07271 0.13211 0.01807 173 2PX 0.02027 -0.04949 -0.09689 -0.18918 -0.03499 174 2PY 0.02801 -0.06706 -0.17473 -0.22061 -0.06337 175 2PZ 0.00807 -0.01880 -0.03593 -0.06961 -0.01036 176 3S 0.02965 -0.07504 0.04357 0.09851 0.00492 177 3PX -0.00241 0.00617 -0.01034 -0.06250 -0.04481 178 3PY 0.00259 -0.00242 -0.07794 -0.01594 -0.01980 179 3PZ -0.00277 0.00519 -0.04615 -0.02574 0.04519 180 4XX 0.00099 -0.00186 -0.02081 0.00948 0.01054 181 4YY -0.00619 0.01488 0.02163 -0.00439 0.00454 182 4ZZ 0.00363 -0.00782 -0.00451 -0.00733 -0.01649 183 4XY -0.00596 0.01406 0.00416 0.02791 0.01232 184 4XZ -0.00064 0.00192 0.00781 0.00848 -0.01795 185 4YZ -0.00161 0.00409 0.01289 0.00887 -0.02081 186 22 H 1S 0.00801 -0.02061 -0.06403 -0.01288 0.05215 187 2S 0.00100 -0.00591 -0.12383 -0.03428 0.13125 188 23 H 1S 0.01123 -0.02517 0.00184 -0.01429 -0.06397 189 2S 0.00725 -0.01491 0.02328 -0.03433 -0.11725 161 162 163 164 165 161 3S 0.76068 162 3PX 0.01069 0.23555 163 3PY -0.13518 -0.05352 0.27450 164 3PZ 0.07653 -0.12926 -0.00434 0.33563 165 4XX -0.00067 -0.00334 -0.00251 0.00185 0.00074 166 4YY -0.01783 -0.00225 0.02579 -0.00021 -0.00028 167 4ZZ -0.01080 0.00471 -0.00415 -0.01187 0.00002 168 4XY 0.00352 0.01606 -0.00408 -0.00536 -0.00009 169 4XZ 0.00701 -0.00438 0.00132 -0.00179 0.00011 170 4YZ 0.00677 -0.00422 -0.00517 0.01899 0.00027 171 21 C 1S 0.01957 -0.01125 -0.03577 -0.00085 -0.00075 172 2S -0.05251 0.02666 0.07755 -0.00023 0.00110 173 2PX -0.03486 -0.05640 -0.11135 -0.00520 0.00914 174 2PY -0.03409 -0.07987 -0.13354 -0.02261 0.00066 175 2PZ -0.01699 -0.00577 -0.03804 -0.02126 -0.00076 176 3S -0.13434 0.01208 0.05908 -0.00684 0.00253 177 3PX 0.01247 -0.00013 -0.03572 -0.02734 0.00327 178 3PY 0.00765 -0.04105 -0.00585 -0.00585 -0.00023 179 3PZ 0.01192 -0.02741 -0.01361 0.02750 0.00008 180 4XX -0.00485 -0.01459 0.00613 0.00906 0.00018 181 4YY 0.02277 0.01356 -0.00340 0.00146 -0.00055 182 4ZZ -0.01118 -0.00075 -0.00409 -0.01070 0.00024 183 4XY 0.01300 -0.00047 0.01782 0.00717 -0.00004 184 4XZ -0.00159 0.00694 0.00506 -0.01304 -0.00057 185 4YZ 0.00066 0.00860 0.00511 -0.01492 -0.00022 186 22 H 1S -0.03252 -0.05656 -0.00786 0.04855 0.00535 187 2S 0.00355 -0.09829 -0.02123 0.10794 0.00406 188 23 H 1S -0.05214 0.01062 -0.00658 -0.05253 0.00088 189 2S -0.03216 0.03138 -0.02008 -0.08474 -0.00049 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00029 0.00115 168 4XY -0.00013 0.00025 0.00154 169 4XZ -0.00005 0.00011 -0.00035 0.00055 170 4YZ -0.00043 -0.00061 0.00006 -0.00011 0.00156 171 21 C 1S -0.00707 0.00146 -0.00478 -0.00072 -0.00109 172 2S 0.01324 -0.00268 0.00902 0.00063 0.00218 173 2PX -0.01503 0.00327 -0.00117 0.00111 -0.00149 174 2PY -0.01035 0.00276 -0.00632 0.00043 0.00046 175 2PZ -0.00494 0.00639 -0.00327 0.00699 0.00679 176 3S 0.00995 -0.00061 0.00667 -0.00039 0.00166 177 3PX -0.00460 0.00084 0.00074 0.00116 -0.00140 178 3PY -0.00088 0.00006 -0.00320 0.00090 -0.00067 179 3PZ -0.00198 0.00090 -0.00251 0.00266 0.00418 180 4XX 0.00064 -0.00056 -0.00093 -0.00004 -0.00001 181 4YY -0.00033 -0.00034 0.00083 -0.00034 0.00022 182 4ZZ -0.00056 0.00092 -0.00020 0.00049 -0.00038 183 4XY 0.00123 -0.00065 0.00007 0.00026 0.00008 184 4XZ 0.00071 0.00050 0.00009 0.00035 -0.00059 185 4YZ 0.00036 0.00039 0.00046 -0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 0.00115 -0.00171 -0.00049 187 2S -0.00325 -0.00390 -0.00318 -0.00188 0.00198 188 23 H 1S 0.00015 0.00490 0.00129 0.00491 0.00201 189 2S -0.00212 0.00625 0.00065 0.00411 -0.00132 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.06565 0.34507 173 2PX -0.01935 0.03141 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ -0.00691 0.01463 -0.02503 0.00000 0.46073 176 3S -0.14934 0.26010 0.06913 0.00000 0.01020 177 3PX -0.01725 0.03492 0.12989 0.00000 0.00346 178 3PY 0.00000 0.00000 0.00000 0.07132 0.00000 179 3PZ -0.00162 0.00464 -0.00310 0.00000 0.16104 180 4XX -0.01697 -0.00181 0.00429 0.00000 -0.01504 181 4YY -0.01319 -0.01006 -0.02120 0.00000 -0.00792 182 4ZZ -0.01826 0.00097 0.01465 0.00000 0.02223 183 4XY 0.00000 0.00000 0.00000 -0.02764 0.00000 184 4XZ 0.00017 0.00018 -0.01750 0.00000 0.01529 185 4YZ 0.00000 0.00000 0.00000 -0.01018 0.00000 186 22 H 1S -0.05869 0.11885 0.21462 0.00000 -0.17360 187 2S -0.00827 0.02348 0.17717 0.00000 -0.16451 188 23 H 1S -0.06049 0.12724 0.04999 -0.00001 0.27568 189 2S -0.01310 0.03867 0.02100 -0.00001 0.22749 176 177 178 179 180 176 3S 0.23163 177 3PX 0.03445 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ -0.00046 -0.00132 0.00000 0.06559 180 4XX -0.00001 -0.00078 0.00000 -0.00236 0.00243 181 4YY -0.01252 -0.00632 0.00000 -0.00359 -0.00114 182 4ZZ 0.00474 0.00611 0.00000 0.00601 -0.00063 183 4XY 0.00000 0.00000 -0.00411 0.00000 0.00000 184 4XZ -0.00242 -0.00337 0.00000 0.00255 -0.00114 185 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 186 22 H 1S 0.11412 0.06667 0.00000 -0.04681 0.01188 187 2S 0.03154 0.03657 0.00000 -0.02965 0.01581 188 23 H 1S 0.10521 0.03674 0.00000 0.08871 -0.01009 189 2S 0.03139 0.02457 0.00000 0.06330 -0.01136 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00161 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00048 0.00084 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00055 0.00000 0.00183 186 22 H 1S -0.01320 -0.00197 0.00000 -0.01732 0.00000 187 2S -0.01024 -0.00599 0.00000 -0.01984 0.00000 188 23 H 1S -0.01175 0.01845 0.00000 0.00998 0.00000 189 2S -0.00629 0.01677 0.00000 0.01245 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.19017 0.21156 188 23 H 1S -0.04284 -0.08779 0.22384 189 2S -0.07925 -0.11043 0.16995 0.15547 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35515 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 17 2S -0.00055 0.01175 0.00109 0.00958 0.03309 18 2PX -0.00010 0.00159 0.01558 0.00035 0.00939 19 2PY -0.00069 0.00980 -0.00035 -0.00036 0.02653 20 2PZ -0.00217 0.03226 0.01190 0.02710 0.03732 21 3S -0.00073 0.01369 0.00012 0.00626 0.03439 22 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 23 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 24 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 25 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 26 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 27 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 28 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 29 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 30 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 47 2S -0.00046 0.00935 0.00000 0.03966 0.00000 48 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 49 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00346 51 3S -0.00031 0.01099 0.00000 0.03106 0.00000 52 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 53 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 55 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 56 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 58 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 61 5 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 62 2S -0.00121 0.01248 0.01123 0.01527 0.03818 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 67 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 70 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 71 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 72 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 73 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 87 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 88 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 89 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 90 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00002 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00052 0.00003 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 107 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 108 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 109 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 110 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 111 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 124 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 127 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 128 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 129 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 130 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00014 0.00018 0.00002 0.00021 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 147 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 148 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 149 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00000 0.14683 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05819 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 17 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 18 2PX 0.00072 0.02581 -0.00025 0.00447 0.00004 19 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 20 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 21 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 22 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 23 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 24 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 25 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 26 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 27 4ZZ 0.00253 0.00048 0.00106 -0.00076 -0.00002 28 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 29 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 30 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00495 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 47 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 48 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 49 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 50 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 51 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 52 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 53 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 54 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 55 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 56 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 57 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 58 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 61 5 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 62 2S 0.03625 0.00865 0.00742 0.01857 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 65 7 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 66 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 67 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 68 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 69 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 70 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 71 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 72 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 73 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 74 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 75 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 76 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 81 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 84 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 85 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 86 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 87 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 88 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 89 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 90 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 91 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 92 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 98 2S 0.00014 0.00029 0.00024 0.00042 0.00000 99 11 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 100 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 103 13 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 104 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 105 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 106 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 107 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 108 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 109 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 110 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 111 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 112 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 113 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 114 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 116 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 118 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 119 2S 0.00032 0.00000 0.00031 0.00023 0.00000 120 15 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 121 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 122 16 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 123 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 124 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 125 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 126 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 127 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 128 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 129 3PY 0.00007 0.00010 0.00106 0.00000 0.00000 130 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 131 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 132 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 133 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 138 2S 0.00085 0.00129 0.00040 0.00019 0.00000 139 18 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 140 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 143 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 144 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 145 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 146 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 147 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 148 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 149 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 150 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 152 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 0.00000 0.00001 0.00000 158 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 160 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 161 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 162 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 163 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 164 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 165 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 17 2S -0.00045 0.00170 0.00010 0.00017 0.00145 18 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 19 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 20 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 21 3S -0.00065 0.00204 0.00005 0.00000 0.00074 22 3PX -0.00014 0.00051 0.00034 0.00069 0.00003 23 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 24 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 25 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 26 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 27 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 29 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 30 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 49 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 53 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 61 5 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 62 2S -0.00130 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 70 3S -0.00002 0.00006 0.00000 0.00002 0.00000 71 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 0.00000 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 109 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 110 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 111 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 127 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 128 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 130 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05494 17 2S -0.01338 0.32600 18 2PX 0.00000 0.00000 0.34895 19 2PY 0.00000 0.00000 0.00000 0.41139 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 21 3S -0.03626 0.23450 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 25 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 26 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 27 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 37 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 38 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 48 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 49 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 50 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 51 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 52 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 53 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 54 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 67 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 68 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 69 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 70 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 71 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 72 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 73 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 74 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 81 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 88 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 89 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 90 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00005 0.00004 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 102 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 105 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 106 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 107 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 108 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 109 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 110 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 111 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00000 0.00015 0.00016 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00021 0.00010 0.00001 122 16 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 123 2S -0.00020 0.00515 0.00949 0.00422 0.01170 124 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 125 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 126 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 127 3S 0.00028 0.00640 0.00841 0.01039 0.01788 128 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 129 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 130 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 131 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 132 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 133 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 134 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 135 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 136 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 137 17 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 138 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 139 18 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 140 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 147 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 148 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 149 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29356 22 3PX 0.00000 0.13458 23 3PY 0.00000 0.00000 0.05436 24 3PZ 0.00000 0.00000 0.00000 0.08688 25 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 26 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 32 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 33 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 34 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 36 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 37 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 38 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 47 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 48 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 49 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 50 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 51 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 52 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 53 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 54 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 55 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 56 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 57 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 58 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 59 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 66 2S -0.00009 0.00035 0.00032 0.00091 0.00002 67 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 68 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 69 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 70 3S 0.00281 0.00466 0.00185 0.00257 0.00019 71 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 72 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 73 3PZ 0.00367 0.01035 0.00121 -0.00078 0.00022 74 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 75 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 76 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 77 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 78 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 79 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 80 8 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 81 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 84 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 85 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 86 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 87 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 88 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 89 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 90 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 91 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 99 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 100 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 101 12 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 102 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 103 13 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 104 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 105 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 106 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 107 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 108 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 109 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 110 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 111 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 112 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 113 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 114 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 116 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 117 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 118 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 119 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 120 15 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 121 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 122 16 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 123 2S 0.00399 0.00415 0.00297 0.00604 0.00042 124 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 125 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 126 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 127 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 128 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 129 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 130 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 131 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 132 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 133 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 134 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 135 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 136 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 137 17 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 138 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 139 18 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 140 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 141 19 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 143 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 144 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 145 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 146 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 147 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 148 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 149 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 150 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 151 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 152 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 162 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 163 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 164 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00028 0.00134 28 4XY 0.00000 0.00000 0.00038 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 52 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 53 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00003 0.00000 67 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 70 3S -0.00014 0.00001 0.00002 0.00013 0.00000 71 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 72 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 73 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S -0.00001 0.00011 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 0.00000 0.00001 0.00001 88 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 89 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 90 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 102 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 109 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 110 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 111 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 123 2S -0.00028 0.00022 0.00037 0.00108 0.00043 124 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 125 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 126 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 127 3S -0.00156 0.00064 0.00018 0.00073 0.00027 128 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 129 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 130 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 131 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 132 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 133 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 136 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 138 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 139 18 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 140 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.01338 0.32601 33 2PX 0.00000 0.00000 0.34895 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23449 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 47 2S -0.00060 0.01175 0.00159 0.00980 0.03226 48 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 49 2PY -0.00064 0.00958 0.00035 -0.00036 0.02709 50 2PZ -0.00230 0.03309 0.00939 0.02653 0.03732 51 3S 0.00057 0.00549 0.00073 0.01080 0.01332 52 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 53 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 54 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 55 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 56 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 57 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 58 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 59 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 60 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 71 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 72 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 73 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00005 0.00004 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 84 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 85 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 86 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 87 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 88 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 89 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 90 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 91 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 98 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 99 11 H 1S -0.00197 0.03104 0.00168 0.09663 0.00025 100 2S -0.00122 0.01265 0.00087 0.06397 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 104 2S -0.00020 0.00515 0.00949 0.00422 0.01170 105 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 106 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 107 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 108 3S 0.00028 0.00640 0.00840 0.01039 0.01788 109 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 110 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 111 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 112 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 113 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 114 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 115 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 116 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 117 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 118 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 119 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 120 15 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 121 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 124 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 125 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 126 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 127 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 128 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 129 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 130 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00000 0.00015 0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00021 0.00010 0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 162 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 163 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 164 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29353 37 3PX 0.00000 0.13459 38 3PY 0.00000 0.00000 0.05435 39 3PZ 0.00000 0.00000 0.00000 0.08688 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 47 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 48 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 49 2PY 0.00626 -0.00001 -0.00083 0.01220 -0.00020 50 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 51 3S -0.01157 0.00067 0.00480 0.00209 -0.00040 52 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 53 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 54 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 55 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 56 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 57 4ZZ 0.00204 0.00052 0.00077 -0.00084 0.00001 58 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 59 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 60 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 63 6 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 67 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 68 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 69 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 70 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 71 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 72 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 73 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 74 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 82 9 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 83 2S -0.00009 0.00035 0.00032 0.00091 0.00002 84 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 85 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 86 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 87 3S 0.00281 0.00467 0.00185 0.00257 0.00019 88 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 89 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 90 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 91 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 92 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 93 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 94 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 95 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 96 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 97 10 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 98 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 99 11 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 100 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 101 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 103 13 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 104 2S 0.00398 0.00415 0.00297 0.00604 0.00042 105 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 106 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 107 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 108 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 109 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 110 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 111 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 112 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 113 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 114 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 115 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 116 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 117 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 118 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 119 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 120 15 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 121 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 122 16 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 123 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 124 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 125 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 126 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 127 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 128 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 129 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 130 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 131 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 132 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 133 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 135 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 137 17 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 138 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 139 18 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 140 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 147 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 148 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 149 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 158 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 159 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 160 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 161 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 162 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 163 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 164 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 165 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 166 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 167 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 47 2S -0.00045 0.00189 0.00009 0.00017 0.00141 48 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 49 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 50 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 51 3S -0.00145 0.00253 0.00003 0.00004 0.00037 52 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 53 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 54 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 57 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 58 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 59 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 60 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00000 0.00000 0.00001 0.00001 71 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 72 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 73 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 0.00000 84 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 87 3S -0.00014 0.00001 0.00002 0.00013 0.00000 88 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 89 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 90 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S -0.00001 0.00011 0.00000 0.00006 0.00000 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 104 2S -0.00028 0.00022 0.00037 0.00108 0.00043 105 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 106 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 107 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 108 3S -0.00156 0.00064 0.00018 0.00073 0.00027 109 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 110 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 111 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 112 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 113 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 114 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 117 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 119 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 120 15 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 121 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 128 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 129 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 130 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.01370 0.32755 48 2PX 0.00000 0.00000 0.35515 49 2PY 0.00000 0.00000 0.00000 0.41443 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 51 3S -0.02917 0.19680 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 55 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 63 6 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 64 2S -0.00121 0.01248 0.01123 0.01527 0.03818 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 70 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 71 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 72 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 73 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 84 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 87 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 88 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 89 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 90 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 99 11 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 100 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 105 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 108 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 109 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 110 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 111 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 112 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00014 0.00018 0.00002 0.00021 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 126 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 127 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 128 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 129 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 130 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 162 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 163 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 164 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 51 52 53 54 55 51 3S 0.23665 52 3PX 0.00000 0.14682 53 3PY 0.00000 0.00000 0.05806 54 3PZ 0.00000 0.00000 0.00000 0.05818 55 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 57 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 63 6 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 64 2S 0.03625 0.00864 0.00743 0.01857 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 67 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 68 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 69 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 70 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 71 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 72 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 73 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 74 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 75 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 76 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 81 2S 0.00014 0.00029 0.00024 0.00042 0.00000 82 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 83 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 84 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 85 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 86 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 87 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 88 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 89 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 90 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 91 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 92 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 93 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 97 10 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 98 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 99 11 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 100 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 104 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 105 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 106 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 107 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 108 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 109 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 110 3PY 0.00007 0.00009 0.00107 0.00000 0.00000 111 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 112 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 113 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 114 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 119 2S 0.00085 0.00129 0.00040 0.00019 0.00000 120 15 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 121 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 122 16 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 123 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 124 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 125 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 126 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 127 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 128 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 129 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 130 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 131 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 132 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 133 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 135 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 138 2S 0.00032 0.00000 0.00031 0.00023 0.00000 139 18 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 140 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00000 0.00001 0.00000 143 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 145 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 146 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 147 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 148 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 149 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 150 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 158 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 159 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 160 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 161 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 162 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 163 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 164 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 165 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00018 0.00110 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00009 0.00000 0.00029 63 6 H 1S -0.00080 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00026 0.00061 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 0.00001 71 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 87 3S -0.00002 0.00006 0.00000 0.00002 0.00000 88 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 100 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 108 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 109 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 110 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 111 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 128 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 129 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 130 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11525 0.16429 63 6 H 1S -0.00001 -0.00090 0.21724 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05261 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 70 3S -0.00001 -0.00029 0.00000 0.00012 -0.03169 71 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00017 0.00000 73 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00119 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00228 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00156 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00066 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00298 86 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 87 3S 0.00000 0.00012 -0.00001 -0.00029 0.00022 88 3PX 0.00000 -0.00010 0.00003 0.00045 0.00000 89 3PY 0.00000 0.00017 0.00001 0.00014 -0.00027 90 3PZ 0.00001 0.00006 -0.00004 -0.00034 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00028 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00010 0.00025 99 11 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.00000 100 2S 0.00000 -0.00014 -0.00108 -0.00576 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00013 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 108 3S 0.00000 0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00003 0.00010 0.00127 0.00000 110 3PY 0.00000 -0.00001 0.00002 0.00016 0.00000 111 3PZ 0.00000 -0.00009 0.00012 0.00196 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 0.00001 0.00002 128 3PX 0.00010 0.00127 0.00000 -0.00003 0.00005 129 3PY 0.00002 0.00016 0.00000 -0.00001 0.00000 130 3PZ 0.00012 0.00196 0.00000 -0.00009 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 145 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00013 146 3S 0.00000 0.00019 0.00000 -0.00001 0.00037 147 3PX -0.00001 0.00014 0.00000 0.00000 -0.00205 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00079 149 3PZ -0.00002 0.00013 0.00000 -0.00001 -0.00126 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 151 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 162 3PX 0.00000 0.00000 -0.00001 0.00014 0.00003 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 164 3PZ 0.00000 -0.00001 -0.00002 0.00013 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 -0.00001 0.00010 177 3PX 0.00001 0.00008 0.00001 0.00008 0.00029 178 3PY 0.00000 0.00005 0.00000 0.00005 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00009 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00008 0.00001 0.00008 -0.00001 66 67 68 69 70 66 2S 0.33256 67 2PX 0.00000 0.35371 68 2PY 0.00000 0.00000 0.42805 69 2PZ 0.00000 0.00000 0.00000 0.37249 70 3S 0.22154 0.00000 0.00000 0.00000 0.29974 71 3PX 0.00000 0.10356 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06761 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08662 0.00000 74 4XX -0.00823 0.00000 0.00000 0.00000 -0.00569 75 4YY -0.00089 0.00000 0.00000 0.00000 -0.00013 76 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00315 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03690 0.00793 0.03847 0.05132 0.05109 81 2S 0.01878 0.00288 0.02289 0.03191 0.03020 82 9 C 1S -0.00066 0.00000 -0.00298 0.00000 0.00022 83 2S 0.01406 0.00000 0.04391 0.00000 0.00850 84 2PX 0.00000 0.01689 0.00000 0.00000 0.00000 85 2PY 0.04390 0.00000 0.10306 0.00000 0.03419 86 2PZ 0.00000 0.00000 0.00000 0.01345 0.00000 87 3S 0.00850 0.00000 0.03420 0.00000 -0.02067 88 3PX 0.00000 0.02495 0.00000 0.00000 0.00000 89 3PY 0.01059 0.00000 0.01765 0.00000 -0.00416 90 3PZ 0.00000 0.00000 0.00000 0.02001 0.00000 91 4XX -0.00058 0.00000 -0.00161 0.00000 -0.00086 92 4YY 0.00372 0.00000 0.00305 0.00000 0.00373 93 4ZZ -0.00072 0.00000 -0.00139 0.00000 -0.00221 94 4XY 0.00000 0.00216 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 97 10 H 1S -0.00021 -0.00002 -0.00048 0.00001 -0.00438 98 2S -0.00404 -0.00034 -0.00663 -0.00022 -0.01600 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00000 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00045 102 2S -0.00014 -0.00057 -0.00047 -0.00021 -0.00292 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 105 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 3S -0.00005 -0.00069 0.00006 -0.00003 -0.00107 109 3PX 0.00000 -0.00016 -0.00001 0.00000 -0.00023 110 3PY 0.00001 0.00000 -0.00002 0.00001 -0.00032 111 3PZ 0.00001 0.00003 0.00000 -0.00005 0.00008 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 119 2S 0.00002 0.00008 -0.00003 -0.00002 0.00031 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00004 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00003 0.00000 0.00000 -0.00039 124 2PX -0.00002 -0.00009 0.00000 0.00000 -0.00103 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 127 3S -0.00057 -0.00076 -0.00002 -0.00003 -0.00286 128 3PX -0.00086 -0.00006 -0.00002 -0.00005 -0.00331 129 3PY 0.00001 0.00006 -0.00012 0.00000 0.00010 130 3PZ -0.00002 -0.00003 0.00000 -0.00015 -0.00013 131 4XX 0.00000 0.00002 0.00000 0.00000 0.00014 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00045 138 2S -0.00009 -0.00046 0.00000 0.00016 -0.00210 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 140 2S 0.00002 0.00011 0.00000 0.00001 0.00046 141 19 O 1S -0.00007 -0.00042 -0.00007 -0.00030 0.00133 142 2S 0.00123 0.00793 0.00179 0.00540 -0.02021 143 2PX 0.01163 0.01476 0.00636 0.01937 0.00349 144 2PY 0.00233 0.00492 -0.00073 0.00370 0.00289 145 2PZ 0.00563 0.02017 0.00360 0.00309 0.00684 146 3S -0.00405 0.00779 -0.00266 0.00958 -0.06295 147 3PX 0.02126 0.00872 0.00721 0.01956 0.00095 148 3PY 0.00710 0.00656 -0.00457 0.00651 0.00839 149 3PZ 0.01050 0.02145 0.00438 -0.00174 0.01610 150 4XX 0.00082 -0.00105 0.00079 0.00109 0.00153 151 4YY 0.00013 0.00047 0.00000 0.00044 0.00058 152 4ZZ 0.00024 0.00134 0.00049 -0.00045 0.00101 153 4XY 0.00081 0.00074 0.00022 0.00104 0.00017 154 4XZ 0.00148 0.00068 0.00040 0.00008 0.00042 155 4YZ 0.00045 0.00134 0.00014 0.00010 0.00017 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00200 158 2PX -0.00004 0.00007 -0.00016 -0.00005 -0.00074 159 2PY -0.00017 -0.00008 -0.00034 -0.00005 -0.00427 160 2PZ 0.00001 -0.00008 -0.00013 0.00003 0.00027 161 3S -0.00010 -0.00115 0.00120 -0.00084 0.01262 162 3PX -0.00090 0.00052 -0.00165 -0.00102 -0.00356 163 3PY -0.00335 -0.00153 -0.00361 -0.00042 -0.01640 164 3PZ 0.00029 -0.00155 -0.00159 -0.00018 0.00197 165 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00004 166 4YY -0.00003 -0.00001 -0.00006 0.00001 -0.00062 167 4ZZ 0.00000 0.00002 -0.00002 0.00000 -0.00011 168 4XY 0.00002 0.00002 0.00012 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00001 0.00006 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 172 2S -0.00017 -0.00052 -0.00020 0.00001 -0.00077 173 2PX -0.00050 -0.00057 -0.00023 -0.00040 -0.00349 174 2PY -0.00005 -0.00033 -0.00001 -0.00024 0.00049 175 2PZ -0.00019 -0.00046 -0.00005 0.00001 -0.00159 176 3S -0.00108 -0.00375 -0.00142 -0.00004 0.00114 177 3PX -0.00351 0.00031 -0.00101 -0.00346 -0.00871 178 3PY -0.00050 -0.00201 -0.00009 -0.00105 0.00058 179 3PZ -0.00101 -0.00139 -0.00016 0.00004 -0.00128 180 4XX 0.00003 0.00016 -0.00002 0.00008 -0.00025 181 4YY -0.00002 -0.00007 0.00000 -0.00003 -0.00017 182 4ZZ 0.00002 0.00010 -0.00001 0.00001 0.00033 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00002 184 4XZ 0.00002 0.00013 0.00001 0.00003 0.00006 185 4YZ 0.00000 0.00006 0.00000 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 187 2S -0.00004 0.00100 0.00005 -0.00012 -0.00222 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 189 2S 0.00018 0.00049 0.00002 0.00017 0.00178 71 72 73 74 75 71 3PX 0.12473 72 3PY 0.00000 0.05430 73 3PZ 0.00000 0.00000 0.08174 74 4XX 0.00000 0.00000 0.00000 0.00257 75 4YY 0.00000 0.00000 0.00000 -0.00022 0.00122 76 4ZZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00330 0.01136 0.02349 -0.00138 -0.00041 81 2S -0.00079 0.00771 0.02377 -0.00261 -0.00056 82 9 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00028 83 2S 0.00000 0.01059 0.00000 -0.00058 0.00372 84 2PX 0.02495 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01765 0.00000 -0.00161 0.00305 86 2PZ 0.00000 0.00000 0.02001 0.00000 0.00000 87 3S 0.00000 -0.00416 0.00000 -0.00086 0.00373 88 3PX 0.03516 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00160 0.00000 -0.00173 0.00134 90 3PZ 0.00000 0.00000 0.02759 0.00000 0.00000 91 4XX 0.00000 -0.00173 0.00000 0.00004 -0.00004 92 4YY 0.00000 0.00134 0.00000 -0.00004 -0.00006 93 4ZZ 0.00000 -0.00081 0.00000 0.00000 -0.00004 94 4XY 0.00129 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00098 0.00000 0.00000 97 10 H 1S -0.00015 -0.00396 0.00001 0.00000 0.00001 98 2S -0.00044 -0.00968 0.00022 0.00021 -0.00032 99 11 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 100 2S 0.00007 0.00037 0.00002 0.00000 0.00000 101 12 H 1S -0.00066 0.00017 -0.00012 0.00000 0.00000 102 2S -0.00300 0.00034 -0.00089 -0.00003 0.00005 103 13 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S -0.00045 0.00004 -0.00001 0.00000 0.00000 105 2PX -0.00059 -0.00006 -0.00002 0.00000 0.00000 106 2PY -0.00004 -0.00001 -0.00001 0.00000 0.00000 107 2PZ 0.00003 0.00000 -0.00002 0.00000 0.00000 108 3S -0.00499 0.00095 -0.00021 -0.00001 0.00000 109 3PX -0.00060 -0.00019 -0.00001 0.00002 -0.00001 110 3PY 0.00039 -0.00007 -0.00001 0.00000 0.00000 111 3PZ 0.00016 -0.00002 -0.00026 0.00000 0.00000 112 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 113 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00001 -0.00003 0.00000 0.00000 0.00000 119 2S 0.00085 -0.00059 -0.00014 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00029 0.00001 0.00002 0.00000 0.00000 122 16 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 123 2S -0.00054 -0.00001 -0.00004 0.00000 0.00000 124 2PX -0.00093 -0.00007 -0.00012 0.00001 0.00000 125 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 126 2PZ -0.00001 0.00000 -0.00009 0.00000 0.00000 127 3S -0.00326 -0.00007 -0.00021 0.00002 0.00000 128 3PX 0.00013 -0.00011 -0.00021 0.00011 0.00001 129 3PY 0.00014 -0.00044 0.00001 0.00000 0.00000 130 3PZ -0.00007 0.00000 -0.00061 0.00001 0.00000 131 4XX 0.00044 0.00001 0.00003 0.00000 0.00000 132 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00048 -0.00014 0.00009 0.00000 0.00000 138 2S -0.00172 -0.00058 0.00049 -0.00004 0.00000 139 18 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 140 2S 0.00124 0.00011 0.00012 0.00000 0.00000 141 19 O 1S 0.00029 -0.00027 0.00044 -0.00004 0.00000 142 2S -0.00428 0.00287 -0.00588 0.00111 -0.00019 143 2PX 0.00051 0.00069 0.00347 -0.00088 -0.00052 144 2PY -0.00129 0.00461 0.00029 0.00079 0.00017 145 2PZ 0.00776 0.00155 -0.00120 0.00394 -0.00025 146 3S -0.01156 0.00244 -0.01076 0.00123 -0.00005 147 3PX -0.00193 -0.00011 0.00196 -0.00176 -0.00162 148 3PY -0.00310 0.01104 0.00114 0.00111 -0.00053 149 3PZ 0.00886 0.00298 -0.00697 0.00637 -0.00071 150 4XX -0.00127 0.00052 0.00103 -0.00004 -0.00001 151 4YY -0.00036 -0.00023 0.00029 0.00008 -0.00004 152 4ZZ 0.00207 0.00016 -0.00055 0.00009 0.00000 153 4XY 0.00001 0.00020 0.00006 -0.00006 0.00000 154 4XZ 0.00000 0.00004 0.00005 -0.00001 -0.00003 155 4YZ 0.00020 0.00012 0.00001 0.00018 0.00000 156 20 O 1S 0.00000 -0.00014 -0.00001 0.00000 0.00000 157 2S 0.00009 0.00147 0.00034 0.00000 0.00000 158 2PX 0.00019 -0.00020 -0.00007 0.00000 0.00001 159 2PY 0.00105 -0.00423 0.00087 0.00000 0.00002 160 2PZ -0.00124 -0.00151 -0.00029 0.00000 0.00001 161 3S -0.00127 0.00962 -0.00039 -0.00004 0.00013 162 3PX -0.00142 0.00009 -0.00098 -0.00006 0.00010 163 3PY 0.00199 -0.01059 0.00302 -0.00001 0.00038 164 3PZ -0.00482 -0.00484 -0.00248 0.00005 0.00007 165 4XX -0.00009 -0.00019 0.00016 0.00000 0.00000 166 4YY 0.00005 -0.00056 0.00015 0.00000 0.00000 167 4ZZ 0.00011 -0.00017 -0.00006 0.00000 0.00000 168 4XY 0.00001 0.00010 0.00000 0.00000 0.00001 169 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 171 21 C 1S 0.00024 0.00007 -0.00002 0.00000 0.00000 172 2S -0.00343 -0.00115 0.00097 0.00004 -0.00001 173 2PX -0.00246 -0.00025 -0.00079 0.00014 -0.00003 174 2PY -0.00178 -0.00087 -0.00083 0.00003 0.00000 175 2PZ -0.00220 0.00017 0.00003 0.00005 -0.00001 176 3S -0.00718 -0.00271 0.00295 0.00005 -0.00010 177 3PX 0.00157 0.00029 -0.00415 0.00006 -0.00021 178 3PY -0.00176 0.00005 -0.00046 -0.00002 0.00003 179 3PZ -0.00325 -0.00026 -0.00045 0.00043 -0.00006 180 4XX 0.00049 0.00008 0.00008 -0.00001 0.00000 181 4YY -0.00061 0.00004 -0.00019 0.00000 0.00000 182 4ZZ 0.00059 -0.00007 0.00004 0.00000 0.00000 183 4XY -0.00015 -0.00008 -0.00007 0.00000 0.00000 184 4XZ 0.00008 -0.00003 0.00001 0.00002 0.00000 185 4YZ 0.00010 -0.00002 0.00000 0.00001 0.00000 186 22 H 1S 0.00032 0.00003 0.00001 0.00000 0.00000 187 2S 0.00603 0.00084 -0.00068 -0.00023 0.00000 188 23 H 1S 0.00022 -0.00007 0.00011 0.00000 0.00000 189 2S 0.00190 -0.00023 0.00034 0.00004 0.00001 76 77 78 79 80 76 4ZZ 0.00177 77 4XY 0.00000 0.00157 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00181 80 8 H 1S 0.00210 0.00064 0.00044 0.00359 0.21512 81 2S 0.00337 0.00014 0.00008 0.00064 0.10465 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00072 0.00000 0.00000 0.00000 -0.00021 84 2PX 0.00000 0.00216 0.00000 0.00000 -0.00002 85 2PY -0.00139 0.00000 0.00000 0.00000 -0.00048 86 2PZ 0.00000 0.00000 0.00000 0.00225 0.00001 87 3S -0.00221 0.00000 0.00000 0.00000 -0.00438 88 3PX 0.00000 0.00129 0.00000 0.00000 -0.00015 89 3PY -0.00081 0.00000 0.00000 0.00000 -0.00396 90 3PZ 0.00000 0.00000 0.00000 0.00098 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 98 2S 0.00033 0.00001 0.00001 0.00022 -0.00011 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00013 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00001 0.00000 0.00000 0.00002 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 110 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00001 0.00000 -0.00035 128 3PX -0.00002 0.00000 0.00000 0.00000 -0.00019 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00002 0.00000 0.00064 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 -0.00005 -0.00009 -0.00003 0.00000 142 2S 0.00021 0.00087 0.00166 0.00057 -0.00005 143 2PX 0.00162 0.00035 0.00279 0.00102 -0.00002 144 2PY 0.00032 0.00028 0.00123 0.00016 -0.00001 145 2PZ -0.00069 0.00138 0.00027 0.00003 -0.00014 146 3S 0.00061 0.00101 0.00119 0.00077 -0.00231 147 3PX 0.00391 -0.00001 0.00080 0.00057 0.00014 148 3PY 0.00066 0.00077 0.00085 0.00048 -0.00014 149 3PZ -0.00229 0.00089 -0.00001 0.00000 -0.00334 150 4XX 0.00005 0.00002 0.00001 -0.00002 0.00002 151 4YY 0.00003 0.00002 0.00010 0.00001 0.00000 152 4ZZ -0.00003 0.00002 -0.00002 -0.00001 0.00005 153 4XY 0.00004 0.00000 0.00011 -0.00003 0.00001 154 4XZ 0.00000 0.00003 0.00007 0.00000 0.00005 155 4YZ -0.00003 -0.00002 0.00002 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 3S -0.00001 -0.00002 -0.00004 0.00002 0.00001 162 3PX 0.00010 0.00006 0.00000 0.00008 0.00002 163 3PY -0.00004 0.00008 -0.00004 0.00013 0.00003 164 3PZ -0.00003 0.00006 0.00000 -0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00003 0.00007 0.00008 0.00005 0.00000 174 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 175 2PZ 0.00001 0.00002 0.00002 0.00001 0.00000 176 3S 0.00006 0.00006 -0.00004 0.00007 0.00014 177 3PX 0.00050 0.00013 0.00005 0.00004 0.00027 178 3PY -0.00001 -0.00008 -0.00009 -0.00004 0.00014 179 3PZ -0.00011 0.00001 0.00000 0.00000 -0.00003 180 4XX 0.00001 0.00001 0.00002 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00009 0.00002 0.00001 -0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00007 -0.00001 -0.00002 0.00000 -0.00001 81 82 83 84 85 81 2S 0.14253 82 9 C 1S 0.00025 2.05261 83 2S -0.00404 -0.01388 0.33257 84 2PX -0.00034 0.00000 0.00000 0.35371 85 2PY -0.00663 0.00000 0.00000 0.00000 0.42805 86 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 87 3S -0.01600 -0.03169 0.22153 0.00000 0.00000 88 3PX -0.00044 0.00000 0.00000 0.10356 0.00000 89 3PY -0.00968 0.00000 0.00000 0.00000 0.06761 90 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00021 -0.00098 -0.00823 0.00000 0.00000 92 4YY -0.00032 -0.00136 -0.00089 0.00000 0.00000 93 4ZZ 0.00033 -0.00119 -0.00395 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00011 -0.00228 0.03690 0.00793 0.03847 98 2S -0.00002 -0.00156 0.01879 0.00288 0.02289 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00004 0.00001 -0.00014 -0.00057 -0.00047 101 12 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00021 0.00000 0.00001 0.00000 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00000 -0.00003 0.00000 105 2PX 0.00000 0.00000 -0.00002 -0.00009 0.00000 106 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 108 3S 0.00065 0.00002 -0.00057 -0.00076 -0.00002 109 3PX -0.00022 0.00005 -0.00086 -0.00005 -0.00002 110 3PY -0.00004 0.00000 0.00001 0.00006 -0.00012 111 3PZ -0.00021 0.00000 -0.00002 -0.00003 0.00000 112 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00002 0.00000 0.00000 -0.00001 0.00000 119 2S -0.00048 0.00000 -0.00009 -0.00046 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00002 0.00011 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00012 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 127 3S -0.00165 0.00000 -0.00005 -0.00069 0.00006 128 3PX 0.00045 0.00000 0.00000 -0.00016 -0.00001 129 3PY 0.00004 0.00000 0.00001 0.00000 -0.00002 130 3PZ -0.00017 0.00000 0.00001 0.00003 0.00000 131 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 138 2S 0.00646 0.00000 0.00002 0.00008 -0.00003 139 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00027 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 142 2S -0.00188 0.00000 -0.00003 -0.00003 -0.00007 143 2PX -0.00014 0.00000 -0.00004 0.00007 -0.00016 144 2PY -0.00015 0.00000 -0.00017 -0.00008 -0.00034 145 2PZ -0.00395 0.00000 0.00001 -0.00008 -0.00013 146 3S -0.01051 -0.00001 -0.00010 -0.00115 0.00120 147 3PX 0.00252 0.00003 -0.00090 0.00052 -0.00165 148 3PY -0.00045 0.00012 -0.00335 -0.00153 -0.00361 149 3PZ -0.01531 -0.00001 0.00029 -0.00155 -0.00159 150 4XX 0.00006 0.00000 0.00000 -0.00001 -0.00004 151 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00006 152 4ZZ 0.00026 0.00000 0.00000 0.00002 -0.00002 153 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 154 4XZ 0.00006 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00004 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 157 2S 0.00002 -0.00002 0.00123 0.00793 0.00179 158 2PX 0.00009 -0.00023 0.01163 0.01476 0.00636 159 2PY 0.00014 -0.00005 0.00233 0.00492 -0.00073 160 2PZ -0.00001 -0.00013 0.00563 0.02017 0.00360 161 3S -0.00002 0.00037 -0.00405 0.00779 -0.00266 162 3PX 0.00085 -0.00205 0.02126 0.00872 0.00721 163 3PY 0.00113 -0.00079 0.00710 0.00656 -0.00457 164 3PZ -0.00016 -0.00126 0.01050 0.02145 0.00438 165 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 166 4YY 0.00002 -0.00001 0.00013 0.00047 0.00000 167 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 168 4XY 0.00000 -0.00007 0.00081 0.00075 0.00022 169 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 170 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00019 0.00000 -0.00017 -0.00052 -0.00020 173 2PX 0.00031 0.00000 -0.00050 -0.00057 -0.00023 174 2PY 0.00014 0.00000 -0.00005 -0.00033 -0.00001 175 2PZ 0.00020 0.00000 -0.00019 -0.00046 -0.00005 176 3S 0.00130 0.00010 -0.00108 -0.00375 -0.00142 177 3PX 0.00224 0.00029 -0.00351 0.00031 -0.00101 178 3PY 0.00069 0.00003 -0.00050 -0.00201 -0.00009 179 3PZ -0.00005 0.00009 -0.00101 -0.00139 -0.00016 180 4XX 0.00003 0.00000 0.00003 0.00016 -0.00002 181 4YY 0.00000 0.00000 -0.00002 -0.00007 0.00000 182 4ZZ -0.00003 0.00000 0.00002 0.00010 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 184 4XZ -0.00002 0.00000 0.00002 0.00013 0.00001 185 4YZ -0.00001 0.00000 0.00000 0.00006 0.00000 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00068 0.00000 -0.00004 0.00100 0.00005 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00030 -0.00001 0.00018 0.00049 0.00002 86 87 88 89 90 86 2PZ 0.37250 87 3S 0.00000 0.29972 88 3PX 0.00000 0.00000 0.12473 89 3PY 0.00000 0.00000 0.00000 0.05431 90 3PZ 0.08662 0.00000 0.00000 0.00000 0.08173 91 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 98 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 99 11 H 1S 0.00000 -0.00045 -0.00066 0.00017 -0.00012 100 2S -0.00021 -0.00291 -0.00300 0.00034 -0.00089 101 12 H 1S 0.00000 0.00001 0.00000 0.00003 0.00000 102 2S 0.00000 0.00040 0.00007 0.00037 0.00002 103 13 C 1S 0.00000 0.00001 0.00004 0.00000 0.00000 104 2S 0.00000 -0.00039 -0.00054 -0.00001 -0.00004 105 2PX 0.00000 -0.00103 -0.00093 -0.00007 -0.00012 106 2PY 0.00000 0.00001 -0.00001 -0.00005 0.00000 107 2PZ 0.00000 -0.00005 -0.00001 0.00000 -0.00009 108 3S -0.00003 -0.00286 -0.00325 -0.00007 -0.00021 109 3PX -0.00005 -0.00331 0.00013 -0.00011 -0.00021 110 3PY 0.00000 0.00010 0.00014 -0.00044 0.00001 111 3PZ -0.00015 -0.00013 -0.00007 0.00000 -0.00061 112 4XX 0.00000 0.00014 0.00044 0.00001 0.00003 113 4YY 0.00000 -0.00001 -0.00009 0.00000 0.00000 114 4ZZ 0.00000 -0.00003 -0.00011 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00045 -0.00048 -0.00014 0.00009 119 2S 0.00016 -0.00210 -0.00172 -0.00058 0.00049 120 15 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 121 2S 0.00001 0.00046 0.00124 0.00011 0.00012 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 -0.00006 -0.00045 0.00004 -0.00001 124 2PX 0.00000 -0.00015 -0.00059 -0.00006 -0.00002 125 2PY 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 126 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 127 3S -0.00003 -0.00107 -0.00499 0.00095 -0.00021 128 3PX 0.00000 -0.00024 -0.00061 -0.00019 -0.00001 129 3PY 0.00001 -0.00032 0.00039 -0.00007 -0.00001 130 3PZ -0.00005 0.00008 0.00016 -0.00002 -0.00026 131 4XX 0.00000 0.00001 0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00002 0.00001 -0.00003 0.00000 138 2S -0.00002 0.00031 0.00085 -0.00059 -0.00014 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00004 0.00029 0.00001 0.00002 141 19 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 142 2S -0.00003 0.00200 0.00009 0.00147 0.00034 143 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 144 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 145 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 146 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 147 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 148 3PY -0.00042 -0.01640 0.00199 -0.01058 0.00302 149 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 150 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 151 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 152 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 153 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 155 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 156 20 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 157 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 158 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 159 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 160 2PZ 0.00309 0.00684 0.00776 0.00155 -0.00120 161 3S 0.00958 -0.06295 -0.01155 0.00244 -0.01076 162 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 163 3PY 0.00651 0.00839 -0.00310 0.01104 0.00115 164 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 165 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 166 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 167 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 168 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 169 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 170 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 171 21 C 1S 0.00000 0.00007 0.00024 0.00007 -0.00002 172 2S 0.00001 -0.00077 -0.00343 -0.00115 0.00097 173 2PX -0.00040 -0.00349 -0.00246 -0.00025 -0.00079 174 2PY -0.00024 0.00049 -0.00178 -0.00087 -0.00083 175 2PZ 0.00001 -0.00159 -0.00220 0.00017 0.00003 176 3S -0.00004 0.00114 -0.00718 -0.00271 0.00296 177 3PX -0.00346 -0.00871 0.00157 0.00029 -0.00415 178 3PY -0.00105 0.00058 -0.00176 0.00005 -0.00046 179 3PZ 0.00004 -0.00128 -0.00325 -0.00026 -0.00045 180 4XX 0.00008 -0.00025 0.00049 0.00008 0.00008 181 4YY -0.00003 -0.00017 -0.00061 0.00004 -0.00019 182 4ZZ 0.00001 0.00033 0.00059 -0.00007 0.00004 183 4XY 0.00002 0.00002 -0.00015 -0.00008 -0.00007 184 4XZ 0.00003 0.00006 0.00008 -0.00003 0.00001 185 4YZ 0.00000 0.00002 0.00010 -0.00002 0.00000 186 22 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 187 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 188 23 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 189 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00022 0.00122 93 4ZZ -0.00017 -0.00012 0.00177 94 4XY 0.00000 0.00000 0.00000 0.00157 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 98 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 0.00005 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 0.00001 0.00000 0.00001 109 3PX 0.00011 0.00001 -0.00002 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00004 0.00000 0.00002 0.00000 0.00002 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00000 0.00001 -0.00001 0.00000 128 3PX 0.00002 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 146 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 147 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 148 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 149 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 156 20 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 157 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 158 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 159 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 160 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 161 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 162 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 163 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 164 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 165 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 166 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 167 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 168 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 169 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 170 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 -0.00001 0.00001 0.00002 0.00001 173 2PX 0.00014 -0.00003 0.00003 0.00007 0.00008 174 2PY 0.00003 0.00000 0.00001 0.00000 -0.00001 175 2PZ 0.00005 -0.00001 0.00001 0.00002 0.00002 176 3S 0.00005 -0.00010 0.00006 0.00006 -0.00004 177 3PX 0.00006 -0.00021 0.00050 0.00013 0.00005 178 3PY -0.00002 0.00003 -0.00001 -0.00008 -0.00009 179 3PZ 0.00043 -0.00006 -0.00011 0.00001 0.00000 180 4XX -0.00001 0.00000 0.00001 0.00001 0.00002 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00023 0.00000 0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.00359 0.21512 98 2S 0.00064 0.10465 0.14252 99 11 H 1S 0.00000 0.00000 -0.00007 0.21689 100 2S 0.00001 -0.00013 0.00021 0.11507 0.16312 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 -0.00012 -0.00012 -0.00247 105 2PX 0.00000 -0.00001 0.00003 -0.00015 -0.00265 106 2PY 0.00000 0.00000 0.00002 -0.00028 -0.00439 107 2PZ 0.00000 0.00000 0.00017 -0.00011 -0.00188 108 3S 0.00000 -0.00035 -0.00165 -0.00433 -0.01673 109 3PX 0.00000 -0.00019 0.00045 -0.00193 -0.00635 110 3PY 0.00000 -0.00006 0.00004 -0.00115 -0.00515 111 3PZ 0.00000 -0.00020 -0.00017 -0.00145 -0.00463 112 4XX 0.00000 0.00000 -0.00009 0.00000 -0.00017 113 4YY 0.00000 0.00000 0.00001 0.00004 0.00064 114 4ZZ 0.00000 0.00000 0.00005 -0.00001 -0.00018 115 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 116 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00006 117 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 118 14 H 1S 0.00000 0.00000 0.00081 -0.00001 -0.00029 119 2S 0.00000 0.00064 0.00646 -0.00039 -0.00053 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 121 2S 0.00000 0.00000 -0.00027 -0.00016 -0.00027 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00002 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 125 2PY 0.00000 0.00000 -0.00001 0.00000 0.00028 126 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 127 3S 0.00000 0.00002 0.00065 0.00008 0.00133 128 3PX 0.00000 -0.00002 -0.00022 0.00000 0.00008 129 3PY 0.00000 0.00000 -0.00004 0.00023 0.00299 130 3PZ 0.00000 -0.00001 -0.00021 0.00000 0.00013 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00048 0.00000 -0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00002 0.00000 0.00000 143 2PX 0.00001 0.00000 0.00009 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00002 0.00001 -0.00002 0.00000 0.00000 147 3PX 0.00008 0.00002 0.00085 0.00000 -0.00001 148 3PY 0.00013 0.00003 0.00113 0.00000 0.00000 149 3PZ -0.00001 0.00001 -0.00016 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00003 0.00000 0.00013 0.00000 0.00000 157 2S 0.00057 -0.00005 -0.00188 0.00000 0.00004 158 2PX 0.00102 -0.00002 -0.00014 0.00000 0.00000 159 2PY 0.00016 -0.00001 -0.00015 0.00000 0.00004 160 2PZ 0.00003 -0.00014 -0.00395 0.00000 0.00000 161 3S 0.00077 -0.00231 -0.01051 -0.00001 0.00036 162 3PX 0.00057 0.00014 0.00252 -0.00001 0.00001 163 3PY 0.00048 -0.00014 -0.00045 0.00000 0.00025 164 3PZ 0.00000 -0.00334 -0.01531 0.00000 0.00003 165 4XX -0.00002 0.00002 0.00006 0.00000 -0.00001 166 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 167 4ZZ -0.00001 0.00005 0.00026 0.00000 0.00000 168 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00005 0.00006 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00019 0.00000 0.00000 173 2PX 0.00005 0.00000 0.00031 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 175 2PZ 0.00001 0.00000 0.00020 0.00000 0.00000 176 3S 0.00007 0.00014 0.00130 0.00000 -0.00001 177 3PX 0.00004 0.00027 0.00224 0.00000 -0.00002 178 3PY -0.00004 0.00014 0.00069 0.00000 -0.00003 179 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 187 2S -0.00001 0.00002 0.00068 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00030 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16312 103 13 C 1S 0.00000 0.00000 2.05093 104 2S 0.00000 0.00006 -0.01173 0.30675 105 2PX 0.00000 0.00002 0.00000 0.00000 0.39946 106 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 108 3S 0.00008 0.00133 -0.03468 0.23023 0.00000 109 3PX 0.00000 0.00008 0.00000 0.00000 0.10533 110 3PY 0.00023 0.00299 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00136 -0.00117 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00373 0.00000 114 4ZZ 0.00000 0.00000 -0.00136 -0.00110 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00165 0.02726 0.00378 119 2S 0.00000 -0.00016 -0.00051 0.00973 0.00277 120 15 H 1S 0.00000 0.00000 -0.00167 0.02754 0.08144 121 2S 0.00000 -0.00010 -0.00062 0.01033 0.05295 122 16 C 1S 0.00000 0.00017 0.00000 -0.00013 0.00000 123 2S -0.00012 -0.00247 -0.00013 0.00357 0.00000 124 2PX -0.00015 -0.00265 0.00000 0.00000 0.00014 125 2PY -0.00028 -0.00439 -0.00105 0.02296 0.00000 126 2PZ -0.00011 -0.00188 0.00000 0.00000 0.00000 127 3S -0.00433 -0.01673 0.00033 0.00284 0.00000 128 3PX -0.00193 -0.00635 0.00000 0.00000 -0.00174 129 3PY -0.00115 -0.00515 -0.00140 0.02012 0.00000 130 3PZ -0.00145 -0.00463 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00017 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00064 -0.00011 0.00253 0.00000 133 4ZZ -0.00001 -0.00018 0.00000 -0.00022 0.00000 134 4XY 0.00002 0.00005 0.00000 0.00000 0.00109 135 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 136 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00029 0.00000 -0.00011 -0.00001 138 2S -0.00039 -0.00053 0.00010 -0.00182 -0.00019 139 18 H 1S 0.00000 -0.00010 0.00000 -0.00013 -0.00014 140 2S -0.00016 -0.00027 0.00014 -0.00231 -0.00158 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00004 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00036 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00000 0.40015 108 3S 0.00000 0.00000 0.31661 109 3PX 0.00000 0.00000 0.00000 0.08894 110 3PY 0.09958 0.00000 0.00000 0.00000 0.08740 111 3PZ 0.00000 0.10200 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00038 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00091 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01178 0.08206 0.02945 0.00216 0.00756 119 2S 0.00736 0.05512 -0.00242 0.00260 0.00717 120 15 H 1S 0.00962 0.00594 0.03249 0.05358 0.00702 121 2S 0.00575 0.00400 0.00684 0.05341 0.00608 122 16 C 1S -0.00105 0.00000 0.00033 0.00000 -0.00140 123 2S 0.02296 0.00000 0.00284 0.00000 0.02012 124 2PX 0.00000 0.00000 0.00000 -0.00174 0.00000 125 2PY 0.07743 0.00000 0.02725 0.00000 0.03429 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.02725 0.00000 -0.01130 0.00000 0.01588 128 3PX 0.00000 0.00000 0.00000 -0.00450 0.00000 129 3PY 0.03429 0.00000 0.01588 0.00000 0.01485 130 3PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 131 4XX -0.00059 0.00000 -0.00138 0.00000 -0.00137 132 4YY 0.00253 0.00000 0.00379 0.00000 0.00190 133 4ZZ -0.00062 0.00000 -0.00065 0.00000 -0.00137 134 4XY 0.00000 0.00000 0.00000 0.00077 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00109 0.00000 0.00000 0.00000 137 17 H 1S -0.00033 -0.00012 -0.00129 -0.00003 -0.00262 138 2S -0.00489 -0.00166 -0.00249 -0.00029 -0.00791 139 18 H 1S -0.00033 -0.00001 -0.00222 -0.00148 -0.00193 140 2S -0.00474 -0.00023 -0.00949 -0.00415 -0.00662 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00001 147 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00013 0.00001 162 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 163 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 164 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 177 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00000 0.00161 113 4YY 0.00000 -0.00013 0.00123 114 4ZZ 0.00000 -0.00022 -0.00010 0.00156 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.05194 -0.00099 -0.00081 0.00520 0.00006 119 2S 0.05288 -0.00306 -0.00121 0.00568 0.00002 120 15 H 1S 0.00301 0.00518 -0.00087 -0.00094 0.00172 121 2S 0.00313 0.00547 -0.00159 -0.00261 0.00038 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00253 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00109 125 2PY 0.00000 -0.00059 0.00253 -0.00062 0.00000 126 2PZ -0.00119 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00138 0.00379 -0.00065 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00077 129 3PY 0.00000 -0.00137 0.00190 -0.00137 0.00000 130 3PZ -0.00302 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00003 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00014 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00071 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00133 0.00000 0.00002 0.00000 0.00000 138 2S -0.00417 0.00024 -0.00015 -0.00007 0.00002 139 18 H 1S -0.00002 -0.00001 0.00003 0.00000 0.00006 140 2S -0.00039 -0.00008 -0.00005 0.00021 0.00029 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00065 117 4YZ 0.00000 0.00095 118 14 H 1S 0.00045 0.00199 0.21677 119 2S 0.00009 0.00044 0.11803 0.17241 120 15 H 1S 0.00078 0.00010 -0.00052 -0.00875 0.21519 121 2S 0.00015 0.00003 -0.00805 -0.02613 0.11332 122 16 C 1S 0.00000 0.00000 0.00000 0.00010 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00181 -0.00013 124 2PX 0.00000 0.00000 -0.00001 -0.00019 -0.00014 125 2PY 0.00000 0.00000 -0.00033 -0.00489 -0.00033 126 2PZ 0.00000 0.00109 -0.00012 -0.00166 -0.00001 127 3S 0.00000 0.00000 -0.00129 -0.00249 -0.00222 128 3PX 0.00000 0.00000 -0.00003 -0.00029 -0.00148 129 3PY 0.00000 0.00000 -0.00262 -0.00791 -0.00193 130 3PZ 0.00000 0.00071 -0.00133 -0.00417 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00024 -0.00001 132 4YY 0.00000 0.00000 0.00002 -0.00015 0.00003 133 4ZZ 0.00000 0.00000 0.00000 -0.00007 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00002 0.00006 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00015 0.00006 0.00030 0.00001 137 17 H 1S 0.00000 0.00006 -0.00004 -0.00166 0.00000 138 2S 0.00000 0.00030 -0.00166 -0.00812 0.00043 139 18 H 1S 0.00000 0.00001 0.00000 0.00043 -0.00005 140 2S 0.00000 0.00003 0.00037 0.00391 -0.00190 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00005 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00014 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.15965 122 16 C 1S 0.00014 2.05093 123 2S -0.00231 -0.01173 0.30675 124 2PX -0.00158 0.00000 0.00000 0.39946 125 2PY -0.00474 0.00000 0.00000 0.00000 0.38112 126 2PZ -0.00023 0.00000 0.00000 0.00000 0.00000 127 3S -0.00949 -0.03468 0.23023 0.00000 0.00000 128 3PX -0.00415 0.00000 0.00000 0.10534 0.00000 129 3PY -0.00662 0.00000 0.00000 0.00000 0.09958 130 3PZ -0.00039 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00008 -0.00136 -0.00117 0.00000 0.00000 132 4YY -0.00005 -0.00123 -0.00373 0.00000 0.00000 133 4ZZ 0.00021 -0.00136 -0.00110 0.00000 0.00000 134 4XY 0.00029 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00037 -0.00165 0.02726 0.00378 0.01178 138 2S 0.00391 -0.00051 0.00973 0.00277 0.00736 139 18 H 1S -0.00190 -0.00167 0.02754 0.08143 0.00962 140 2S -0.00682 -0.00062 0.01033 0.05295 0.00575 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.00000 0.31662 128 3PX 0.00000 0.00000 0.08895 129 3PY 0.00000 0.00000 0.00000 0.08740 130 3PZ 0.10200 0.00000 0.00000 0.00000 0.08364 131 4XX 0.00000 0.00038 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00091 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.08206 0.02945 0.00216 0.00757 0.05194 138 2S 0.05512 -0.00242 0.00260 0.00718 0.05288 139 18 H 1S 0.00595 0.03249 0.05357 0.00702 0.00302 140 2S 0.00400 0.00684 0.05341 0.00608 0.00313 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00003 0.00013 0.00001 0.00000 147 3PX 0.00000 0.00014 0.00000 0.00002 0.00006 148 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 149 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00000 0.00001 0.00000 162 3PX 0.00000 0.00007 0.00002 0.00002 0.00001 163 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00013 0.00123 133 4ZZ -0.00022 -0.00010 0.00156 134 4XY 0.00000 0.00000 0.00000 0.00089 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 138 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 139 18 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 140 2S 0.00547 -0.00158 -0.00261 0.00038 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00199 0.21677 138 2S 0.00044 0.11803 0.17241 139 18 H 1S 0.00010 -0.00052 -0.00875 0.21519 140 2S 0.00003 -0.00805 -0.02613 0.11332 0.15964 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00005 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00014 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.04155 0.50274 143 2PX 0.00000 0.00000 0.61891 144 2PY 0.00000 0.00000 0.00000 0.66749 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 146 3S -0.04121 0.45391 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 150 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 152 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 162 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 163 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01955 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00241 175 2PZ -0.00003 0.00060 0.00094 0.00264 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00080 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00062 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00110 0.00071 -0.00113 -0.00457 146 147 148 149 150 146 3S 0.76070 147 3PX 0.00000 0.23555 148 3PY 0.00000 0.00000 0.27450 149 3PZ 0.00000 0.00000 0.00000 0.33564 150 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 151 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 157 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 158 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 159 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 161 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 162 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 163 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 164 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 165 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01949 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02470 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01726 -0.00005 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00010 0.00115 153 4XY 0.00000 0.00000 0.00154 154 4XZ 0.00000 0.00000 0.00000 0.00055 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 163 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.04155 0.50274 158 2PX 0.00000 0.00000 0.61892 159 2PY 0.00000 0.00000 0.00000 0.66750 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.74389 161 3S -0.04121 0.45391 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 165 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 167 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01955 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00241 175 2PZ -0.00003 0.00060 0.00094 0.00265 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00081 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76068 162 3PX 0.00000 0.23555 163 3PY 0.00000 0.00000 0.27450 164 3PZ 0.00000 0.00000 0.00000 0.33563 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03007 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00420 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00360 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01726 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46073 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06348 0.00000 0.03567 187 2S -0.00075 0.01103 0.03862 0.00000 0.02491 188 23 H 1S -0.00195 0.03454 0.00450 0.00000 0.09810 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02813 0.00000 0.01372 0.00400 187 2S 0.02201 0.01757 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00714 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04312 0.11188 0.15547 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72573 20 2PZ 0.69718 21 3S 0.58679 22 3PX 0.33970 23 3PY 0.24543 24 3PZ 0.24617 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24542 39 3PZ 0.24617 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60695 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48907 71 3PX 0.27373 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75457 86 2PZ 0.64391 87 3S 0.48906 88 3PX 0.27374 89 3PY 0.17607 90 3PZ 0.24779 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31163 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01131 147 3PX 0.48632 148 3PY 0.56110 149 3PZ 0.60067 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90461 159 2PY 0.96625 160 2PZ 1.04402 161 3S 1.01130 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67631 174 2PY 0.53364 175 2PZ 0.77483 176 3S 0.44897 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28846 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863752 0.567557 -0.040453 0.513834 0.366954 -0.050070 2 C 0.567557 4.996762 -0.023077 -0.040451 -0.049076 0.005863 3 C -0.040453 -0.023077 4.996726 0.567574 0.005863 -0.049076 4 C 0.513834 -0.040451 0.567574 4.863720 -0.050069 0.366953 5 H 0.366954 -0.049076 0.005863 -0.050069 0.612031 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366953 -0.007056 0.612034 7 C -0.014282 0.108680 -0.005095 -0.027134 0.000046 0.000247 8 H -0.000241 -0.025391 0.001566 0.001155 -0.000105 0.000012 9 C -0.027139 -0.005099 0.108664 -0.014271 0.000247 0.000047 10 H 0.001155 0.001566 -0.025381 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361729 -0.038390 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030118 -0.035089 0.371244 -0.024797 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037708 0.003489 0.000016 -0.000185 15 H 0.001827 0.002206 -0.034291 -0.005806 -0.000002 -0.000064 16 C -0.024796 0.371234 -0.035092 -0.030117 0.005622 -0.000116 17 H 0.003490 -0.037709 0.001629 0.000899 -0.000185 0.000016 18 H -0.005807 -0.034289 0.002205 0.001828 -0.000064 -0.000002 19 O 0.001625 -0.020445 -0.000063 0.002493 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020437 0.001625 -0.000013 0.000454 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014282 -0.000241 -0.027139 0.001155 0.007059 -0.038390 2 C 0.108680 -0.025391 -0.005099 0.001566 0.000197 0.361728 3 C -0.005095 0.001566 0.108664 -0.025381 0.361729 0.000197 4 C -0.027134 0.001155 -0.014271 -0.000242 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925841 0.363409 0.511387 -0.045552 0.000944 -0.008927 8 H 0.363409 0.566956 -0.045550 -0.000242 -0.000045 0.000007 9 C 0.511387 -0.045550 4.925816 0.363412 -0.008923 0.000945 10 H -0.045552 -0.000242 0.363412 0.566947 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008923 0.000007 0.610155 -0.000003 12 H -0.008927 0.000007 0.000945 -0.000045 -0.000003 0.610154 13 C -0.008676 0.000177 -0.016324 -0.002066 -0.053192 0.005215 14 H 0.000464 -0.000511 -0.005289 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016336 -0.002066 -0.008677 0.000177 0.005215 -0.053191 17 H -0.005288 0.007913 0.000464 -0.000511 -0.000165 -0.001212 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232646 -0.034866 -0.040898 0.002095 -0.000014 0.000694 20 O -0.040899 0.002095 0.232655 -0.034867 0.000694 -0.000014 21 C -0.062515 0.005511 -0.062515 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005053 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030118 0.000899 0.001827 -0.024796 0.003490 -0.005807 2 C -0.035089 0.001629 0.002206 0.371234 -0.037709 -0.034289 3 C 0.371244 -0.037708 -0.034291 -0.035092 0.001629 0.002205 4 C -0.024797 0.003489 -0.005806 -0.030117 0.000899 0.001828 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016336 -0.005288 0.002107 8 H 0.000177 -0.000511 0.000014 -0.002066 0.007913 -0.000275 9 C -0.016324 -0.005289 0.002106 -0.008677 0.000464 0.000388 10 H -0.002066 0.007912 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053192 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001212 -0.000542 13 C 5.075076 0.356910 0.368643 0.329146 -0.028745 -0.035153 14 H 0.356910 0.625246 -0.043450 -0.028744 -0.011487 0.004711 15 H 0.368643 -0.043450 0.601474 -0.035155 0.004711 -0.010679 16 C 0.329146 -0.028744 -0.035155 5.075091 0.356910 0.368642 17 H -0.028745 -0.011487 0.004711 0.356910 0.625245 -0.043448 18 H -0.035153 0.004711 -0.010679 0.368642 -0.043448 0.601469 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001625 0.002495 0.002094 0.000173 -0.000027 2 C -0.020445 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020437 0.001062 -0.000104 0.000223 4 C 0.002493 0.001625 0.002093 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000454 0.000109 0.000002 0.000088 7 C 0.232646 -0.040899 -0.062515 0.005053 0.005086 8 H -0.034866 0.002095 0.005511 0.000722 -0.000316 9 C -0.040898 0.232655 -0.062515 0.005053 0.005086 10 H 0.002095 -0.034867 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198884 -0.046019 0.265672 -0.050474 -0.034079 20 O -0.046019 8.198857 0.265671 -0.050476 -0.034077 21 C 0.265672 0.265671 4.653403 0.344922 0.370048 22 H -0.050474 -0.050476 0.344922 0.685962 -0.067643 23 H -0.034079 -0.034077 0.370048 -0.067643 0.603061 Mulliken charges: 1 1 C -0.101590 2 C -0.147913 3 C -0.147904 4 C -0.101593 5 H 0.123300 6 H 0.123299 7 C 0.078404 8 H 0.160070 9 C 0.078415 10 H 0.160069 11 H 0.124723 12 H 0.124728 13 C -0.278299 14 H 0.127346 15 H 0.149027 16 C -0.278293 17 H 0.127345 18 H 0.149029 19 O -0.478346 20 O -0.478333 21 C 0.207924 22 H 0.126011 23 H 0.152581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021710 2 C -0.023185 3 C -0.023181 4 C 0.021706 7 C 0.238474 9 C 0.238484 13 C -0.001925 16 C -0.001919 19 O -0.478346 20 O -0.478333 21 C 0.486516 Electronic spatial extent (au): = 1485.1775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5572 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= 2.8240 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8575 XY= -0.0001 XZ= 2.8240 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7714 YYY= 0.0000 ZZZ= -0.9022 XYY= -4.0794 XXY= -0.0007 XXZ= 0.4495 XZZ= 11.0203 YZZ= -0.0006 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9101 YYYY= -453.5183 ZZZZ= -374.8195 XXXY= -0.0024 XXXZ= 18.8619 YYYX= 0.0013 YYYZ= -0.0004 ZZZX= 10.3954 ZZZY= 0.0003 XXYY= -281.2248 XXZZ= -255.2292 YYZZ= -134.5006 XXYZ= 0.0000 YYXZ= 1.1861 ZZXY= 0.0000 N-N= 6.491443448484D+02 E-N=-2.463396449210D+03 KE= 4.958692639366D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026234 2 O -19.168143 29.026386 3 O -10.286019 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891284 9 O -10.184984 15.885131 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102110 2.290464 13 O -1.006403 2.783782 14 O -0.830584 1.393774 15 O -0.761098 1.732922 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871423 19 O -0.607848 1.696102 20 O -0.606734 1.505776 21 O -0.585296 1.405904 22 O -0.528808 1.344195 23 O -0.500669 1.235667 24 O -0.494694 0.988524 25 O -0.470844 1.372459 26 O -0.453094 1.129680 27 O -0.451443 1.558063 28 O -0.439882 1.455845 29 O -0.408474 1.373780 30 O -0.397520 1.222880 31 O -0.388483 1.335138 32 O -0.379529 1.738162 33 O -0.362683 1.577416 34 O -0.351210 2.030143 35 O -0.345826 1.372117 36 O -0.328495 2.080078 37 O -0.322521 1.474844 38 O -0.317249 1.376129 39 O -0.274650 1.485712 40 O -0.196484 1.364435 41 O -0.190518 1.731256 42 V -0.004622 1.485921 43 V 0.015431 1.609511 44 V 0.081001 0.915251 45 V 0.109307 1.687700 46 V 0.112674 1.183802 47 V 0.119654 0.934093 48 V 0.130576 1.027772 49 V 0.133832 1.168495 50 V 0.145667 1.769732 51 V 0.154504 1.476331 52 V 0.169647 1.340528 53 V 0.171649 1.166107 54 V 0.175193 1.480543 55 V 0.180018 1.673883 56 V 0.197235 1.280016 57 V 0.202998 1.210221 58 V 0.212512 2.247437 59 V 0.242897 1.377332 60 V 0.243184 1.426404 61 V 0.247893 1.298390 62 V 0.305768 1.659870 63 V 0.317430 1.461578 64 V 0.328667 1.784491 65 V 0.375845 2.420475 66 V 0.435524 1.974850 67 V 0.470781 1.836071 68 V 0.482679 1.849501 69 V 0.487321 1.723722 70 V 0.505736 1.943675 71 V 0.530410 2.088795 72 V 0.534102 2.109036 73 V 0.546823 2.682773 74 V 0.570173 2.010571 75 V 0.573646 2.105201 76 V 0.582495 1.892949 77 V 0.582918 2.333094 78 V 0.605968 2.037503 79 V 0.626451 1.941505 80 V 0.646685 2.544739 81 V 0.651716 2.585729 82 V 0.680281 2.396448 83 V 0.691771 2.207412 84 V 0.725479 2.419987 85 V 0.738151 2.502924 86 V 0.747088 2.102215 87 V 0.763055 2.595434 88 V 0.804861 2.689978 89 V 0.813017 2.493239 90 V 0.824740 2.636306 91 V 0.835674 2.550309 92 V 0.847819 2.543903 93 V 0.849115 2.717504 94 V 0.859123 2.467533 95 V 0.866605 2.758917 96 V 0.882306 2.477184 97 V 0.888053 2.763379 98 V 0.891083 2.716585 99 V 0.897253 2.421006 100 V 0.904020 2.640358 101 V 0.919496 2.645906 102 V 0.950557 2.581724 103 V 0.962273 2.723156 104 V 0.973371 2.502569 105 V 0.985603 2.702068 106 V 1.011347 2.626714 107 V 1.053429 2.444096 108 V 1.076125 2.863404 109 V 1.120414 2.670322 110 V 1.129677 2.448715 111 V 1.140315 2.491351 112 V 1.148112 2.912398 113 V 1.199606 2.731548 114 V 1.202987 2.410047 115 V 1.251521 2.443005 116 V 1.289956 2.614694 117 V 1.314316 3.088153 118 V 1.329326 2.513732 119 V 1.399914 2.550932 120 V 1.415034 2.593776 121 V 1.441394 2.613828 122 V 1.462969 2.614742 123 V 1.486724 2.665712 124 V 1.533134 2.751261 125 V 1.563879 2.815486 126 V 1.584154 2.784700 127 V 1.628993 2.826457 128 V 1.644032 2.794679 129 V 1.679836 2.875053 130 V 1.732436 2.883911 131 V 1.746849 2.873360 132 V 1.759797 3.108719 133 V 1.792167 3.008143 134 V 1.857994 3.081151 135 V 1.870884 3.167639 136 V 1.893823 3.375183 137 V 1.898631 3.265994 138 V 1.944166 3.272828 139 V 1.961287 3.454037 140 V 1.963136 3.439996 141 V 1.988868 3.731228 142 V 2.013172 3.677543 143 V 2.015462 3.676412 144 V 2.023233 3.500473 145 V 2.059269 3.569041 146 V 2.077817 3.498417 147 V 2.098793 3.469682 148 V 2.113558 3.535476 149 V 2.181212 3.674493 150 V 2.183704 3.631516 151 V 2.237847 3.551352 152 V 2.261893 3.625841 153 V 2.278241 3.580987 154 V 2.279624 3.533972 155 V 2.316280 3.724484 156 V 2.318615 3.591503 157 V 2.372396 3.754114 158 V 2.414592 3.847205 159 V 2.448607 3.809405 160 V 2.459889 3.794914 161 V 2.464061 3.874386 162 V 2.482322 3.840145 163 V 2.510885 4.035258 164 V 2.550399 3.953440 165 V 2.590767 4.382816 166 V 2.633653 4.414820 167 V 2.648744 4.252935 168 V 2.674128 4.230535 169 V 2.691907 4.389543 170 V 2.701516 4.314801 171 V 2.754766 4.306864 172 V 2.767576 4.287565 173 V 2.803451 4.638543 174 V 2.888686 4.501861 175 V 2.896756 4.660094 176 V 2.943394 4.756899 177 V 3.132753 4.935490 178 V 3.137583 4.878436 179 V 4.011861 10.923821 180 V 4.124318 10.774141 181 V 4.127729 10.127348 182 V 4.223114 10.317894 183 V 4.288367 10.231843 184 V 4.360762 10.435625 185 V 4.379902 10.329683 186 V 4.448622 10.394588 187 V 4.509002 10.502716 188 V 4.603253 10.567468 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692639366D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RB3LYP|6-31G(d)|C9H12O2|SG3415|31-O ct-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Title Card Required||0, 1|C,-0.7852505284,0.705717421,1.5291662991|C,-1.107809945,1.3663634385 ,0.3580301979|C,-1.1079004596,-1.3664250586,0.3581166786|C,-0.78529004 12,-0.7057200481,1.5292008849|H,-0.3184668916,1.2453500782,2.349316889 1|H,-0.3185393344,-1.2453330522,2.3493835666|C,0.7165817139,0.69168820 66,-0.8711311678|H,0.3886048643,1.346204793,-1.6670415644|C,0.71664385 83,-0.6917107011,-0.8711435462|H,0.3886819602,-1.3462710196,-1.6670217 365|H,-0.970503435,-2.4453724879,0.3056235388|H,-0.9703750364,2.445303 2397,0.3054741803|C,-2.115599997,-0.7788639676,-0.608014275|H,-1.94429 4975,-1.1718105465,-1.6192295151|H,-3.1129180225,-1.1399002427,-0.3213 00318|C,-2.115591517,0.7787975931,-0.6080200771|H,-1.9443601557,1.1717 285132,-1.6192537887|H,-3.11287924,1.1398504374,-0.3212251087|O,1.7804 853611,1.1440652985,-0.0942378962|O,1.780542699,-1.1440197041,-0.09423 20672|C,2.578797498,0.0000406416,0.1736997989|H,3.4675864989,0.0000492 645,-0.4820720288|H,2.8772281248,0.0000579028,1.2257600554||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=8.173e-009|RMSF=1.587e-0 06|Dipole=-0.062364,-0.0000153,-0.4249176|Quadrupole=0.4503831,-1.7112 071,1.260824,0.0000669,2.1260192,0.0000448|PG=C01 [X(C9H12O2)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 20 minutes 24.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 18:23:10 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7852505284,0.705717421,1.5291662991 C,0,-1.107809945,1.3663634385,0.3580301979 C,0,-1.1079004596,-1.3664250586,0.3581166786 C,0,-0.7852900412,-0.7057200481,1.5292008849 H,0,-0.3184668916,1.2453500782,2.3493168891 H,0,-0.3185393344,-1.2453330522,2.3493835666 C,0,0.7165817139,0.6916882066,-0.8711311678 H,0,0.3886048643,1.346204793,-1.6670415644 C,0,0.7166438583,-0.6917107011,-0.8711435462 H,0,0.3886819602,-1.3462710196,-1.6670217365 H,0,-0.970503435,-2.4453724879,0.3056235388 H,0,-0.9703750364,2.4453032397,0.3054741803 C,0,-2.115599997,-0.7788639676,-0.608014275 H,0,-1.944294975,-1.1718105465,-1.6192295151 H,0,-3.1129180225,-1.1399002427,-0.321300318 C,0,-2.115591517,0.7787975931,-0.6080200771 H,0,-1.9443601557,1.1717285132,-1.6192537887 H,0,-3.11287924,1.1398504374,-0.3212251087 O,0,1.7804853611,1.1440652985,-0.0942378962 O,0,1.780542699,-1.1440197041,-0.0942320672 C,0,2.578797498,0.0000406416,0.1736997989 H,0,3.4675864989,0.0000492645,-0.4820720288 H,0,2.8772281248,0.0000579028,1.2257600554 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3834 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5407 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1311 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7621 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3188 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0009 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6681 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.4782 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.1917 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.9484 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 97.3154 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0009 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.6695 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.4813 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.1879 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.9488 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5418 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7618 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1307 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.5805 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.0529 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2651 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.2471 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 116.4615 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 108.9504 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.0477 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.5797 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 102.2657 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.2491 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.9513 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 116.4618 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.1649 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.0583 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8253 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.3235 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.9631 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.1839 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8256 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.1649 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.0577 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.9627 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.1841 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.3239 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8367 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 105.8368 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2917 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8906 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.561 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8896 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5617 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5842 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0255 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.1562 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.2883 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6755 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.4553 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -161.0108 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7553 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7559 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.1726 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.0951 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3803 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.0405 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.2273 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 63.7518 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.156 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.5762 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0517 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -31.5437 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -156.1592 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 89.268 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 69.5237 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.0919 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.6646 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.191 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.5754 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.9973 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.0227 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -99.6794 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.1551 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.4529 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.2848 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 161.0131 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.0958 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.1713 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 57.3789 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2278 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.0393 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -63.7531 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.5757 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.1572 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0504 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 156.1519 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -89.2755 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 31.5361 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.0906 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.6632 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -69.5252 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.5783 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.9942 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.1941 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0007 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5726 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -109.8906 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5757 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0038 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 148.5329 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 109.8934 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -148.5347 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0021 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.8023 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -141.6155 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) 10.7266 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -123.8004 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) -10.7299 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 141.6179 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0044 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.1828 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.1627 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -124.174 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0044 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 115.659 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.1719 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.6497 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0048 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2776 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 102.1649 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -136.1436 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 17.2789 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -102.1643 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 136.1444 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785251 0.705717 1.529166 2 6 0 -1.107810 1.366363 0.358030 3 6 0 -1.107900 -1.366425 0.358117 4 6 0 -0.785290 -0.705720 1.529201 5 1 0 -0.318467 1.245350 2.349317 6 1 0 -0.318539 -1.245333 2.349384 7 6 0 0.716582 0.691688 -0.871131 8 1 0 0.388605 1.346205 -1.667042 9 6 0 0.716644 -0.691711 -0.871144 10 1 0 0.388682 -1.346271 -1.667022 11 1 0 -0.970503 -2.445372 0.305624 12 1 0 -0.970375 2.445303 0.305474 13 6 0 -2.115600 -0.778864 -0.608014 14 1 0 -1.944295 -1.171811 -1.619230 15 1 0 -3.112918 -1.139900 -0.321300 16 6 0 -2.115592 0.778798 -0.608020 17 1 0 -1.944360 1.171729 -1.619254 18 1 0 -3.112879 1.139850 -0.321225 19 8 0 1.780485 1.144065 -0.094238 20 8 0 1.780543 -1.144020 -0.094232 21 6 0 2.578797 0.000041 0.173700 22 1 0 3.467586 0.000049 -0.482072 23 1 0 2.877228 0.000058 1.225760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382772 0.000000 3 C 2.401923 2.732789 0.000000 4 C 1.411437 2.401914 1.382768 0.000000 5 H 1.087077 2.145444 3.377788 2.167300 0.000000 6 H 2.167296 3.377780 2.145437 1.087078 2.490683 7 C 2.831453 2.300963 3.012576 3.157525 3.427704 8 H 3.464665 2.518051 3.701237 3.975474 4.079370 9 C 3.157527 3.012502 2.301148 2.831546 3.898080 10 H 3.975474 3.701177 2.518204 3.464730 4.831929 11 H 3.385372 3.814568 1.088927 2.134909 4.268872 12 H 2.134913 1.088927 3.814572 3.385367 2.458082 13 C 2.922559 2.559469 1.514627 2.518484 4.009107 14 H 3.844593 3.324393 2.155766 3.387203 4.922940 15 H 3.499795 3.280748 2.129088 3.005115 4.542089 16 C 2.518474 1.514632 2.559461 2.922535 3.491872 17 H 3.387219 2.155772 3.324437 3.844610 4.289348 18 H 3.005042 2.129084 3.280680 3.499697 3.866738 19 O 3.067669 2.931930 3.853564 3.555343 3.222859 20 O 3.555312 3.853459 2.932096 3.067758 4.010718 21 C 3.694873 3.935974 3.936112 3.694938 3.831220 22 H 4.757065 4.848385 4.848531 4.757130 4.888940 23 H 3.742160 4.301195 4.301317 3.742224 3.609099 6 7 8 9 10 6 H 0.000000 7 C 3.898108 0.000000 8 H 4.831955 1.081404 0.000000 9 C 3.427812 1.383399 2.212275 0.000000 10 H 4.079444 2.212292 2.692476 1.081402 0.000000 11 H 2.458070 3.751287 4.484935 2.703068 2.635667 12 H 4.268870 2.702848 2.635462 3.751176 4.484842 13 C 3.491879 3.202032 3.450869 2.845775 2.777567 14 H 4.289333 3.333548 3.432945 2.805481 2.339979 15 H 3.866810 4.280432 4.500267 3.894707 3.756961 16 C 4.009082 2.845702 2.777495 3.202060 3.450911 17 H 4.922963 2.805484 2.339968 3.333619 3.433029 18 H 4.541980 3.894614 3.756886 4.280453 4.500322 19 O 4.010787 1.392874 2.109953 2.259516 3.257689 20 O 3.222990 2.259515 3.257674 1.392859 2.109941 21 C 3.831333 2.244526 3.161871 2.244512 3.161869 22 H 4.889056 2.863173 3.563203 2.863144 3.563192 23 H 3.609218 3.089288 4.046438 3.089284 4.046437 11 12 13 14 15 11 H 0.000000 12 H 4.890676 0.000000 13 C 2.218835 3.541364 0.000000 14 H 2.505053 4.211474 1.098321 0.000000 15 H 2.585968 4.223390 1.098724 1.746802 0.000000 16 C 3.541362 2.218836 1.557662 2.203806 2.181346 17 H 4.211528 2.505038 2.203801 2.343539 2.897212 18 H 4.223332 2.585978 2.181348 2.897271 2.279751 19 O 4.540032 3.069238 4.375055 4.643584 5.404947 20 O 3.069472 4.539885 3.946801 4.025022 4.898728 21 C 4.312190 4.311995 4.822358 5.004617 5.825815 22 H 5.128079 5.127865 5.638665 5.652862 6.680447 23 H 4.651002 4.650828 5.375666 5.719644 6.290847 16 17 18 19 20 16 C 0.000000 17 H 1.098321 0.000000 18 H 1.098723 1.746806 0.000000 19 O 3.946746 4.025036 4.898628 0.000000 20 O 4.375050 4.643628 5.404921 2.288085 0.000000 21 C 4.822327 5.004647 5.825745 1.420523 1.420518 22 H 5.638634 5.652891 6.680385 2.074969 2.074953 23 H 5.375633 5.719670 6.290761 2.062521 2.062526 21 22 23 21 C 0.000000 22 H 1.104528 0.000000 23 H 1.093568 1.806990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813681 0.705695 1.466764 2 6 0 -1.102787 1.366388 0.286951 3 6 0 -1.102952 -1.366400 0.286943 4 6 0 -0.813758 -0.705742 1.466750 5 1 0 -0.370395 1.245288 2.299876 6 1 0 -0.370535 -1.245395 2.299856 7 6 0 0.755804 0.691704 -0.889854 8 1 0 0.450611 1.346255 -1.694747 9 6 0 0.755830 -0.691695 -0.889911 10 1 0 0.450617 -1.346220 -1.694816 11 1 0 -0.964146 -2.445350 0.238342 12 1 0 -0.963885 2.445326 0.238361 13 6 0 -2.082754 -0.778780 -0.707435 14 1 0 -1.882771 -1.171698 -1.713383 15 1 0 -3.087831 -1.139798 -0.449211 16 6 0 -2.082704 0.778882 -0.707388 17 1 0 -1.882774 1.171841 -1.713330 18 1 0 -3.087735 1.139952 -0.449058 19 8 0 1.797196 1.144026 -0.083004 20 8 0 1.797193 -1.144059 -0.083073 21 6 0 2.587535 -0.000029 0.207490 22 1 0 3.494614 -0.000023 -0.422741 23 1 0 2.855926 -0.000054 1.267611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534256 0.9990422 0.9274203 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537633748984 1.333570316438 2.771782334138 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537633748984 1.333570316438 2.771782334138 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537633748984 1.333570316438 2.771782334138 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537633748984 1.333570316438 2.771782334138 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.083965889144 2.582099788712 0.542258458609 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.083965889144 2.582099788712 0.542258458609 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.083965889144 2.582099788712 0.542258458609 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.083965889144 2.582099788712 0.542258458609 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084277549570 -2.582122046013 0.542243147870 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084277549570 -2.582122046013 0.542243147870 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084277549570 -2.582122046013 0.542243147870 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084277549570 -2.582122046013 0.542243147870 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537780505253 -1.333659951533 2.771755774539 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.537780505253 -1.333659951533 2.771755774539 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.537780505253 -1.333659951533 2.771755774539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537780505253 -1.333659951533 2.771755774539 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.699945687501 2.353253199898 4.346134988584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.699945687501 2.353253199898 4.346134988584 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700210095070 -2.353455796467 4.346098639375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.700210095070 -2.353455796467 4.346098639375 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428262450130 1.307130697308 -1.681579702525 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.428262450130 1.307130697308 -1.681579702525 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.428262450130 1.307130697308 -1.681579702525 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428262450130 1.307130697308 -1.681579702525 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851531875913 2.544054179406 -3.202608067569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851531875913 2.544054179406 -3.202608067569 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428311640152 -1.307114370903 -1.681687729200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.428311640152 -1.307114370903 -1.681687729200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.428311640152 -1.307114370903 -1.681687729200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428311640152 -1.307114370903 -1.681687729200 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851542414028 -2.543987726398 -3.202737711517 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851542414028 -2.543987726398 -3.202737711517 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.821972516201 -4.621041019487 0.450400769330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.821972516201 -4.621041019487 0.450400769330 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821478498896 4.620996704660 0.450436583493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.821478498896 4.620996704660 0.450436583493 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935833940512 -1.471680481176 -1.336858225152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.935833940512 -1.471680481176 -1.336858225152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.935833940512 -1.471680481176 -1.336858225152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935833940512 -1.471680481176 -1.336858225152 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.557921672280 -2.214187877427 -3.237824200698 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.557921672280 -2.214187877427 -3.237824200698 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.835155742762 -2.153906557500 -0.848885799772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.835155742762 -2.153906557500 -0.848885799772 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935740072121 1.471873273501 -1.336769662228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.935740072121 1.471873273501 -1.336769662228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.935740072121 1.471873273501 -1.336769662228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935740072121 1.471873273501 -1.336769662228 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.557926833689 2.214459127970 -3.237724506596 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.557926833689 2.214459127970 -3.237724506596 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.834973043331 2.154197868511 -0.848596656270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.834973043331 2.154197868511 -0.848596656270 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396207747616 2.161896356056 -0.156854513489 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.396207747616 2.161896356056 -0.156854513489 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.396207747616 2.161896356056 -0.156854513489 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396207747616 2.161896356056 -0.156854513489 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396201845994 -2.161957667015 -0.156985943316 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.396201845994 -2.161957667015 -0.156985943316 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.396201845994 -2.161957667015 -0.156985943316 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396201845994 -2.161957667015 -0.156985943316 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889732862439 -0.000054754170 0.392098473041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.889732862439 -0.000054754170 0.392098473041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.889732862439 -0.000054754170 0.392098473041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889732862439 -0.000054754170 0.392098473041 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.603862850234 -0.000043529571 -0.798865546620 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.603862850234 -0.000043529571 -0.798865546620 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.396918717855 -0.000102918912 2.395437948149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 5.396918717855 -0.000102918912 2.395437948149 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1443448484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 2\Endo\Endo TS better.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.83D-13 1.02D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.39D-16 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85912 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07613 1.12041 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32933 1.39991 1.41503 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56388 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79217 1.85799 1.87088 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02323 2.05927 2.07782 Alpha virt. eigenvalues -- 2.09879 2.11356 2.18121 2.18370 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27824 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55040 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89676 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01186 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00003 0.00006 -0.00004 -0.00009 0.00005 4 2PY -0.00001 0.00001 0.00001 0.00005 0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00086 -0.00045 0.00056 0.00021 -0.00042 7 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 8 3PY -0.00026 0.00013 0.00012 -0.00018 0.00110 9 3PZ -0.00026 0.00020 -0.00013 -0.00010 -0.00054 10 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 15 4YZ 0.00001 -0.00001 0.00000 -0.00004 -0.00001 16 2 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00006 -0.00012 0.00008 -0.00040 0.00093 18 2PX -0.00001 0.00005 0.00004 -0.00006 0.00005 19 2PY 0.00001 0.00001 -0.00004 0.00007 -0.00013 20 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00060 0.00084 -0.00054 0.00143 -0.00418 22 3PX -0.00002 -0.00015 -0.00018 0.00077 -0.00116 23 3PY 0.00027 -0.00033 0.00038 -0.00028 0.00133 24 3PZ 0.00003 -0.00032 -0.00029 -0.00005 -0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 30 4YZ 0.00000 0.00002 0.00002 0.00000 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00005 0.00008 -0.00040 -0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 34 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00102 0.00019 -0.00054 0.00142 0.00418 37 3PX -0.00009 -0.00012 -0.00018 0.00077 0.00117 38 3PY 0.00042 0.00005 -0.00038 0.00027 0.00133 39 3PZ -0.00024 -0.00021 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ -0.00002 -0.00002 -0.00002 0.00000 -0.00001 46 4 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 47 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 48 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 49 2PY -0.00001 0.00000 -0.00001 -0.00005 0.00002 50 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 51 3S -0.00093 0.00027 0.00056 0.00021 0.00042 52 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 53 3PY -0.00028 0.00008 -0.00012 0.00018 0.00110 54 3PZ 0.00033 -0.00004 -0.00013 -0.00010 0.00054 55 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 56 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 57 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 58 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 59 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 60 4YZ 0.00001 0.00000 0.00000 0.00004 -0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 62 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.70261 -0.70179 66 2S -0.00005 0.00029 -0.00037 0.03463 -0.03559 67 2PX -0.00015 0.00021 0.00006 0.00042 -0.00032 68 2PY -0.00004 0.00015 0.00013 0.00028 0.00007 69 2PZ -0.00011 0.00020 0.00003 0.00052 -0.00061 70 3S 0.00102 -0.00182 0.00100 -0.00729 0.01890 71 3PX 0.00085 -0.00074 0.00084 0.00005 -0.00002 72 3PY 0.00025 -0.00063 -0.00051 -0.00055 -0.00447 73 3PZ 0.00076 -0.00070 0.00071 -0.00060 0.00249 74 4XX -0.00006 0.00008 0.00012 -0.00639 0.00611 75 4YY -0.00014 0.00004 -0.00003 -0.00643 0.00589 76 4ZZ -0.00006 0.00002 -0.00006 -0.00635 0.00607 77 4XY -0.00001 0.00008 -0.00004 0.00009 0.00004 78 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 79 4YZ 0.00000 0.00008 0.00001 -0.00008 0.00001 80 8 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 81 2S 0.00009 0.00004 0.00031 0.00163 -0.00088 82 9 C 1S 0.00001 0.00000 -0.00012 0.70145 0.70295 83 2S 0.00024 0.00017 -0.00037 0.03457 0.03565 84 2PX 0.00025 0.00005 0.00006 0.00042 0.00032 85 2PY -0.00013 -0.00008 -0.00013 -0.00028 0.00007 86 2PZ 0.00022 0.00006 0.00003 0.00052 0.00061 87 3S -0.00200 -0.00061 0.00100 -0.00725 -0.01891 88 3PX -0.00113 0.00005 0.00084 0.00005 0.00002 89 3PY 0.00062 0.00028 0.00051 0.00056 -0.00447 90 3PZ -0.00104 0.00002 0.00071 -0.00060 -0.00249 91 4XX 0.00010 0.00002 0.00012 -0.00638 -0.00612 92 4YY 0.00013 -0.00006 -0.00003 -0.00642 -0.00590 93 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 94 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 95 4XZ 0.00007 0.00001 0.00017 0.00020 0.00020 96 4YZ -0.00005 -0.00005 -0.00001 0.00008 0.00001 97 10 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 98 2S -0.00003 0.00009 0.00031 0.00163 0.00089 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 100 2S 0.00007 0.00001 -0.00012 -0.00010 -0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S -0.00004 0.00005 -0.00012 -0.00011 0.00006 103 13 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 104 2S 0.00013 0.00003 -0.00005 -0.00009 -0.00007 105 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 107 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 108 3S -0.00095 -0.00014 0.00003 0.00021 -0.00052 109 3PX -0.00047 -0.00002 0.00022 0.00031 0.00031 110 3PY -0.00012 0.00012 0.00017 -0.00004 -0.00019 111 3PZ -0.00016 -0.00006 0.00006 -0.00029 -0.00052 112 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 113 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00005 114 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 115 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 116 4XZ -0.00003 -0.00001 0.00002 -0.00002 -0.00001 117 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 118 14 H 1S 0.00007 0.00001 -0.00002 -0.00003 -0.00004 119 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 121 2S -0.00010 0.00002 0.00011 0.00031 0.00036 122 16 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 123 2S -0.00008 0.00011 -0.00005 -0.00009 0.00007 124 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 125 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 126 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 127 3S 0.00059 -0.00076 0.00003 0.00021 0.00052 128 3PX 0.00032 -0.00034 0.00022 0.00031 -0.00031 129 3PY -0.00017 -0.00001 -0.00017 0.00004 -0.00019 130 3PZ 0.00008 -0.00016 0.00006 -0.00029 0.00052 131 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 132 4YY -0.00001 0.00002 -0.00003 -0.00005 0.00004 133 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 134 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 135 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 136 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 137 17 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 138 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 139 18 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 140 2S 0.00008 -0.00005 0.00011 0.00031 -0.00036 141 19 O 1S -0.38997 0.91290 -0.00006 -0.00003 0.00013 142 2S -0.01005 0.02371 0.00005 0.00011 0.00031 143 2PX 0.00006 -0.00011 -0.00010 0.00010 -0.00007 144 2PY 0.00037 -0.00080 0.00000 -0.00004 -0.00003 145 2PZ 0.00012 -0.00029 -0.00005 0.00003 -0.00003 146 3S -0.00541 0.01200 0.00094 -0.00008 -0.00324 147 3PX 0.00018 -0.00025 0.00058 -0.00043 0.00052 148 3PY 0.00007 -0.00039 0.00045 0.00072 0.00023 149 3PZ 0.00016 -0.00015 0.00039 0.00015 0.00001 150 4XX 0.00323 -0.00756 -0.00014 -0.00015 0.00034 151 4YY 0.00322 -0.00763 -0.00049 -0.00001 0.00036 152 4ZZ 0.00327 -0.00752 0.00005 -0.00005 0.00033 153 4XY -0.00002 0.00003 0.00025 -0.00004 0.00016 154 4XZ 0.00000 -0.00003 -0.00017 -0.00030 0.00037 155 4YZ 0.00000 -0.00001 0.00004 -0.00014 0.00014 156 20 O 1S 0.91289 0.38999 -0.00006 -0.00003 -0.00013 157 2S 0.02365 0.01019 0.00005 0.00011 -0.00031 158 2PX -0.00012 -0.00004 -0.00010 0.00010 0.00007 159 2PY 0.00081 0.00032 0.00000 0.00004 -0.00003 160 2PZ -0.00029 -0.00012 -0.00005 0.00003 0.00003 161 3S 0.01220 0.00493 0.00094 -0.00008 0.00324 162 3PX -0.00030 -0.00006 0.00058 -0.00043 -0.00052 163 3PY 0.00032 0.00023 -0.00045 -0.00072 0.00023 164 3PZ -0.00022 0.00000 0.00039 0.00015 -0.00001 165 4XX -0.00756 -0.00323 -0.00014 -0.00015 -0.00034 166 4YY -0.00761 -0.00329 -0.00049 -0.00001 -0.00036 167 4ZZ -0.00756 -0.00318 0.00005 -0.00005 -0.00033 168 4XY -0.00003 -0.00001 -0.00025 0.00004 0.00016 169 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 170 4YZ 0.00001 0.00001 -0.00004 0.00014 0.00014 171 21 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 172 2S 0.00014 0.00034 0.04865 -0.00053 0.00000 173 2PX -0.00010 -0.00025 -0.00093 -0.00014 0.00000 174 2PY -0.00041 0.00016 0.00000 0.00000 0.00006 175 2PZ -0.00003 -0.00007 -0.00040 -0.00001 0.00000 176 3S -0.00103 -0.00257 -0.01346 0.00269 0.00000 177 3PX 0.00030 0.00076 0.00021 -0.00125 0.00000 178 3PY 0.00110 -0.00044 0.00000 0.00000 0.00003 179 3PZ 0.00004 0.00010 0.00041 -0.00115 0.00000 180 4XX 0.00005 0.00014 -0.00874 0.00018 0.00000 181 4YY 0.00014 0.00035 -0.00875 0.00004 0.00000 182 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 183 4XY 0.00018 -0.00007 0.00000 0.00000 0.00004 184 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 185 4YZ 0.00005 -0.00002 0.00000 0.00000 0.00006 186 22 H 1S 0.00005 0.00012 -0.00010 -0.00021 0.00000 187 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 188 23 H 1S 0.00006 0.00016 -0.00017 -0.00001 0.00000 189 2S 0.00005 0.00013 0.00248 0.00023 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 1 1 C 1S 0.00171 0.00237 0.01374 0.01259 0.70063 2 2S -0.00016 -0.00012 0.00041 0.00031 0.03484 3 2PX 0.00008 0.00004 0.00012 0.00007 0.00014 4 2PY 0.00005 -0.00007 -0.00012 -0.00008 0.00011 5 2PZ 0.00013 0.00012 -0.00002 0.00014 -0.00024 6 3S 0.00108 0.00156 0.00954 0.00253 -0.00780 7 3PX -0.00017 -0.00023 -0.00202 -0.00030 -0.00012 8 3PY 0.00018 0.00036 -0.00023 0.00050 -0.00069 9 3PZ -0.00065 -0.00122 -0.00514 -0.00108 0.00108 10 4XX -0.00012 -0.00009 -0.00015 -0.00020 -0.00669 11 4YY -0.00005 -0.00011 -0.00026 -0.00018 -0.00674 12 4ZZ -0.00008 -0.00007 -0.00020 -0.00022 -0.00658 13 4XY 0.00003 0.00006 0.00004 0.00002 0.00002 14 4XZ 0.00004 0.00002 -0.00002 -0.00003 0.00010 15 4YZ -0.00004 0.00001 0.00011 0.00015 0.00001 16 2 C 1S 0.10570 0.13943 0.72837 0.65189 -0.01369 17 2S 0.00515 0.00702 0.03791 0.03261 -0.00088 18 2PX 0.00010 -0.00002 0.00015 0.00003 0.00002 19 2PY 0.00007 -0.00006 -0.00053 -0.00010 0.00007 20 2PZ 0.00007 -0.00009 -0.00021 -0.00009 -0.00022 21 3S 0.00061 0.00022 -0.02364 -0.01148 0.00248 22 3PX -0.00118 -0.00127 0.00034 0.00001 0.00029 23 3PY -0.00039 -0.00038 0.00693 0.00078 -0.00054 24 3PZ -0.00131 -0.00139 -0.00020 0.00033 0.00130 25 4XX -0.00118 -0.00141 -0.00625 -0.00602 0.00008 26 4YY -0.00100 -0.00131 -0.00607 -0.00579 0.00013 27 4ZZ -0.00114 -0.00134 -0.00614 -0.00582 -0.00004 28 4XY -0.00003 -0.00001 0.00004 0.00003 0.00000 29 4XZ -0.00006 -0.00009 0.00001 0.00013 -0.00003 30 4YZ -0.00007 -0.00007 -0.00002 -0.00008 0.00003 31 3 C 1S 0.10559 -0.13883 -0.64602 0.73371 -0.01374 32 2S 0.00514 -0.00699 -0.03378 0.03688 -0.00088 33 2PX 0.00010 0.00002 -0.00014 0.00005 0.00002 34 2PY -0.00007 -0.00006 -0.00051 0.00016 -0.00007 35 2PZ 0.00007 0.00009 0.00020 -0.00012 -0.00022 36 3S 0.00062 -0.00022 0.02211 -0.01420 0.00249 37 3PX -0.00119 0.00127 -0.00033 0.00005 0.00029 38 3PY 0.00040 -0.00038 0.00679 -0.00159 0.00054 39 3PZ -0.00131 0.00139 0.00024 0.00030 0.00130 40 4XX -0.00118 0.00141 0.00550 -0.00672 0.00008 41 4YY -0.00100 0.00131 0.00534 -0.00647 0.00013 42 4ZZ -0.00114 0.00134 0.00541 -0.00650 -0.00004 43 4XY 0.00003 -0.00001 0.00003 -0.00003 0.00000 44 4XZ -0.00006 0.00009 0.00000 0.00013 -0.00003 45 4YZ 0.00007 -0.00007 -0.00001 0.00008 -0.00003 46 4 C 1S 0.00171 -0.00236 -0.01216 0.01414 0.70294 47 2S -0.00016 0.00012 -0.00037 0.00036 0.03496 48 2PX 0.00008 -0.00004 -0.00011 0.00009 0.00014 49 2PY -0.00005 -0.00007 -0.00011 0.00010 -0.00011 50 2PZ 0.00013 -0.00012 0.00004 0.00013 -0.00024 51 3S 0.00108 -0.00156 -0.00918 0.00364 -0.00786 52 3PX -0.00017 0.00023 0.00197 -0.00054 -0.00012 53 3PY -0.00018 0.00036 -0.00028 -0.00047 0.00067 54 3PZ -0.00065 0.00122 0.00497 -0.00168 0.00109 55 4XX -0.00012 0.00009 0.00013 -0.00021 -0.00671 56 4YY -0.00005 0.00011 0.00023 -0.00021 -0.00676 57 4ZZ -0.00008 0.00007 0.00017 -0.00024 -0.00660 58 4XY -0.00003 0.00006 0.00004 -0.00002 -0.00002 59 4XZ 0.00004 -0.00002 0.00002 -0.00003 0.00010 60 4YZ 0.00004 0.00001 0.00009 -0.00017 -0.00001 61 5 H 1S -0.00001 -0.00001 0.00005 -0.00008 -0.00030 62 2S 0.00027 0.00029 0.00098 0.00018 0.00137 63 6 H 1S -0.00001 0.00001 -0.00006 -0.00008 -0.00030 64 2S 0.00027 -0.00028 -0.00095 0.00029 0.00137 65 7 C 1S 0.00001 -0.00002 -0.00021 -0.00010 0.00001 66 2S -0.00010 -0.00020 -0.00135 -0.00047 -0.00027 67 2PX 0.00011 0.00009 0.00016 0.00008 0.00007 68 2PY -0.00003 -0.00006 -0.00008 0.00005 0.00017 69 2PZ 0.00003 0.00005 -0.00009 -0.00002 -0.00020 70 3S 0.00045 0.00068 0.00988 0.00187 0.00075 71 3PX -0.00068 -0.00175 -0.00020 -0.00035 0.00033 72 3PY 0.00016 0.00022 -0.00196 0.00072 -0.00043 73 3PZ -0.00043 -0.00128 0.00401 0.00058 0.00097 74 4XX -0.00009 -0.00011 -0.00002 0.00000 -0.00015 75 4YY -0.00007 -0.00013 -0.00026 -0.00013 -0.00014 76 4ZZ -0.00012 -0.00011 -0.00021 -0.00010 -0.00015 77 4XY -0.00004 0.00003 0.00004 -0.00006 0.00003 78 4XZ -0.00006 -0.00007 0.00000 -0.00006 0.00006 79 4YZ -0.00005 -0.00004 -0.00001 0.00008 0.00006 80 8 H 1S -0.00006 -0.00024 -0.00015 -0.00012 0.00007 81 2S -0.00057 -0.00085 0.00057 -0.00026 0.00049 82 9 C 1S 0.00001 0.00002 0.00019 -0.00012 0.00001 83 2S -0.00010 0.00020 0.00129 -0.00063 -0.00027 84 2PX 0.00011 -0.00009 -0.00015 0.00009 0.00007 85 2PY 0.00003 -0.00006 -0.00009 -0.00004 -0.00017 86 2PZ 0.00003 -0.00005 0.00009 -0.00003 -0.00020 87 3S 0.00045 -0.00068 -0.00959 0.00303 0.00077 88 3PX -0.00068 0.00175 0.00016 -0.00037 0.00033 89 3PY -0.00016 0.00022 -0.00203 -0.00049 0.00043 90 3PZ -0.00043 0.00128 -0.00391 0.00105 0.00098 91 4XX -0.00009 0.00011 0.00002 0.00000 -0.00015 92 4YY -0.00007 0.00013 0.00025 -0.00016 -0.00014 93 4ZZ -0.00012 0.00011 0.00020 -0.00012 -0.00016 94 4XY 0.00004 0.00003 0.00004 0.00006 -0.00003 95 4XZ -0.00006 0.00007 0.00000 -0.00006 0.00006 96 4YZ 0.00005 -0.00004 -0.00002 -0.00008 -0.00006 97 10 H 1S -0.00006 0.00024 0.00013 -0.00013 0.00007 98 2S -0.00057 0.00085 -0.00059 -0.00019 0.00049 99 11 H 1S -0.00011 0.00008 0.00016 -0.00010 -0.00003 100 2S 0.00042 -0.00025 -0.00016 0.00167 0.00004 101 12 H 1S -0.00011 -0.00008 -0.00017 -0.00008 -0.00003 102 2S 0.00042 0.00025 0.00036 0.00164 0.00004 103 13 C 1S 0.69459 -0.68794 0.13272 -0.11368 0.00025 104 2S 0.03483 -0.03517 0.00737 -0.00597 -0.00017 105 2PX 0.00009 -0.00014 -0.00013 -0.00005 0.00002 106 2PY -0.00002 -0.00006 -0.00008 0.00001 -0.00004 107 2PZ 0.00002 -0.00002 -0.00003 -0.00008 -0.00010 108 3S -0.00981 0.01798 -0.01261 0.00534 0.00051 109 3PX -0.00048 0.00111 -0.00245 0.00122 0.00003 110 3PY 0.00104 0.00254 -0.00161 -0.00048 -0.00004 111 3PZ -0.00032 0.00046 -0.00306 0.00118 0.00041 112 4XX -0.00631 0.00597 -0.00107 0.00087 -0.00004 113 4YY -0.00662 0.00590 -0.00098 0.00092 -0.00005 114 4ZZ -0.00631 0.00600 -0.00099 0.00082 -0.00004 115 4XY 0.00006 0.00001 -0.00014 0.00013 -0.00001 116 4XZ -0.00008 0.00010 0.00004 -0.00007 0.00006 117 4YZ 0.00004 0.00000 -0.00013 0.00012 -0.00001 118 14 H 1S -0.00009 -0.00026 0.00025 -0.00008 0.00001 119 2S 0.00193 -0.00210 0.00014 -0.00032 0.00023 120 15 H 1S -0.00012 -0.00015 0.00041 -0.00013 -0.00005 121 2S 0.00181 -0.00185 0.00029 -0.00019 -0.00015 122 16 C 1S 0.69357 0.68884 -0.14558 -0.09758 0.00025 123 2S 0.03478 0.03522 -0.00804 -0.00508 -0.00017 124 2PX 0.00009 0.00014 0.00013 -0.00007 0.00002 125 2PY 0.00002 -0.00006 -0.00008 0.00000 0.00004 126 2PZ 0.00002 0.00002 0.00002 -0.00008 -0.00010 127 3S -0.00978 -0.01799 0.01316 0.00382 0.00051 128 3PX -0.00048 -0.00111 0.00258 0.00092 0.00003 129 3PY -0.00104 0.00254 -0.00155 0.00067 0.00004 130 3PZ -0.00032 -0.00046 0.00318 0.00081 0.00041 131 4XX -0.00630 -0.00598 0.00117 0.00074 -0.00004 132 4YY -0.00661 -0.00591 0.00109 0.00080 -0.00005 133 4ZZ -0.00630 -0.00600 0.00108 0.00070 -0.00004 134 4XY -0.00006 0.00001 -0.00015 -0.00012 0.00001 135 4XZ -0.00008 -0.00010 -0.00005 -0.00007 0.00006 136 4YZ -0.00004 0.00000 -0.00014 -0.00010 0.00001 137 17 H 1S -0.00009 0.00026 -0.00026 -0.00005 0.00001 138 2S 0.00193 0.00210 -0.00018 -0.00030 0.00023 139 18 H 1S -0.00012 0.00015 -0.00042 -0.00008 -0.00005 140 2S 0.00181 0.00185 -0.00031 -0.00015 -0.00015 141 19 O 1S -0.00003 -0.00005 0.00011 0.00005 0.00004 142 2S -0.00013 -0.00022 0.00056 0.00023 0.00025 143 2PX 0.00001 0.00001 -0.00006 -0.00002 0.00003 144 2PY 0.00000 0.00000 -0.00002 -0.00002 -0.00003 145 2PZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 146 3S 0.00063 0.00137 -0.00371 -0.00127 -0.00144 147 3PX -0.00021 -0.00035 0.00151 0.00038 0.00017 148 3PY -0.00010 -0.00014 0.00053 0.00015 0.00052 149 3PZ -0.00013 -0.00028 0.00049 0.00029 0.00010 150 4XX -0.00005 -0.00010 0.00012 0.00011 0.00010 151 4YY -0.00008 -0.00015 0.00032 0.00011 0.00000 152 4ZZ -0.00007 -0.00012 0.00036 0.00018 0.00014 153 4XY 0.00004 0.00004 -0.00008 -0.00001 -0.00003 154 4XZ 0.00003 0.00003 -0.00005 -0.00002 -0.00003 155 4YZ 0.00002 0.00003 -0.00002 0.00001 0.00000 156 20 O 1S -0.00003 0.00005 -0.00011 0.00006 0.00004 157 2S -0.00013 0.00022 -0.00053 0.00030 0.00025 158 2PX 0.00001 -0.00001 0.00006 -0.00002 0.00003 159 2PY 0.00000 0.00000 -0.00001 0.00002 0.00003 160 2PZ 0.00000 -0.00001 0.00001 -0.00004 -0.00003 161 3S 0.00063 -0.00137 0.00354 -0.00170 -0.00144 162 3PX -0.00021 0.00035 -0.00145 0.00056 0.00017 163 3PY 0.00011 -0.00014 0.00051 -0.00021 -0.00052 164 3PZ -0.00013 0.00028 -0.00045 0.00035 0.00010 165 4XX -0.00005 0.00010 -0.00011 0.00012 0.00009 166 4YY -0.00008 0.00015 -0.00031 0.00015 0.00000 167 4ZZ -0.00007 0.00012 -0.00033 0.00022 0.00014 168 4XY -0.00004 0.00004 -0.00008 0.00002 0.00003 169 4XZ 0.00003 -0.00003 0.00004 -0.00003 -0.00003 170 4YZ -0.00002 0.00003 -0.00002 -0.00001 0.00000 171 21 C 1S -0.00001 0.00000 0.00000 0.00000 0.00001 172 2S -0.00007 0.00000 0.00000 0.00007 0.00000 173 2PX 0.00001 0.00000 -0.00001 -0.00009 0.00003 174 2PY 0.00000 -0.00002 0.00007 0.00000 0.00000 175 2PZ 0.00004 0.00000 0.00000 0.00004 -0.00011 176 3S 0.00025 0.00000 -0.00001 -0.00014 0.00050 177 3PX -0.00007 0.00000 0.00001 0.00014 -0.00051 178 3PY 0.00000 0.00010 -0.00034 0.00002 0.00000 179 3PZ -0.00023 0.00000 -0.00003 -0.00047 0.00033 180 4XX -0.00001 0.00000 0.00000 0.00006 -0.00002 181 4YY 0.00000 0.00000 0.00000 0.00001 0.00007 182 4ZZ -0.00003 0.00000 0.00000 0.00005 -0.00002 183 4XY 0.00000 -0.00002 -0.00001 0.00000 0.00000 184 4XZ 0.00001 0.00000 0.00000 -0.00001 0.00004 185 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 186 22 H 1S -0.00003 0.00000 0.00000 -0.00006 0.00002 187 2S -0.00007 0.00000 -0.00001 -0.00017 0.00030 188 23 H 1S 0.00001 0.00000 0.00000 0.00004 -0.00008 189 2S 0.00010 0.00000 0.00002 0.00027 -0.00018 11 12 13 14 15 O O O O O Eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 1 1 C 1S 0.70324 -0.00162 -0.00106 -0.09184 0.02764 2 2S 0.03569 0.00206 0.00129 0.17564 -0.05299 3 2PX 0.00008 0.00094 0.00080 -0.01145 0.00581 4 2PY -0.00029 -0.00019 0.00087 -0.02828 0.01095 5 2PZ -0.00030 -0.00123 -0.00064 -0.05056 0.00536 6 3S -0.01695 0.00147 -0.00885 0.10902 -0.03559 7 3PX 0.00026 0.00114 0.00281 0.00083 0.00033 8 3PY 0.00339 -0.00004 0.00000 -0.00133 0.00319 9 3PZ 0.00281 0.00032 0.00615 -0.00076 0.00016 10 4XX -0.00646 0.00009 0.00023 -0.00844 0.00268 11 4YY -0.00608 -0.00009 -0.00037 0.00290 -0.00093 12 4ZZ -0.00632 -0.00015 -0.00023 0.00103 0.00080 13 4XY 0.00004 -0.00003 -0.00002 0.00046 -0.00030 14 4XZ 0.00013 -0.00023 -0.00022 0.00449 -0.00189 15 4YZ -0.00013 -0.00005 -0.00009 -0.00012 -0.00017 16 2 C 1S -0.01340 -0.00220 -0.00284 -0.09083 0.01506 17 2S -0.00064 0.00217 0.00019 0.16945 -0.02976 18 2PX 0.00005 0.00174 0.00174 -0.01464 0.01409 19 2PY 0.00005 -0.00066 0.00046 -0.04658 0.00963 20 2PZ -0.00010 -0.00015 -0.00041 0.01668 -0.01498 21 3S 0.00373 0.00810 0.02416 0.13003 -0.01714 22 3PX 0.00002 0.00079 0.00466 -0.00259 0.00143 23 3PY -0.00115 -0.00311 -0.01141 -0.01294 -0.00027 24 3PZ 0.00114 -0.00202 0.00117 -0.00368 -0.00733 25 4XX 0.00013 0.00013 0.00000 -0.00594 0.00188 26 4YY 0.00002 -0.00037 -0.00083 0.00085 -0.00037 27 4ZZ -0.00013 -0.00034 -0.00064 -0.00009 -0.00054 28 4XY 0.00005 -0.00009 -0.00020 0.00234 -0.00106 29 4XZ -0.00006 0.00003 0.00010 0.00570 -0.00205 30 4YZ 0.00007 0.00001 -0.00014 -0.00227 0.00148 31 3 C 1S 0.01336 -0.00220 0.00284 -0.09083 0.01508 32 2S 0.00064 0.00217 -0.00019 0.16945 -0.02980 33 2PX -0.00005 0.00174 -0.00174 -0.01464 0.01409 34 2PY 0.00005 0.00066 0.00046 0.04658 -0.00964 35 2PZ 0.00010 -0.00015 0.00041 0.01668 -0.01498 36 3S -0.00372 0.00810 -0.02416 0.13002 -0.01717 37 3PX -0.00002 0.00079 -0.00466 -0.00259 0.00143 38 3PY -0.00115 0.00311 -0.01141 0.01294 0.00027 39 3PZ -0.00113 -0.00202 -0.00117 -0.00367 -0.00732 40 4XX -0.00013 0.00013 0.00000 -0.00594 0.00188 41 4YY -0.00002 -0.00037 0.00083 0.00085 -0.00037 42 4ZZ 0.00013 -0.00034 0.00064 -0.00009 -0.00054 43 4XY 0.00005 0.00009 -0.00020 -0.00234 0.00106 44 4XZ 0.00006 0.00003 -0.00010 0.00570 -0.00205 45 4YZ 0.00007 -0.00001 -0.00014 0.00227 -0.00148 46 4 C 1S -0.70093 -0.00162 0.00106 -0.09183 0.02765 47 2S -0.03557 0.00206 -0.00129 0.17564 -0.05301 48 2PX -0.00008 0.00094 -0.00080 -0.01145 0.00581 49 2PY -0.00029 0.00019 0.00087 0.02828 -0.01094 50 2PZ 0.00030 -0.00123 0.00064 -0.05056 0.00537 51 3S 0.01692 0.00147 0.00885 0.10903 -0.03559 52 3PX -0.00026 0.00115 -0.00281 0.00083 0.00033 53 3PY 0.00339 0.00004 0.00000 0.00133 -0.00318 54 3PZ -0.00281 0.00032 -0.00615 -0.00076 0.00016 55 4XX 0.00644 0.00009 -0.00023 -0.00844 0.00268 56 4YY 0.00606 -0.00009 0.00037 0.00290 -0.00093 57 4ZZ 0.00630 -0.00015 0.00023 0.00103 0.00080 58 4XY 0.00004 0.00003 -0.00002 -0.00046 0.00030 59 4XZ -0.00013 -0.00023 0.00022 0.00449 -0.00189 60 4YZ -0.00013 0.00005 -0.00009 0.00012 0.00017 61 5 H 1S -0.00023 0.00030 0.00023 0.03509 -0.01342 62 2S 0.00081 0.00016 -0.00072 0.00135 -0.00330 63 6 H 1S 0.00023 0.00030 -0.00023 0.03509 -0.01342 64 2S -0.00081 0.00016 0.00072 0.00135 -0.00329 65 7 C 1S -0.00004 -0.05689 -0.04430 -0.02681 -0.12477 66 2S -0.00045 0.10584 0.08759 0.05410 0.25048 67 2PX 0.00004 0.06058 0.06093 -0.01602 0.01406 68 2PY -0.00002 -0.00989 0.04420 -0.01434 -0.07148 69 2PZ -0.00021 0.04381 0.04509 0.00181 -0.00958 70 3S 0.00396 0.03633 -0.01198 0.03269 0.17749 71 3PX 0.00118 -0.00348 -0.02172 -0.00391 -0.00558 72 3PY -0.00190 0.00075 0.01849 -0.00248 -0.00957 73 3PZ 0.00246 -0.00644 -0.03019 -0.00113 -0.00913 74 4XX -0.00010 0.00423 0.00654 -0.00158 -0.01042 75 4YY -0.00008 -0.00144 -0.00863 0.00141 0.00622 76 4ZZ -0.00014 -0.00125 0.00163 -0.00085 -0.00708 77 4XY 0.00005 0.00187 0.00594 -0.00004 -0.00010 78 4XZ 0.00010 0.01133 0.01154 -0.00049 0.00503 79 4YZ -0.00003 0.00107 0.00372 -0.00095 -0.00227 80 8 H 1S 0.00014 0.01240 0.01389 0.01617 0.06953 81 2S 0.00108 -0.00543 -0.01045 0.00405 0.01114 82 9 C 1S 0.00004 -0.05690 0.04430 -0.02681 -0.12477 83 2S 0.00045 0.10584 -0.08759 0.05410 0.25048 84 2PX -0.00004 0.06058 -0.06092 -0.01601 0.01406 85 2PY -0.00002 0.00989 0.04421 0.01434 0.07148 86 2PZ 0.00021 0.04381 -0.04509 0.00181 -0.00957 87 3S -0.00396 0.03633 0.01199 0.03268 0.17748 88 3PX -0.00118 -0.00348 0.02172 -0.00391 -0.00558 89 3PY -0.00190 -0.00076 0.01849 0.00248 0.00957 90 3PZ -0.00246 -0.00645 0.03019 -0.00113 -0.00914 91 4XX 0.00010 0.00423 -0.00654 -0.00158 -0.01042 92 4YY 0.00008 -0.00144 0.00863 0.00141 0.00622 93 4ZZ 0.00014 -0.00125 -0.00163 -0.00085 -0.00708 94 4XY 0.00005 -0.00187 0.00594 0.00004 0.00010 95 4XZ -0.00010 0.01133 -0.01154 -0.00049 0.00503 96 4YZ -0.00003 -0.00107 0.00373 0.00095 0.00227 97 10 H 1S -0.00014 0.01240 -0.01389 0.01617 0.06953 98 2S -0.00108 -0.00543 0.01045 0.00404 0.01113 99 11 H 1S 0.00000 0.00048 -0.00093 0.03694 -0.00502 100 2S -0.00002 0.00152 -0.00347 0.00571 -0.00021 101 12 H 1S 0.00000 0.00048 0.00093 0.03694 -0.00501 102 2S 0.00002 0.00152 0.00347 0.00571 -0.00021 103 13 C 1S -0.00018 -0.00040 0.00005 -0.08489 0.01847 104 2S 0.00018 0.00221 -0.00292 0.15996 -0.03377 105 2PX 0.00002 0.00109 -0.00093 0.02348 0.00350 106 2PY -0.00003 0.00046 0.00039 0.01948 -0.00478 107 2PZ 0.00008 0.00003 0.00028 0.02743 -0.00889 108 3S -0.00038 -0.00405 0.01573 0.11480 -0.03571 109 3PX 0.00003 -0.00390 0.00929 0.00065 -0.00035 110 3PY -0.00019 -0.00020 0.00659 0.00433 0.00036 111 3PZ -0.00036 -0.00046 0.00061 0.00303 -0.00252 112 4XX 0.00003 0.00020 -0.00022 -0.00109 0.00101 113 4YY 0.00004 0.00035 -0.00009 0.00166 -0.00025 114 4ZZ 0.00003 0.00026 -0.00026 -0.00009 0.00003 115 4XY 0.00000 0.00015 0.00021 -0.00007 0.00015 116 4XZ -0.00004 -0.00011 0.00020 0.00254 -0.00072 117 4YZ -0.00005 -0.00007 0.00013 -0.00008 -0.00002 118 14 H 1S 0.00000 0.00076 -0.00135 0.03970 -0.00617 119 2S -0.00023 0.00037 -0.00023 0.00578 0.00201 120 15 H 1S 0.00006 0.00003 0.00006 0.04104 -0.01213 121 2S 0.00009 -0.00141 0.00301 0.00393 -0.00229 122 16 C 1S 0.00018 -0.00040 -0.00005 -0.08489 0.01846 123 2S -0.00018 0.00221 0.00292 0.15996 -0.03376 124 2PX -0.00002 0.00109 0.00093 0.02348 0.00351 125 2PY -0.00003 -0.00046 0.00039 -0.01948 0.00479 126 2PZ -0.00008 0.00003 -0.00028 0.02743 -0.00888 127 3S 0.00038 -0.00405 -0.01573 0.11480 -0.03570 128 3PX -0.00003 -0.00390 -0.00929 0.00065 -0.00035 129 3PY -0.00019 0.00020 0.00659 -0.00433 -0.00036 130 3PZ 0.00036 -0.00046 -0.00061 0.00303 -0.00252 131 4XX -0.00003 0.00020 0.00022 -0.00109 0.00101 132 4YY -0.00004 0.00035 0.00009 0.00166 -0.00025 133 4ZZ -0.00003 0.00026 0.00026 -0.00009 0.00003 134 4XY 0.00000 -0.00015 0.00021 0.00007 -0.00015 135 4XZ 0.00004 -0.00011 -0.00020 0.00254 -0.00072 136 4YZ -0.00005 0.00007 0.00013 0.00008 0.00002 137 17 H 1S 0.00000 0.00076 0.00135 0.03970 -0.00617 138 2S 0.00024 0.00037 0.00023 0.00578 0.00201 139 18 H 1S -0.00006 0.00003 -0.00006 0.04104 -0.01213 140 2S -0.00009 -0.00141 -0.00301 0.00393 -0.00229 141 19 O 1S 0.00001 -0.13069 -0.15225 0.00875 0.01667 142 2S 0.00011 0.28291 0.33390 -0.02046 -0.03953 143 2PX 0.00005 -0.01174 -0.01916 -0.02293 -0.13341 144 2PY 0.00003 -0.08697 -0.06064 0.00894 0.03455 145 2PZ -0.00005 -0.02446 -0.03107 -0.00870 -0.08494 146 3S -0.00135 0.28635 0.35993 -0.02062 -0.04326 147 3PX 0.00044 -0.00341 -0.01863 -0.01058 -0.06054 148 3PY 0.00022 -0.05251 -0.03654 0.00389 0.01469 149 3PZ 0.00039 -0.01121 -0.02088 -0.00436 -0.03986 150 4XX -0.00007 -0.00064 0.00054 0.00086 0.00156 151 4YY -0.00001 0.00724 -0.00070 -0.00121 -0.00572 152 4ZZ -0.00001 -0.00547 -0.00450 0.00058 0.00332 153 4XY -0.00003 -0.00207 0.00029 0.00232 0.01288 154 4XZ -0.00001 0.00670 0.00750 0.00055 0.00490 155 4YZ -0.00004 0.00203 0.00255 0.00086 0.00751 156 20 O 1S -0.00001 -0.13070 0.15224 0.00875 0.01667 157 2S -0.00011 0.28293 -0.33388 -0.02045 -0.03953 158 2PX -0.00005 -0.01174 0.01916 -0.02293 -0.13341 159 2PY 0.00003 0.08698 -0.06064 -0.00894 -0.03454 160 2PZ 0.00005 -0.02446 0.03106 -0.00870 -0.08495 161 3S 0.00135 0.28637 -0.35990 -0.02061 -0.04326 162 3PX -0.00044 -0.00341 0.01863 -0.01059 -0.06054 163 3PY 0.00022 0.05252 -0.03653 -0.00389 -0.01469 164 3PZ -0.00039 -0.01121 0.02087 -0.00436 -0.03986 165 4XX 0.00007 -0.00064 -0.00054 0.00086 0.00156 166 4YY 0.00001 0.00724 0.00070 -0.00121 -0.00572 167 4ZZ 0.00001 -0.00547 0.00450 0.00058 0.00332 168 4XY -0.00003 0.00207 0.00030 -0.00232 -0.01288 169 4XZ 0.00001 0.00670 -0.00750 0.00055 0.00489 170 4YZ -0.00004 -0.00203 0.00255 -0.00086 -0.00752 171 21 C 1S 0.00000 -0.08379 0.00000 0.01970 0.11339 172 2S 0.00000 0.16131 0.00001 -0.04074 -0.23762 173 2PX 0.00000 -0.07990 0.00000 0.00552 -0.00194 174 2PY 0.00001 0.00000 0.12924 0.00000 0.00000 175 2PZ 0.00000 -0.03330 0.00000 0.00181 -0.01809 176 3S 0.00000 0.02817 0.00000 -0.02453 -0.16898 177 3PX 0.00000 0.01394 0.00000 -0.00166 -0.01305 178 3PY -0.00014 0.00000 0.00704 0.00000 0.00000 179 3PZ 0.00000 0.00247 0.00000 0.00090 -0.00529 180 4XX 0.00000 0.00385 0.00000 0.00089 0.00638 181 4YY 0.00000 0.00729 0.00000 -0.00134 -0.00340 182 4ZZ 0.00000 -0.00723 0.00000 0.00095 0.00332 183 4XY 0.00001 0.00000 -0.02358 0.00000 0.00000 184 4XZ 0.00000 0.00742 0.00000 -0.00020 0.00307 185 4YZ -0.00003 0.00000 -0.00927 0.00000 0.00000 186 22 H 1S 0.00000 0.02520 0.00000 -0.00996 -0.06750 187 2S 0.00000 -0.00134 0.00000 -0.00091 -0.01200 188 23 H 1S 0.00000 0.02480 0.00000 -0.01054 -0.07837 189 2S 0.00000 0.00199 0.00000 -0.00171 -0.01785 16 17 18 19 20 O O O O O Eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 1 1 C 1S 0.10624 0.06309 0.00400 -0.04850 0.06551 2 2S -0.20696 -0.12602 -0.00653 0.09856 -0.13413 3 2PX -0.01158 0.01280 0.00191 -0.00079 -0.01190 4 2PY 0.05074 -0.07623 0.00059 0.06216 -0.08464 5 2PZ 0.00458 0.05688 -0.00505 -0.01325 0.01741 6 3S -0.14962 -0.07284 -0.00993 0.07484 -0.09823 7 3PX -0.00587 -0.00393 0.00029 0.00551 -0.00891 8 3PY 0.00539 -0.02419 0.00029 0.01619 -0.03213 9 3PZ -0.00675 -0.00813 0.00103 0.01110 -0.01446 10 4XX 0.00960 0.00421 0.00026 -0.00311 0.00407 11 4YY -0.00497 0.00622 0.00001 -0.00452 0.00599 12 4ZZ 0.00307 -0.00540 0.00065 0.00167 -0.00266 13 4XY -0.00112 0.00055 -0.00029 0.00066 -0.00208 14 4XZ -0.00307 -0.00449 -0.00056 0.00307 -0.00270 15 4YZ -0.00148 0.00491 0.00012 -0.00013 0.00035 16 2 C 1S 0.01112 0.12383 -0.00143 -0.02140 0.01664 17 2S -0.02089 -0.24000 0.00195 0.04444 -0.03366 18 2PX -0.05209 0.01856 0.00996 0.01760 -0.08368 19 2PY 0.01251 0.00644 -0.00241 -0.00631 0.00168 20 2PZ -0.09373 -0.01781 -0.00586 0.08398 -0.12404 21 3S -0.02239 -0.20502 0.00935 0.04143 -0.03927 22 3PX -0.00829 0.00453 0.00047 0.00303 -0.02182 23 3PY 0.00893 0.00113 -0.00471 0.00028 0.00144 24 3PZ -0.01618 0.00331 -0.00343 0.02822 -0.02686 25 4XX 0.00488 0.00730 -0.00114 -0.00468 0.00497 26 4YY -0.00068 0.00066 0.00007 0.00062 -0.00077 27 4ZZ -0.00140 0.00084 -0.00008 0.00135 -0.00140 28 4XY 0.00412 -0.00285 -0.00111 -0.00090 0.00273 29 4XZ 0.00257 -0.00642 -0.00095 0.00056 0.00399 30 4YZ 0.00795 0.00210 0.00051 -0.00335 0.00517 31 3 C 1S 0.01110 -0.12383 -0.00143 0.02142 -0.01663 32 2S -0.02087 0.24000 0.00195 -0.04448 0.03364 33 2PX -0.05209 -0.01855 0.00996 -0.01761 0.08367 34 2PY -0.01250 0.00644 0.00240 -0.00629 0.00168 35 2PZ -0.09373 0.01781 -0.00585 -0.08398 0.12405 36 3S -0.02237 0.20502 0.00935 -0.04147 0.03925 37 3PX -0.00829 -0.00453 0.00047 -0.00303 0.02181 38 3PY -0.00893 0.00114 0.00471 0.00029 0.00144 39 3PZ -0.01618 -0.00331 -0.00342 -0.02821 0.02686 40 4XX 0.00488 -0.00730 -0.00114 0.00468 -0.00496 41 4YY -0.00068 -0.00066 0.00007 -0.00062 0.00076 42 4ZZ -0.00140 -0.00084 -0.00008 -0.00135 0.00140 43 4XY -0.00412 -0.00285 0.00111 -0.00090 0.00273 44 4XZ 0.00257 0.00642 -0.00095 -0.00056 -0.00399 45 4YZ -0.00795 0.00210 -0.00051 -0.00335 0.00517 46 4 C 1S 0.10624 -0.06310 0.00400 0.04849 -0.06552 47 2S -0.20695 0.12604 -0.00652 -0.09853 0.13414 48 2PX -0.01158 -0.01280 0.00191 0.00081 0.01189 49 2PY -0.05074 -0.07623 -0.00060 0.06218 -0.08463 50 2PZ 0.00457 -0.05688 -0.00505 0.01327 -0.01740 51 3S -0.14962 0.07285 -0.00992 -0.07482 0.09824 52 3PX -0.00587 0.00393 0.00029 -0.00551 0.00890 53 3PY -0.00539 -0.02419 -0.00029 0.01620 -0.03213 54 3PZ -0.00675 0.00813 0.00102 -0.01110 0.01447 55 4XX 0.00960 -0.00422 0.00026 0.00311 -0.00407 56 4YY -0.00497 -0.00622 0.00001 0.00453 -0.00598 57 4ZZ 0.00307 0.00540 0.00065 -0.00167 0.00266 58 4XY 0.00112 0.00055 0.00029 0.00066 -0.00208 59 4XZ -0.00307 0.00449 -0.00056 -0.00307 0.00270 60 4YZ 0.00148 0.00491 -0.00012 -0.00014 0.00035 61 5 H 1S -0.06029 -0.03698 -0.00391 0.04632 -0.06520 62 2S -0.01165 -0.00208 -0.00250 0.01544 -0.01999 63 6 H 1S -0.06029 0.03698 -0.00390 -0.04631 0.06521 64 2S -0.01165 0.00209 -0.00250 -0.01544 0.01999 65 7 C 1S 0.00173 0.01290 -0.06744 0.08886 0.04450 66 2S -0.00363 -0.02430 0.13627 -0.18363 -0.09027 67 2PX -0.00412 0.01292 -0.08223 -0.01905 -0.01223 68 2PY 0.00113 -0.01632 -0.14873 -0.12287 -0.06109 69 2PZ -0.00958 -0.00039 -0.09435 0.01956 -0.00106 70 3S -0.00389 -0.03255 0.12088 -0.17245 -0.10089 71 3PX -0.00273 0.00415 -0.02111 0.01074 -0.00591 72 3PY -0.00055 0.00231 -0.02742 -0.02809 -0.01116 73 3PZ -0.00227 -0.00541 -0.02662 0.01790 -0.00352 74 4XX 0.00085 0.00050 -0.01165 0.00358 0.00221 75 4YY -0.00005 0.00106 0.00676 0.00672 0.00336 76 4ZZ -0.00072 0.00001 -0.00618 -0.00038 -0.00093 77 4XY -0.00031 0.00114 -0.00834 -0.00292 -0.00202 78 4XZ 0.00024 0.00031 -0.00654 -0.00769 -0.00379 79 4YZ -0.00009 0.00037 -0.00738 0.00401 0.00078 80 8 H 1S 0.00349 -0.01587 0.05608 -0.11166 -0.04900 81 2S 0.00438 -0.00904 0.01647 -0.04739 -0.01824 82 9 C 1S 0.00173 -0.01292 -0.06743 -0.08887 -0.04450 83 2S -0.00363 0.02433 0.13624 0.18365 0.09028 84 2PX -0.00413 -0.01291 -0.08224 0.01904 0.01223 85 2PY -0.00113 -0.01631 0.14875 -0.12285 -0.06108 86 2PZ -0.00958 0.00039 -0.09434 -0.01958 0.00105 87 3S -0.00388 0.03257 0.12086 0.17246 0.10089 88 3PX -0.00273 -0.00415 -0.02111 -0.01074 0.00591 89 3PY 0.00055 0.00231 0.02742 -0.02808 -0.01116 90 3PZ -0.00227 0.00541 -0.02662 -0.01791 0.00352 91 4XX 0.00085 -0.00051 -0.01165 -0.00359 -0.00221 92 4YY -0.00005 -0.00106 0.00676 -0.00672 -0.00336 93 4ZZ -0.00072 -0.00001 -0.00618 0.00038 0.00093 94 4XY 0.00031 0.00114 0.00834 -0.00292 -0.00201 95 4XZ 0.00024 -0.00031 -0.00654 0.00769 0.00379 96 4YZ 0.00009 0.00037 0.00738 0.00401 0.00078 97 10 H 1S 0.00349 0.01587 0.05607 0.11166 0.04900 98 2S 0.00438 0.00904 0.01647 0.04739 0.01824 99 11 H 1S -0.00368 0.07761 0.00070 -0.01221 0.01479 100 2S -0.00328 0.01835 -0.00130 -0.00154 0.00672 101 12 H 1S -0.00368 -0.07761 0.00070 0.01219 -0.01480 102 2S -0.00328 -0.01834 -0.00130 0.00153 -0.00673 103 13 C 1S -0.11055 -0.06889 0.01226 -0.03328 0.09305 104 2S 0.21313 0.13378 -0.02382 0.06869 -0.18817 105 2PX -0.01340 0.02894 0.01597 -0.00116 0.01619 106 2PY 0.03717 -0.06703 -0.00486 -0.03400 0.09442 107 2PZ -0.01862 0.03268 -0.00231 -0.01852 0.01664 108 3S 0.18638 0.10957 -0.02840 0.05863 -0.18506 109 3PX -0.00303 0.00106 0.00733 -0.00236 0.00800 110 3PY 0.00610 -0.01619 0.00043 -0.01291 0.03922 111 3PZ -0.00680 0.00447 -0.00204 -0.00840 0.01285 112 4XX -0.00239 0.00240 0.00072 0.00102 -0.00229 113 4YY 0.00371 -0.00769 -0.00059 -0.00374 0.01033 114 4ZZ -0.00301 0.00347 0.00014 0.00022 -0.00214 115 4XY 0.00093 -0.00241 -0.00011 0.00031 -0.00186 116 4XZ -0.00305 0.00336 0.00019 -0.00216 0.00333 117 4YZ 0.00125 -0.00256 -0.00009 0.00180 -0.00215 118 14 H 1S 0.07127 0.04460 -0.00442 0.04056 -0.09033 119 2S 0.01671 0.01068 0.00244 0.01912 -0.03186 120 15 H 1S 0.06862 0.04510 -0.01416 0.02883 -0.08872 121 2S 0.01635 0.00859 -0.00340 0.01106 -0.03292 122 16 C 1S -0.11054 0.06890 0.01226 0.03328 -0.09306 123 2S 0.21311 -0.13380 -0.02383 -0.06867 0.18818 124 2PX -0.01341 -0.02895 0.01597 0.00114 -0.01619 125 2PY -0.03718 -0.06702 0.00485 -0.03402 0.09441 126 2PZ -0.01863 -0.03268 -0.00232 0.01851 -0.01664 127 3S 0.18637 -0.10959 -0.02841 -0.05861 0.18507 128 3PX -0.00303 -0.00106 0.00733 0.00235 -0.00800 129 3PY -0.00610 -0.01619 -0.00043 -0.01292 0.03921 130 3PZ -0.00681 -0.00447 -0.00204 0.00840 -0.01285 131 4XX -0.00239 -0.00240 0.00072 -0.00102 0.00229 132 4YY 0.00372 0.00769 -0.00059 0.00374 -0.01033 133 4ZZ -0.00301 -0.00347 0.00014 -0.00023 0.00214 134 4XY -0.00093 -0.00241 0.00011 0.00031 -0.00186 135 4XZ -0.00305 -0.00336 0.00019 0.00215 -0.00334 136 4YZ -0.00125 -0.00256 0.00009 0.00180 -0.00215 137 17 H 1S 0.07127 -0.04460 -0.00442 -0.04055 0.09033 138 2S 0.01671 -0.01068 0.00244 -0.01912 0.03186 139 18 H 1S 0.06861 -0.04510 -0.01416 -0.02882 0.08872 140 2S 0.01635 -0.00859 -0.00340 -0.01106 0.03293 141 19 O 1S -0.00040 -0.00740 0.06977 -0.02371 -0.01376 142 2S 0.00086 0.01624 -0.16286 0.05602 0.03044 143 2PX 0.01219 0.01776 0.10119 0.18316 0.10628 144 2PY -0.00340 -0.00706 -0.08531 -0.05088 -0.02929 145 2PZ 0.00148 0.00513 0.04049 0.12336 0.06131 146 3S 0.00177 0.02375 -0.21440 0.06879 0.04989 147 3PX 0.00513 0.00621 0.04071 0.08577 0.04682 148 3PY -0.00171 -0.00426 -0.04646 -0.02030 -0.01401 149 3PZ -0.00045 0.00186 0.01496 0.06019 0.02601 150 4XX -0.00036 -0.00108 0.00066 -0.00274 -0.00226 151 4YY 0.00037 0.00002 0.00964 0.00355 0.00124 152 4ZZ -0.00016 -0.00088 -0.00013 -0.00464 -0.00290 153 4XY -0.00100 -0.00056 -0.00459 -0.00760 -0.00412 154 4XZ 0.00018 -0.00028 0.00005 -0.00575 -0.00241 155 4YZ -0.00006 -0.00012 0.00057 -0.00443 -0.00204 156 20 O 1S -0.00040 0.00740 0.06976 0.02372 0.01376 157 2S 0.00086 -0.01624 -0.16285 -0.05605 -0.03045 158 2PX 0.01218 -0.01778 0.10121 -0.18315 -0.10628 159 2PY 0.00340 -0.00707 0.08531 -0.05086 -0.02928 160 2PZ 0.00148 -0.00515 0.04051 -0.12336 -0.06132 161 3S 0.00176 -0.02375 -0.21439 -0.06882 -0.04989 162 3PX 0.00513 -0.00622 0.04072 -0.08577 -0.04682 163 3PY 0.00170 -0.00426 0.04646 -0.02029 -0.01400 164 3PZ -0.00045 -0.00187 0.01497 -0.06019 -0.02602 165 4XX -0.00036 0.00108 0.00066 0.00274 0.00226 166 4YY 0.00037 -0.00002 0.00964 -0.00355 -0.00124 167 4ZZ -0.00016 0.00088 -0.00013 0.00464 0.00290 168 4XY 0.00100 -0.00056 0.00459 -0.00759 -0.00412 169 4XZ 0.00018 0.00028 0.00005 0.00575 0.00241 170 4YZ 0.00006 -0.00012 -0.00057 -0.00443 -0.00204 171 21 C 1S -0.00900 0.00001 -0.12549 -0.00001 0.00000 172 2S 0.01867 -0.00002 0.26473 0.00002 0.00001 173 2PX 0.00190 0.00000 0.08972 0.00001 0.00000 174 2PY 0.00000 0.02033 -0.00001 0.19101 0.10793 175 2PZ -0.00114 0.00000 0.02932 0.00001 0.00000 176 3S 0.01546 -0.00001 0.24903 0.00002 0.00001 177 3PX 0.00179 0.00000 0.03687 0.00000 0.00000 178 3PY 0.00000 0.00352 0.00000 0.05004 0.02920 179 3PZ -0.00125 0.00000 0.00545 0.00000 0.00000 180 4XX -0.00069 0.00000 -0.00319 0.00000 0.00000 181 4YY 0.00018 0.00000 -0.01318 0.00000 0.00000 182 4ZZ -0.00018 0.00000 0.00619 0.00000 0.00000 183 4XY 0.00000 -0.00231 0.00000 -0.01684 -0.00935 184 4XZ 0.00006 0.00000 -0.00308 0.00000 0.00000 185 4YZ 0.00000 -0.00097 0.00000 -0.00346 -0.00232 186 22 H 1S 0.00636 -0.00001 0.11737 0.00001 0.00000 187 2S 0.00074 0.00000 0.03372 0.00000 0.00000 188 23 H 1S 0.00563 -0.00001 0.11789 0.00001 0.00000 189 2S 0.00069 0.00000 0.03918 0.00000 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 1 1 C 1S 0.05845 -0.01090 0.00235 0.00660 -0.06596 2 2S -0.11866 0.02267 -0.00933 -0.01362 0.13624 3 2PX -0.03662 0.02237 0.04198 -0.07603 0.03238 4 2PY 0.13440 -0.00830 0.00189 -0.11882 0.07722 5 2PZ -0.11860 0.05576 0.02878 -0.16566 0.08021 6 3S -0.10308 0.02504 0.00651 -0.02696 0.13748 7 3PX -0.01229 0.00563 0.02136 -0.02401 0.01681 8 3PY 0.03056 -0.00052 -0.00086 -0.03598 0.02319 9 3PZ -0.03833 0.01641 0.00091 -0.05351 0.04403 10 4XX 0.00366 -0.00084 0.00057 -0.00135 -0.00217 11 4YY -0.00402 0.00138 -0.00071 -0.00242 -0.00884 12 4ZZ 0.00655 -0.00074 0.00002 -0.00106 0.00152 13 4XY -0.00205 0.00071 -0.00017 -0.00033 0.00428 14 4XZ -0.00165 0.00084 -0.00177 -0.00235 0.00539 15 4YZ -0.00623 0.00036 0.00056 0.00215 0.01050 16 2 C 1S -0.10191 0.01258 0.00927 0.00853 0.05985 17 2S 0.20613 -0.02571 -0.01813 -0.01988 -0.12489 18 2PX 0.00490 0.01668 0.03679 -0.02442 -0.01423 19 2PY 0.07417 0.02937 0.01535 -0.20213 -0.11460 20 2PZ -0.00522 -0.01584 -0.02813 0.00684 0.07699 21 3S 0.19023 -0.02821 -0.02649 -0.02166 -0.13288 22 3PX 0.00391 0.01203 0.01483 -0.00524 -0.00405 23 3PY 0.03168 0.01518 0.01011 -0.08185 -0.04979 24 3PZ -0.01128 -0.00518 -0.00890 -0.00107 0.04249 25 4XX -0.00824 0.00105 0.00208 0.00014 0.00658 26 4YY 0.00398 -0.00035 0.00028 -0.00246 -0.01070 27 4ZZ -0.00814 0.00227 0.00144 -0.00172 0.01136 28 4XY 0.00177 -0.00014 -0.00179 0.00068 -0.00208 29 4XZ -0.00022 -0.00117 -0.00056 -0.00175 0.00372 30 4YZ 0.00058 0.00018 0.00157 -0.00197 -0.00131 31 3 C 1S -0.10190 0.01259 0.00927 0.00853 -0.05985 32 2S 0.20613 -0.02572 -0.01814 -0.01988 0.12489 33 2PX 0.00489 0.01667 0.03679 -0.02441 0.01421 34 2PY -0.07417 -0.02936 -0.01535 0.20213 -0.11461 35 2PZ -0.00523 -0.01583 -0.02812 0.00684 -0.07698 36 3S 0.19023 -0.02821 -0.02649 -0.02166 0.13288 37 3PX 0.00390 0.01203 0.01483 -0.00523 0.00404 38 3PY -0.03168 -0.01517 -0.01011 0.08184 -0.04979 39 3PZ -0.01128 -0.00517 -0.00890 -0.00107 -0.04248 40 4XX -0.00824 0.00105 0.00208 0.00014 -0.00658 41 4YY 0.00398 -0.00035 0.00028 -0.00246 0.01070 42 4ZZ -0.00814 0.00227 0.00144 -0.00172 -0.01136 43 4XY -0.00177 0.00014 0.00179 -0.00068 -0.00208 44 4XZ -0.00022 -0.00117 -0.00056 -0.00175 -0.00372 45 4YZ -0.00058 -0.00018 -0.00157 0.00197 -0.00131 46 4 C 1S 0.05845 -0.01090 0.00234 0.00660 0.06596 47 2S -0.11866 0.02268 -0.00931 -0.01362 -0.13624 48 2PX -0.03663 0.02237 0.04198 -0.07602 -0.03237 49 2PY -0.13439 0.00829 -0.00190 0.11883 0.07721 50 2PZ -0.11861 0.05576 0.02879 -0.16566 -0.08020 51 3S -0.10307 0.02504 0.00652 -0.02696 -0.13748 52 3PX -0.01229 0.00563 0.02136 -0.02401 -0.01681 53 3PY -0.03056 0.00052 0.00086 0.03599 0.02319 54 3PZ -0.03833 0.01641 0.00092 -0.05351 -0.04403 55 4XX 0.00366 -0.00084 0.00057 -0.00135 0.00217 56 4YY -0.00402 0.00138 -0.00071 -0.00242 0.00884 57 4ZZ 0.00655 -0.00074 0.00002 -0.00106 -0.00152 58 4XY 0.00205 -0.00071 0.00017 0.00033 0.00428 59 4XZ -0.00165 0.00084 -0.00177 -0.00235 -0.00539 60 4YZ 0.00623 -0.00037 -0.00056 -0.00215 0.01050 61 5 H 1S -0.06479 0.03301 0.01755 -0.11824 0.12807 62 2S -0.02650 0.02056 0.01785 -0.07923 0.07733 63 6 H 1S -0.06479 0.03302 0.01756 -0.11824 -0.12807 64 2S -0.02650 0.02056 0.01785 -0.07923 -0.07733 65 7 C 1S 0.00882 -0.00678 -0.00869 -0.00119 0.00726 66 2S -0.01988 0.01227 0.01790 0.00210 -0.01256 67 2PX -0.02566 -0.05775 -0.10461 -0.03583 0.06159 68 2PY 0.04657 0.21742 -0.01420 0.03979 -0.01433 69 2PZ 0.00648 -0.13483 0.04025 -0.00951 0.05796 70 3S -0.00695 0.03719 0.02142 0.00965 -0.02717 71 3PX -0.00770 -0.01421 -0.04871 -0.01172 0.01897 72 3PY 0.01443 0.06585 -0.00112 0.01151 -0.00622 73 3PZ 0.00647 -0.04205 0.02315 -0.00170 0.00901 74 4XX 0.00114 -0.00186 -0.01051 -0.00124 0.00206 75 4YY -0.00083 0.00059 0.00177 -0.00001 -0.00143 76 4ZZ 0.00139 0.00465 0.00661 0.00176 -0.00026 77 4XY 0.00099 0.00714 0.00139 0.00409 0.00666 78 4XZ -0.00105 -0.00106 0.00002 -0.00121 0.00358 79 4YZ 0.00077 0.00165 -0.00161 -0.00003 0.00633 80 8 H 1S 0.00732 0.12868 0.00788 0.01869 -0.05127 81 2S 0.00509 0.08380 0.00862 0.00894 -0.04019 82 9 C 1S 0.00880 -0.00677 -0.00869 -0.00118 -0.00727 83 2S -0.01983 0.01227 0.01790 0.00210 0.01257 84 2PX -0.02565 -0.05775 -0.10461 -0.03584 -0.06159 85 2PY -0.04660 -0.21742 0.01419 -0.03979 -0.01432 86 2PZ 0.00647 -0.13484 0.04025 -0.00951 -0.05798 87 3S -0.00691 0.03720 0.02141 0.00964 0.02718 88 3PX -0.00770 -0.01421 -0.04871 -0.01172 -0.01897 89 3PY -0.01444 -0.06584 0.00111 -0.01151 -0.00623 90 3PZ 0.00647 -0.04205 0.02314 -0.00170 -0.00902 91 4XX 0.00114 -0.00186 -0.01051 -0.00124 -0.00206 92 4YY -0.00083 0.00060 0.00177 -0.00001 0.00143 93 4ZZ 0.00139 0.00465 0.00661 0.00176 0.00026 94 4XY -0.00099 -0.00713 -0.00139 -0.00409 0.00666 95 4XZ -0.00105 -0.00106 0.00002 -0.00121 -0.00358 96 4YZ -0.00077 -0.00165 0.00161 0.00003 0.00633 97 10 H 1S 0.00735 0.12868 0.00788 0.01869 0.05129 98 2S 0.00510 0.08380 0.00862 0.00894 0.04020 99 11 H 1S 0.11594 0.00613 0.00307 -0.11394 0.12718 100 2S 0.05033 0.00713 0.00334 -0.06907 0.07882 101 12 H 1S 0.11594 0.00614 0.00307 -0.11394 -0.12717 102 2S 0.05033 0.00714 0.00334 -0.06907 -0.07882 103 13 C 1S 0.04070 -0.00055 -0.00047 0.00253 0.04567 104 2S -0.08231 0.00016 0.00106 -0.00467 -0.09251 105 2PX 0.08041 0.00160 0.02412 0.06516 0.09589 106 2PY -0.07815 -0.00869 -0.00006 0.09212 0.03428 107 2PZ 0.07204 -0.04597 -0.05559 0.09589 0.05654 108 3S -0.08200 0.00458 0.00442 -0.01096 -0.12495 109 3PX 0.02709 0.00453 0.01236 0.02439 0.04122 110 3PY -0.02369 -0.00287 -0.00032 0.03840 0.01621 111 3PZ 0.02413 -0.01340 -0.02144 0.03972 0.02436 112 4XX 0.00245 -0.00037 -0.00037 -0.00149 -0.00162 113 4YY -0.00226 -0.00009 0.00018 -0.00060 0.00757 114 4ZZ 0.00247 0.00067 0.00084 -0.00205 -0.00237 115 4XY -0.00348 -0.00053 -0.00023 0.00268 -0.00844 116 4XZ 0.00679 -0.00193 -0.00111 0.00538 0.00582 117 4YZ -0.00369 0.00018 0.00057 0.00210 -0.00562 118 14 H 1S -0.04273 0.02717 0.03107 -0.06038 -0.06687 119 2S -0.02045 0.02295 0.02213 -0.03980 -0.03628 120 15 H 1S -0.04629 -0.00434 -0.01779 -0.03888 -0.08953 121 2S -0.02120 -0.00130 -0.01085 -0.02752 -0.05310 122 16 C 1S 0.04070 -0.00054 -0.00047 0.00253 -0.04567 123 2S -0.08231 0.00015 0.00105 -0.00467 0.09251 124 2PX 0.08042 0.00161 0.02412 0.06515 -0.09593 125 2PY 0.07815 0.00868 0.00006 -0.09213 0.03430 126 2PZ 0.07205 -0.04597 -0.05559 0.09588 -0.05651 127 3S -0.08200 0.00457 0.00441 -0.01096 0.12495 128 3PX 0.02709 0.00453 0.01236 0.02439 -0.04123 129 3PY 0.02369 0.00287 0.00031 -0.03840 0.01622 130 3PZ 0.02413 -0.01339 -0.02144 0.03972 -0.02435 131 4XX 0.00245 -0.00037 -0.00037 -0.00148 0.00161 132 4YY -0.00226 -0.00009 0.00018 -0.00060 -0.00757 133 4ZZ 0.00247 0.00067 0.00084 -0.00205 0.00237 134 4XY 0.00348 0.00053 0.00023 -0.00268 -0.00844 135 4XZ 0.00679 -0.00193 -0.00111 0.00537 -0.00582 136 4YZ 0.00369 -0.00018 -0.00057 -0.00210 -0.00562 137 17 H 1S -0.04273 0.02717 0.03107 -0.06039 0.06686 138 2S -0.02046 0.02294 0.02213 -0.03980 0.03627 139 18 H 1S -0.04628 -0.00435 -0.01779 -0.03887 0.08956 140 2S -0.02120 -0.00131 -0.01086 -0.02752 0.05311 141 19 O 1S -0.00714 -0.03099 -0.01201 -0.01354 -0.00506 142 2S 0.01760 0.07135 0.02255 0.03028 0.01043 143 2PX 0.00054 0.02472 -0.07653 -0.00502 -0.09816 144 2PY 0.02707 0.20563 0.02751 0.06724 0.01475 145 2PZ 0.01273 -0.03920 0.21116 0.02038 -0.04798 146 3S 0.01961 0.10268 0.05787 0.05109 0.02823 147 3PX 0.00320 0.02180 -0.04777 0.00031 -0.05227 148 3PY 0.01600 0.12145 0.01152 0.03847 0.00481 149 3PZ 0.00772 -0.01899 0.11916 0.01124 -0.02384 150 4XX 0.00184 0.00787 0.00095 0.00238 -0.00099 151 4YY -0.00183 -0.01783 -0.00217 -0.00563 -0.00138 152 4ZZ 0.00041 0.00773 -0.00410 0.00093 -0.00028 153 4XY -0.00171 -0.00926 0.00574 -0.00109 0.00433 154 4XZ 0.00005 0.00311 0.00350 0.00141 0.00056 155 4YZ -0.00200 -0.00441 -0.01510 -0.00349 0.00187 156 20 O 1S -0.00714 -0.03099 -0.01201 -0.01354 0.00506 157 2S 0.01759 0.07135 0.02255 0.03028 -0.01042 158 2PX 0.00049 0.02473 -0.07655 -0.00501 0.09816 159 2PY -0.02709 -0.20563 -0.02753 -0.06724 0.01472 160 2PZ 0.01269 -0.03921 0.21116 0.02039 0.04800 161 3S 0.01960 0.10268 0.05788 0.05109 -0.02821 162 3PX 0.00317 0.02180 -0.04778 0.00032 0.05226 163 3PY -0.01600 -0.12146 -0.01153 -0.03848 0.00479 164 3PZ 0.00770 -0.01900 0.11916 0.01125 0.02385 165 4XX 0.00185 0.00787 0.00095 0.00238 0.00099 166 4YY -0.00183 -0.01783 -0.00217 -0.00563 0.00138 167 4ZZ 0.00042 0.00773 -0.00410 0.00093 0.00028 168 4XY 0.00171 0.00926 -0.00574 0.00109 0.00433 169 4XZ 0.00006 0.00312 0.00350 0.00141 -0.00055 170 4YZ 0.00200 0.00441 0.01510 0.00349 0.00187 171 21 C 1S -0.00169 -0.00800 0.00615 0.00293 0.00000 172 2S 0.00472 0.01626 -0.01168 -0.00568 0.00000 173 2PX 0.01516 0.20376 -0.11765 0.04152 0.00000 174 2PY 0.00003 0.00000 0.00000 -0.00001 -0.09020 175 2PZ 0.01694 0.04306 0.34135 0.05985 0.00003 176 3S 0.00453 0.03589 -0.02015 -0.00546 0.00000 177 3PX 0.00585 0.06428 -0.04601 0.01731 0.00000 178 3PY 0.00001 0.00000 0.00000 0.00000 -0.03621 179 3PZ 0.00686 0.01506 0.14604 0.02873 0.00001 180 4XX -0.00153 -0.01013 -0.00514 -0.00337 0.00000 181 4YY 0.00064 -0.00082 0.00162 0.00071 0.00000 182 4ZZ 0.00033 0.00857 0.00265 0.00255 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00457 184 4XZ -0.00154 -0.01017 0.00345 -0.00243 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 186 22 H 1S 0.00258 0.07564 -0.15171 -0.00260 -0.00001 187 2S 0.00192 0.05463 -0.09214 0.00220 0.00000 188 23 H 1S 0.00990 0.05254 0.14691 0.03195 0.00001 189 2S 0.00325 0.03539 0.09048 0.01696 0.00001 26 27 28 29 30 O O O O O Eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 1 1 C 1S -0.00264 0.02760 0.00239 -0.00474 0.00868 2 2S 0.00833 -0.05880 -0.00484 0.00976 -0.02299 3 2PX 0.02553 -0.02540 0.03925 -0.00432 0.08807 4 2PY -0.06126 -0.03366 -0.00964 0.19371 0.01383 5 2PZ 0.00837 -0.04836 -0.01799 -0.17667 0.17988 6 3S 0.00204 -0.06823 -0.00679 0.01263 -0.02900 7 3PX 0.01168 -0.00264 0.02087 0.00358 0.02637 8 3PY -0.01739 -0.01952 -0.00209 0.07022 0.03522 9 3PZ 0.00442 -0.01266 -0.00707 -0.06670 0.03025 10 4XX -0.00169 0.00125 -0.00048 -0.00201 0.00013 11 4YY 0.00107 0.00304 -0.00031 -0.00312 0.00826 12 4ZZ 0.00047 -0.00162 0.00092 0.00348 -0.00319 13 4XY -0.00028 -0.00283 -0.00068 -0.00043 0.00635 14 4XZ -0.00142 -0.00227 -0.00273 -0.00258 -0.00098 15 4YZ 0.00131 -0.00533 0.00071 -0.00129 0.01036 16 2 C 1S -0.00338 -0.02705 0.00008 0.00108 0.02666 17 2S 0.00573 0.05463 -0.00165 -0.00168 -0.06290 18 2PX 0.02755 -0.02379 0.05384 0.14844 0.07353 19 2PY -0.02374 0.03900 -0.01061 -0.03116 0.26785 20 2PZ -0.07848 -0.01319 -0.02384 0.23026 -0.06605 21 3S 0.01474 0.07822 0.00698 -0.01374 -0.08740 22 3PX 0.01388 -0.00671 0.02309 0.05359 0.02931 23 3PY -0.01521 0.00840 -0.01335 -0.00547 0.07494 24 3PZ -0.03216 0.00702 -0.01204 0.07457 -0.03259 25 4XX -0.00548 -0.00123 -0.00108 -0.00397 -0.00213 26 4YY 0.00119 0.00413 0.00074 -0.00235 0.01220 27 4ZZ 0.00333 -0.00633 0.00121 0.00492 -0.00201 28 4XY -0.00146 0.00120 -0.00204 -0.00381 -0.00061 29 4XZ 0.00088 0.00060 0.00109 -0.00210 -0.00072 30 4YZ 0.00202 -0.00009 0.00107 -0.00380 0.00285 31 3 C 1S -0.00338 0.02705 0.00008 0.00108 -0.02666 32 2S 0.00575 -0.05463 -0.00165 -0.00167 0.06291 33 2PX 0.02757 0.02379 0.05385 0.14843 -0.07351 34 2PY 0.02372 0.03899 0.01059 0.03115 0.26786 35 2PZ -0.07849 0.01322 -0.02384 0.23028 0.06603 36 3S 0.01475 -0.07822 0.00698 -0.01372 0.08740 37 3PX 0.01388 0.00671 0.02309 0.05358 -0.02931 38 3PY 0.01521 0.00839 0.01334 0.00547 0.07494 39 3PZ -0.03217 -0.00701 -0.01205 0.07458 0.03259 40 4XX -0.00549 0.00123 -0.00108 -0.00396 0.00213 41 4YY 0.00120 -0.00413 0.00074 -0.00235 -0.01220 42 4ZZ 0.00333 0.00633 0.00121 0.00492 0.00201 43 4XY 0.00146 0.00120 0.00204 0.00381 -0.00061 44 4XZ 0.00088 -0.00060 0.00109 -0.00210 0.00072 45 4YZ -0.00202 -0.00009 -0.00107 0.00380 0.00285 46 4 C 1S -0.00263 -0.02760 0.00239 -0.00474 -0.00868 47 2S 0.00832 0.05880 -0.00484 0.00976 0.02298 48 2PX 0.02553 0.02539 0.03925 -0.00435 -0.08807 49 2PY 0.06127 -0.03369 0.00964 -0.19370 0.01384 50 2PZ 0.00836 0.04835 -0.01799 -0.17669 -0.17986 51 3S 0.00202 0.06823 -0.00680 0.01262 0.02900 52 3PX 0.01168 0.00263 0.02087 0.00357 -0.02637 53 3PY 0.01739 -0.01953 0.00209 -0.07022 0.03522 54 3PZ 0.00441 0.01266 -0.00707 -0.06670 -0.03024 55 4XX -0.00169 -0.00125 -0.00048 -0.00201 -0.00013 56 4YY 0.00107 -0.00304 -0.00031 -0.00312 -0.00826 57 4ZZ 0.00047 0.00162 0.00092 0.00348 0.00319 58 4XY 0.00028 -0.00283 0.00068 0.00043 0.00635 59 4XZ -0.00142 0.00227 -0.00273 -0.00258 0.00098 60 4YZ -0.00131 -0.00533 -0.00071 0.00129 0.01036 61 5 H 1S -0.00455 -0.06595 -0.00441 -0.02099 0.10617 62 2S -0.00666 -0.04509 -0.00461 -0.02018 0.10361 63 6 H 1S -0.00457 0.06595 -0.00441 -0.02100 -0.10616 64 2S -0.00667 0.04509 -0.00461 -0.02019 -0.10360 65 7 C 1S 0.01975 0.03907 -0.00119 0.00036 0.01173 66 2S -0.04490 -0.07672 0.00592 -0.00409 -0.01812 67 2PX -0.06121 0.11933 0.07449 -0.03509 -0.00407 68 2PY -0.00031 -0.06447 0.00052 -0.01627 -0.00906 69 2PZ -0.05039 0.19267 0.20311 -0.02440 0.02228 70 3S -0.05322 -0.13102 0.00422 0.00473 -0.08514 71 3PX -0.02734 0.03240 0.01625 -0.01110 -0.00798 72 3PY -0.00924 0.00142 0.00218 -0.00685 0.02887 73 3PZ -0.01711 0.05473 0.07789 -0.00589 0.00030 74 4XX 0.00564 0.00750 0.00365 -0.00229 -0.00063 75 4YY -0.00143 -0.00156 -0.00209 0.00056 0.00203 76 4ZZ 0.00053 -0.00159 -0.00341 0.00105 0.00098 77 4XY -0.00290 0.01267 0.00595 0.00017 -0.00031 78 4XZ -0.00216 0.00508 0.00267 -0.00240 -0.00030 79 4YZ -0.00247 0.02116 0.00408 -0.00022 0.00355 80 8 H 1S 0.01762 -0.17740 -0.09701 0.00889 -0.02031 81 2S 0.02825 -0.13970 -0.07205 0.00583 -0.01264 82 9 C 1S 0.01975 -0.03907 -0.00120 0.00036 -0.01173 83 2S -0.04488 0.07672 0.00593 -0.00409 0.01812 84 2PX -0.06123 -0.11934 0.07447 -0.03508 0.00409 85 2PY 0.00030 -0.06445 -0.00054 0.01627 -0.00910 86 2PZ -0.05042 -0.19270 0.20307 -0.02439 -0.02228 87 3S -0.05319 0.13102 0.00423 0.00472 0.08513 88 3PX -0.02734 -0.03240 0.01624 -0.01110 0.00799 89 3PY 0.00925 0.00143 -0.00219 0.00684 0.02886 90 3PZ -0.01711 -0.05473 0.07788 -0.00588 -0.00030 91 4XX 0.00564 -0.00750 0.00365 -0.00229 0.00063 92 4YY -0.00143 0.00156 -0.00209 0.00056 -0.00204 93 4ZZ 0.00053 0.00159 -0.00341 0.00105 -0.00098 94 4XY 0.00290 0.01268 -0.00595 -0.00017 -0.00031 95 4XZ -0.00216 -0.00508 0.00267 -0.00240 0.00031 96 4YZ 0.00248 0.02117 -0.00408 0.00022 0.00355 97 10 H 1S 0.01765 0.17741 -0.09697 0.00888 0.02032 98 2S 0.02828 0.13971 -0.07203 0.00582 0.01265 99 11 H 1S -0.00525 -0.04743 -0.00170 -0.01723 -0.14877 100 2S -0.00397 -0.03228 0.00269 -0.01648 -0.15130 101 12 H 1S -0.00527 0.04744 -0.00171 -0.01723 0.14877 102 2S -0.00399 0.03229 0.00269 -0.01648 0.15129 103 13 C 1S 0.00079 -0.00722 -0.00408 0.00367 -0.00875 104 2S -0.00133 0.01264 0.00953 -0.00881 0.01490 105 2PX 0.20971 -0.00654 0.09192 -0.11208 0.02584 106 2PY -0.00036 -0.00189 0.02190 0.13297 0.01532 107 2PZ -0.13919 -0.05267 -0.10837 -0.16391 0.14478 108 3S -0.00480 0.02627 0.00948 -0.02053 0.06317 109 3PX 0.09157 0.00716 0.03531 -0.04793 0.00821 110 3PY 0.00054 0.00938 0.00667 0.06657 0.03970 111 3PZ -0.06147 -0.01886 -0.05196 -0.07195 0.06738 112 4XX -0.00866 -0.00046 -0.00514 -0.00223 0.00290 113 4YY -0.00004 -0.00202 0.00104 0.00154 -0.00510 114 4ZZ 0.00720 0.00099 0.00403 0.00299 0.00019 115 4XY -0.00157 0.00105 -0.00049 0.00198 0.00143 116 4XZ 0.00239 -0.00244 0.00065 -0.00408 0.00623 117 4YZ 0.00201 0.00437 0.00163 0.00189 -0.00696 118 14 H 1S 0.09803 0.04061 0.06514 0.05051 -0.07714 119 2S 0.07762 0.03793 0.04256 0.04870 -0.06554 120 15 H 1S -0.13167 0.00337 -0.06574 0.00963 0.01168 121 2S -0.09847 0.00533 -0.05391 0.01198 0.00671 122 16 C 1S 0.00078 0.00722 -0.00408 0.00367 0.00875 123 2S -0.00132 -0.01264 0.00954 -0.00881 -0.01489 124 2PX 0.20969 0.00650 0.09190 -0.11208 -0.02583 125 2PY 0.00036 -0.00189 -0.02190 -0.13295 0.01531 126 2PZ -0.13920 0.05269 -0.10837 -0.16393 -0.14476 127 3S -0.00478 -0.02627 0.00949 -0.02054 -0.06317 128 3PX 0.09156 -0.00718 0.03530 -0.04793 -0.00820 129 3PY -0.00054 0.00938 -0.00667 -0.06656 0.03969 130 3PZ -0.06148 0.01887 -0.05196 -0.07196 -0.06737 131 4XX -0.00866 0.00046 -0.00514 -0.00223 -0.00291 132 4YY -0.00004 0.00202 0.00104 0.00154 0.00511 133 4ZZ 0.00720 -0.00099 0.00403 0.00299 -0.00019 134 4XY 0.00157 0.00105 0.00049 -0.00198 0.00143 135 4XZ 0.00239 0.00244 0.00065 -0.00408 -0.00623 136 4YZ -0.00201 0.00437 -0.00163 -0.00189 -0.00696 137 17 H 1S 0.09803 -0.04062 0.06514 0.05052 0.07713 138 2S 0.07762 -0.03794 0.04256 0.04871 0.06553 139 18 H 1S -0.13166 -0.00335 -0.06573 0.00962 -0.01169 140 2S -0.09847 -0.00531 -0.05391 0.01197 -0.00673 141 19 O 1S -0.01028 -0.01716 0.01852 -0.00591 -0.00589 142 2S 0.02379 0.03780 -0.04255 0.01226 0.00925 143 2PX 0.12918 -0.22469 -0.19751 0.04916 -0.02979 144 2PY -0.05489 0.03583 0.03813 0.01563 0.03583 145 2PZ 0.02746 -0.06191 -0.09756 0.02821 0.03721 146 3S 0.04574 0.08335 -0.07700 0.02610 0.03737 147 3PX 0.06854 -0.11869 -0.10832 0.02769 -0.02348 148 3PY -0.02778 0.01193 0.01584 0.01338 0.01956 149 3PZ 0.00904 -0.02662 -0.05158 0.01717 0.02470 150 4XX -0.00431 -0.00124 0.00751 -0.00015 -0.00020 151 4YY 0.00404 -0.00197 -0.00337 -0.00144 -0.00256 152 4ZZ -0.00297 -0.00340 0.00022 -0.00108 -0.00230 153 4XY -0.00539 0.00936 0.00787 -0.00225 0.00096 154 4XZ -0.00456 0.00007 0.00245 -0.00178 -0.00047 155 4YZ 0.00087 0.00241 0.00407 -0.00080 -0.00167 156 20 O 1S -0.01027 0.01716 0.01853 -0.00592 0.00590 157 2S 0.02379 -0.03780 -0.04255 0.01226 -0.00926 158 2PX 0.12921 0.22471 -0.19746 0.04914 0.02977 159 2PY 0.05489 0.03583 -0.03812 -0.01563 0.03587 160 2PZ 0.02747 0.06193 -0.09756 0.02820 -0.03722 161 3S 0.04573 -0.08335 -0.07702 0.02610 -0.03740 162 3PX 0.06856 0.11870 -0.10829 0.02769 0.02347 163 3PY 0.02778 0.01193 -0.01583 -0.01339 0.01959 164 3PZ 0.00905 0.02663 -0.05159 0.01716 -0.02471 165 4XX -0.00430 0.00124 0.00751 -0.00016 0.00020 166 4YY 0.00404 0.00197 -0.00336 -0.00144 0.00256 167 4ZZ -0.00297 0.00340 0.00022 -0.00108 0.00230 168 4XY 0.00539 0.00936 -0.00787 0.00225 0.00096 169 4XZ -0.00456 -0.00007 0.00245 -0.00178 0.00047 170 4YZ -0.00087 0.00241 -0.00407 0.00080 -0.00167 171 21 C 1S 0.01424 0.00000 -0.02213 0.00482 0.00000 172 2S -0.02957 0.00000 0.04355 -0.01006 0.00001 173 2PX -0.14654 -0.00002 0.26766 -0.01857 -0.00001 174 2PY -0.00001 -0.19256 -0.00002 0.00001 -0.03018 175 2PZ -0.16280 0.00000 0.02319 -0.04745 0.00000 176 3S -0.03605 -0.00001 0.06235 -0.01053 0.00001 177 3PX -0.05679 -0.00001 0.09988 -0.00634 -0.00001 178 3PY 0.00000 -0.08481 -0.00001 0.00000 -0.00597 179 3PZ -0.06678 0.00000 0.00882 -0.01646 0.00000 180 4XX -0.00216 0.00000 0.01172 -0.00167 0.00000 181 4YY 0.01759 0.00000 -0.02779 0.00656 0.00000 182 4ZZ -0.01538 0.00000 0.01589 -0.00455 0.00000 183 4XY 0.00000 0.00857 0.00000 0.00000 0.00155 184 4XZ 0.00031 0.00000 -0.00579 -0.00232 0.00000 185 4YZ 0.00000 0.00422 0.00000 0.00000 0.00340 186 22 H 1S -0.03427 -0.00001 0.14783 0.00072 0.00000 187 2S -0.02399 -0.00001 0.10849 0.00332 0.00000 188 23 H 1S -0.12955 0.00000 0.08180 -0.03915 0.00001 189 2S -0.09072 0.00000 0.05728 -0.03256 0.00000 31 32 33 34 35 O O O O O Eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 1 1 C 1S -0.01886 0.00413 -0.00775 0.00531 -0.00793 2 2S 0.04386 -0.00811 0.00949 -0.01311 0.01959 3 2PX -0.07044 -0.00822 0.01646 -0.01407 -0.12816 4 2PY -0.18931 0.11939 -0.00624 -0.00272 0.08252 5 2PZ -0.12421 0.03037 -0.05109 0.00118 0.01027 6 3S 0.06862 -0.01611 0.08490 -0.02829 0.00544 7 3PX -0.02686 -0.01341 0.00884 0.00309 -0.07368 8 3PY -0.05033 0.03669 -0.02489 -0.00254 0.02835 9 3PZ -0.04608 0.01360 -0.05041 0.00499 0.01502 10 4XX -0.00332 0.00156 -0.00136 0.00070 0.00004 11 4YY 0.00574 -0.00241 -0.00511 0.00114 -0.00060 12 4ZZ -0.00860 0.00451 0.00298 -0.00221 -0.00022 13 4XY -0.00132 0.00129 0.00157 -0.00125 0.00261 14 4XZ -0.00520 0.00401 -0.00151 0.00003 0.00542 15 4YZ -0.00236 0.00049 -0.00159 -0.00081 -0.00109 16 2 C 1S 0.00040 -0.00306 -0.00569 0.00693 -0.00639 17 2S -0.00151 0.00762 0.01715 -0.01697 0.01795 18 2PX 0.01288 -0.01471 0.06017 -0.02591 -0.10673 19 2PY 0.02940 -0.03152 -0.12611 0.03705 -0.02178 20 2PZ 0.03667 0.02876 -0.04281 0.03902 0.07079 21 3S -0.00560 0.00986 -0.02464 -0.02036 0.00485 22 3PX -0.01383 -0.00446 0.05211 -0.01220 -0.05844 23 3PY 0.01081 0.00059 -0.01707 0.00498 -0.00418 24 3PZ -0.01706 0.01245 -0.03427 0.03624 0.05149 25 4XX -0.00089 -0.00260 -0.00103 0.00418 -0.00645 26 4YY 0.00270 -0.00228 -0.00597 0.00112 -0.00453 27 4ZZ -0.00052 0.00268 0.00612 -0.00420 0.00654 28 4XY -0.00422 0.00450 -0.00171 0.00076 0.00246 29 4XZ -0.00120 -0.00003 0.00079 -0.00185 0.00081 30 4YZ -0.01047 0.00385 0.00075 -0.00121 -0.00122 31 3 C 1S 0.00040 -0.00306 0.00570 -0.00693 -0.00639 32 2S -0.00151 0.00761 -0.01715 0.01697 0.01793 33 2PX 0.01288 -0.01470 -0.06016 0.02590 -0.10671 34 2PY -0.02940 0.03148 -0.12612 0.03706 0.02176 35 2PZ 0.03667 0.02875 0.04278 -0.03899 0.07082 36 3S -0.00559 0.00985 0.02464 0.02035 0.00486 37 3PX -0.01383 -0.00445 -0.05210 0.01219 -0.05844 38 3PY -0.01081 -0.00059 -0.01706 0.00498 0.00418 39 3PZ -0.01706 0.01245 0.03425 -0.03622 0.05151 40 4XX -0.00089 -0.00260 0.00103 -0.00418 -0.00645 41 4YY 0.00270 -0.00227 0.00597 -0.00112 -0.00453 42 4ZZ -0.00052 0.00268 -0.00612 0.00420 0.00654 43 4XY 0.00422 -0.00450 -0.00171 0.00076 -0.00246 44 4XZ -0.00120 -0.00003 -0.00078 0.00185 0.00081 45 4YZ 0.01047 -0.00385 0.00075 -0.00121 0.00122 46 4 C 1S -0.01886 0.00414 0.00775 -0.00531 -0.00793 47 2S 0.04386 -0.00812 -0.00950 0.01312 0.01959 48 2PX -0.07042 -0.00822 -0.01643 0.01404 -0.12818 49 2PY 0.18932 -0.11939 -0.00620 -0.00275 -0.08251 50 2PZ -0.12421 0.03040 0.05110 -0.00119 0.01027 51 3S 0.06861 -0.01613 -0.08490 0.02829 0.00541 52 3PX -0.02685 -0.01341 -0.00882 -0.00311 -0.07369 53 3PY 0.05033 -0.03669 -0.02488 -0.00255 -0.02835 54 3PZ -0.04607 0.01361 0.05041 -0.00499 0.01503 55 4XX -0.00332 0.00156 0.00136 -0.00070 0.00004 56 4YY 0.00574 -0.00241 0.00511 -0.00114 -0.00060 57 4ZZ -0.00860 0.00451 -0.00298 0.00221 -0.00022 58 4XY 0.00132 -0.00130 0.00157 -0.00125 -0.00261 59 4XZ -0.00520 0.00401 0.00151 -0.00003 0.00541 60 4YZ 0.00237 -0.00049 -0.00159 -0.00081 0.00109 61 5 H 1S -0.12058 0.04951 -0.01526 -0.01176 0.01044 62 2S -0.11931 0.04875 -0.00095 -0.00445 0.01305 63 6 H 1S -0.12059 0.04952 0.01525 0.01176 0.01043 64 2S -0.11931 0.04876 0.00094 0.00445 0.01304 65 7 C 1S 0.00535 0.01143 0.01223 0.01540 -0.00448 66 2S -0.01189 -0.02437 -0.02567 -0.03479 0.01598 67 2PX 0.06322 0.11947 -0.09585 -0.08544 0.14540 68 2PY 0.11731 0.23046 -0.00449 0.02349 -0.18100 69 2PZ -0.02585 -0.04967 0.04154 -0.07335 -0.07953 70 3S -0.02483 -0.04559 -0.05275 -0.07155 0.00433 71 3PX 0.03416 0.05475 -0.06074 -0.00088 0.08094 72 3PY 0.02756 0.05934 0.01998 0.06542 -0.05892 73 3PZ -0.00509 -0.02494 0.02721 -0.00323 -0.06470 74 4XX 0.00330 0.00954 -0.00703 -0.01075 0.00084 75 4YY -0.00438 -0.00880 0.00348 0.01020 0.00548 76 4ZZ 0.00385 0.00627 0.00549 0.00160 -0.01066 77 4XY -0.00344 -0.00532 -0.00403 0.00058 0.00014 78 4XZ 0.00492 0.00892 -0.00345 -0.00606 -0.00358 79 4YZ -0.00192 -0.00362 0.00541 -0.00105 0.00793 80 8 H 1S 0.04805 0.08530 -0.01208 0.03994 -0.06526 81 2S 0.05595 0.08497 -0.00478 0.03840 -0.07198 82 9 C 1S 0.00535 0.01143 -0.01223 -0.01540 -0.00448 83 2S -0.01188 -0.02438 0.02567 0.03480 0.01598 84 2PX 0.06323 0.11949 0.09581 0.08547 0.14538 85 2PY -0.11730 -0.23045 -0.00451 0.02356 0.18100 86 2PZ -0.02586 -0.04968 -0.04152 0.07333 -0.07954 87 3S -0.02483 -0.04560 0.05275 0.07155 0.00434 88 3PX 0.03416 0.05476 0.06072 0.00089 0.08094 89 3PY -0.02755 -0.05933 0.01998 0.06544 0.05891 90 3PZ -0.00510 -0.02494 -0.02719 0.00321 -0.06469 91 4XX 0.00330 0.00954 0.00703 0.01075 0.00084 92 4YY -0.00439 -0.00880 -0.00348 -0.01020 0.00549 93 4ZZ 0.00385 0.00627 -0.00549 -0.00160 -0.01066 94 4XY 0.00344 0.00532 -0.00403 0.00057 -0.00014 95 4XZ 0.00492 0.00892 0.00345 0.00606 -0.00358 96 4YZ 0.00192 0.00362 0.00541 -0.00106 -0.00793 97 10 H 1S 0.04805 0.08529 0.01208 -0.03997 -0.06525 98 2S 0.05595 0.08497 0.00479 -0.03843 -0.07197 99 11 H 1S 0.02109 -0.01890 0.07141 -0.01552 -0.02342 100 2S 0.02026 -0.02647 0.07459 -0.03197 -0.02577 101 12 H 1S 0.02108 -0.01893 -0.07140 0.01551 -0.02343 102 2S 0.02026 -0.02650 -0.07457 0.03197 -0.02578 103 13 C 1S 0.01875 -0.01128 0.00689 -0.00206 -0.00178 104 2S -0.04059 0.02637 -0.00956 0.00664 0.00151 105 2PX -0.08385 0.07654 -0.16736 0.14290 0.08425 106 2PY -0.19845 0.13945 -0.00465 -0.00124 -0.06107 107 2PZ -0.12412 0.02475 0.11385 -0.10274 -0.05861 108 3S -0.07966 0.03239 -0.06563 0.00139 0.01409 109 3PX -0.05123 0.03447 -0.08259 0.05869 0.04108 110 3PY -0.08015 0.06423 -0.02461 0.00646 -0.03077 111 3PZ -0.05447 0.01565 0.03584 -0.05104 -0.02359 112 4XX 0.00294 -0.00628 0.00588 -0.00631 -0.00833 113 4YY -0.00641 0.00441 0.00262 -0.00033 -0.00195 114 4ZZ 0.00881 -0.00108 -0.00715 0.00654 0.00992 115 4XY -0.00007 -0.00016 0.00960 -0.00886 -0.00010 116 4XZ -0.00390 0.00251 -0.00326 0.00188 0.00152 117 4YZ 0.00093 0.00023 -0.00929 0.00753 0.00009 118 14 H 1S 0.09374 -0.02345 -0.10139 0.08846 0.06534 119 2S 0.09645 -0.01926 -0.09998 0.08319 0.06317 120 15 H 1S 0.05303 -0.06152 0.11862 -0.10636 -0.05194 121 2S 0.04641 -0.06013 0.11151 -0.10348 -0.05392 122 16 C 1S 0.01875 -0.01128 -0.00689 0.00206 -0.00178 123 2S -0.04059 0.02637 0.00956 -0.00664 0.00152 124 2PX -0.08384 0.07653 0.16733 -0.14287 0.08436 125 2PY 0.19846 -0.13946 -0.00469 -0.00121 0.06107 126 2PZ -0.12412 0.02477 -0.11384 0.10273 -0.05865 127 3S -0.07966 0.03240 0.06563 -0.00139 0.01410 128 3PX -0.05122 0.03446 0.08258 -0.05868 0.04114 129 3PY 0.08015 -0.06424 -0.02463 0.00648 0.03076 130 3PZ -0.05446 0.01567 -0.03584 0.05104 -0.02360 131 4XX 0.00294 -0.00628 -0.00588 0.00631 -0.00833 132 4YY -0.00641 0.00440 -0.00262 0.00033 -0.00195 133 4ZZ 0.00881 -0.00108 0.00715 -0.00654 0.00993 134 4XY 0.00007 0.00016 0.00960 -0.00886 0.00011 135 4XZ -0.00390 0.00251 0.00326 -0.00188 0.00152 136 4YZ -0.00093 -0.00023 -0.00929 0.00753 -0.00009 137 17 H 1S 0.09375 -0.02347 0.10136 -0.08843 0.06539 138 2S 0.09646 -0.01928 0.09995 -0.08317 0.06322 139 18 H 1S 0.05302 -0.06151 -0.11861 0.10635 -0.05202 140 2S 0.04640 -0.06012 -0.11150 0.10347 -0.05399 141 19 O 1S 0.02073 0.03798 -0.01956 -0.03008 -0.01776 142 2S -0.04034 -0.07512 0.03668 0.06084 0.03510 143 2PX -0.05049 -0.09537 -0.08881 0.02278 0.07139 144 2PY -0.10219 -0.19213 0.14276 0.33782 0.12037 145 2PZ -0.04936 -0.11011 0.22320 0.13254 -0.10196 146 3S -0.10028 -0.17950 0.09445 0.10699 0.08850 147 3PX -0.03132 -0.06236 -0.06563 0.01546 0.05531 148 3PY -0.06381 -0.12122 0.09048 0.22443 0.07440 149 3PZ -0.02977 -0.06855 0.14873 0.09404 -0.06638 150 4XX -0.00132 -0.00310 0.00290 0.00206 -0.00656 151 4YY 0.00801 0.01402 -0.00757 -0.01587 -0.00857 152 4ZZ 0.00360 0.00685 -0.00646 -0.00015 0.00655 153 4XY 0.00077 0.00114 0.00274 -0.00341 0.00057 154 4XZ 0.00198 0.00374 -0.00015 -0.00069 0.00437 155 4YZ 0.00086 0.00260 -0.01084 -0.01030 0.00481 156 20 O 1S 0.02073 0.03799 0.01956 0.03007 -0.01776 157 2S -0.04034 -0.07512 -0.03668 -0.06082 0.03510 158 2PX -0.05049 -0.09536 0.08881 -0.02275 0.07142 159 2PY 0.10220 0.19217 0.14278 0.33777 -0.12043 160 2PZ -0.04936 -0.11012 -0.22317 -0.13254 -0.10197 161 3S -0.10029 -0.17951 -0.09446 -0.10695 0.08850 162 3PX -0.03132 -0.06236 0.06563 -0.01543 0.05533 163 3PY 0.06382 0.12124 0.09050 0.22440 -0.07444 164 3PZ -0.02977 -0.06855 -0.14871 -0.09404 -0.06638 165 4XX -0.00132 -0.00310 -0.00290 -0.00206 -0.00656 166 4YY 0.00801 0.01402 0.00757 0.01586 -0.00857 167 4ZZ 0.00360 0.00685 0.00645 0.00015 0.00655 168 4XY -0.00077 -0.00114 0.00274 -0.00341 -0.00057 169 4XZ 0.00198 0.00374 0.00015 0.00069 0.00437 170 4YZ -0.00086 -0.00260 -0.01084 -0.01030 -0.00481 171 21 C 1S -0.01611 -0.02995 0.00000 0.00001 0.02288 172 2S 0.04093 0.07406 0.00000 -0.00001 -0.05582 173 2PX -0.07061 -0.12801 -0.00001 0.00001 0.03508 174 2PY 0.00000 -0.00001 -0.07710 -0.13502 0.00000 175 2PZ 0.05923 0.10334 -0.00002 0.00003 0.20385 176 3S 0.04024 0.07740 0.00000 -0.00002 -0.07808 177 3PX -0.02306 -0.05228 0.00000 0.00001 0.03715 178 3PY 0.00000 0.00000 -0.00728 0.00273 -0.00001 179 3PZ 0.02010 0.02757 0.00000 0.00001 0.05910 180 4XX 0.00215 0.00364 0.00000 0.00000 -0.01381 181 4YY -0.00707 -0.01381 0.00000 0.00000 0.00258 182 4ZZ 0.00453 0.00872 0.00000 0.00000 0.01489 183 4XY 0.00000 0.00000 0.00317 0.01642 0.00000 184 4XZ 0.00715 0.01400 0.00000 0.00000 0.01268 185 4YZ 0.00000 0.00000 0.01704 0.01360 0.00000 186 22 H 1S -0.03782 -0.06858 0.00001 -0.00001 -0.09776 187 2S -0.04373 -0.07979 0.00001 -0.00001 -0.09746 188 23 H 1S 0.04900 0.09035 -0.00001 0.00002 0.12354 189 2S 0.03185 0.07219 -0.00001 0.00002 0.13817 36 37 38 39 40 O O O O O Eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 1 1 C 1S -0.00562 -0.00160 -0.00440 0.00855 0.00570 2 2S 0.01407 0.01627 0.01510 -0.00723 -0.01367 3 2PX -0.00121 -0.05411 -0.01189 0.26887 0.18919 4 2PY 0.00340 0.01735 -0.21746 -0.00213 -0.02685 5 2PZ 0.05890 -0.19801 0.01169 -0.08588 -0.03628 6 3S 0.01899 -0.08278 0.00605 -0.06366 0.02569 7 3PX -0.01691 -0.00127 -0.00420 0.17109 0.12792 8 3PY 0.00370 0.04637 -0.07766 -0.00613 -0.05780 9 3PZ 0.01862 -0.02451 0.01530 -0.04375 -0.05444 10 4XX -0.00034 -0.00214 -0.00235 -0.00031 -0.00260 11 4YY -0.00066 0.00100 0.00965 -0.00104 -0.00290 12 4ZZ 0.00205 -0.00376 -0.00974 0.00653 0.00803 13 4XY 0.00032 -0.00446 -0.00060 -0.00713 0.01348 14 4XZ 0.00394 -0.00629 -0.00529 -0.00253 -0.00678 15 4YZ 0.00522 -0.01617 -0.00470 0.00518 -0.00061 16 2 C 1S -0.00832 -0.00158 0.00140 -0.01294 -0.01334 17 2S 0.02230 -0.00062 -0.00835 0.02454 0.02676 18 2PX -0.07225 0.14641 0.06572 0.10771 0.26167 19 2PY -0.02890 0.02822 0.19003 -0.06198 -0.08046 20 2PZ -0.07306 0.21877 -0.01472 -0.07731 -0.14974 21 3S 0.00854 0.04622 0.01565 0.06981 0.05653 22 3PX -0.03473 0.05223 0.02139 0.06684 0.21434 23 3PY -0.00701 -0.02672 0.05530 -0.06266 -0.03317 24 3PZ -0.03582 0.08816 -0.01113 -0.04910 -0.11549 25 4XX -0.00404 -0.00652 -0.00653 0.00235 0.00661 26 4YY -0.00127 0.00334 0.02105 -0.00185 -0.00182 27 4ZZ 0.00331 0.00152 -0.01063 -0.00495 -0.00609 28 4XY 0.00195 -0.00372 0.00367 -0.00536 -0.00226 29 4XZ 0.00270 -0.00275 -0.00449 0.01141 0.00599 30 4YZ 0.00261 -0.00791 -0.00111 0.00085 0.00136 31 3 C 1S 0.00832 0.00157 0.00140 -0.01294 0.01335 32 2S -0.02230 0.00063 -0.00836 0.02453 -0.02680 33 2PX 0.07224 -0.14640 0.06572 0.10774 -0.26158 34 2PY -0.02891 0.02822 -0.19003 0.06198 -0.08042 35 2PZ 0.07306 -0.21877 -0.01470 -0.07732 0.14972 36 3S -0.00854 -0.04622 0.01565 0.06977 -0.05645 37 3PX 0.03472 -0.05224 0.02140 0.06687 -0.21430 38 3PY -0.00701 -0.02672 -0.05530 0.06265 -0.03309 39 3PZ 0.03582 -0.08815 -0.01112 -0.04910 0.11542 40 4XX 0.00404 0.00652 -0.00653 0.00236 -0.00660 41 4YY 0.00127 -0.00334 0.02105 -0.00185 0.00182 42 4ZZ -0.00331 -0.00152 -0.01063 -0.00495 0.00610 43 4XY 0.00194 -0.00373 -0.00367 0.00536 -0.00225 44 4XZ -0.00270 0.00275 -0.00449 0.01141 -0.00601 45 4YZ 0.00261 -0.00791 0.00111 -0.00085 0.00136 46 4 C 1S 0.00562 0.00160 -0.00440 0.00855 -0.00570 47 2S -0.01407 -0.01627 0.01510 -0.00723 0.01367 48 2PX 0.00120 0.05410 -0.01186 0.26888 -0.18950 49 2PY 0.00339 0.01736 0.21747 0.00210 -0.02688 50 2PZ -0.05890 0.19800 0.01167 -0.08589 0.03644 51 3S -0.01899 0.08278 0.00604 -0.06364 -0.02569 52 3PX 0.01690 0.00127 -0.00418 0.17110 -0.12821 53 3PY 0.00370 0.04637 0.07765 0.00612 -0.05783 54 3PZ -0.01862 0.02451 0.01529 -0.04377 0.05460 55 4XX 0.00034 0.00214 -0.00235 -0.00031 0.00260 56 4YY 0.00066 -0.00099 0.00965 -0.00104 0.00290 57 4ZZ -0.00205 0.00376 -0.00974 0.00653 -0.00803 58 4XY 0.00033 -0.00446 0.00060 0.00713 0.01347 59 4XZ -0.00394 0.00629 -0.00529 -0.00253 0.00677 60 4YZ 0.00522 -0.01617 0.00470 -0.00518 -0.00061 61 5 H 1S 0.04512 -0.12966 -0.07677 0.02526 0.02835 62 2S 0.04292 -0.16007 -0.08731 0.02213 0.04489 63 6 H 1S -0.04511 0.12966 -0.07678 0.02526 -0.02833 64 2S -0.04292 0.16006 -0.08733 0.02213 -0.04489 65 7 C 1S 0.02810 0.00910 0.00005 0.00738 -0.00323 66 2S -0.06339 -0.02180 0.00184 -0.02131 0.00203 67 2PX 0.06179 0.02464 0.05206 0.06480 -0.06615 68 2PY -0.01671 -0.00569 -0.06287 -0.02473 -0.00223 69 2PZ -0.04907 -0.01979 -0.03169 -0.02876 0.08614 70 3S -0.09263 -0.02123 0.00416 0.00225 0.02133 71 3PX 0.07203 0.04390 0.03754 0.05214 -0.05130 72 3PY 0.01199 -0.00502 -0.01515 -0.00543 0.04380 73 3PZ -0.01566 0.01211 -0.02392 -0.01898 0.05146 74 4XX 0.00885 0.00255 0.00148 0.01078 0.00788 75 4YY 0.00599 0.00210 0.00266 -0.00081 -0.00127 76 4ZZ -0.01153 -0.00354 -0.00436 -0.00764 -0.00487 77 4XY 0.01009 0.00336 -0.00113 0.00056 -0.00409 78 4XZ -0.00530 -0.00188 -0.00245 -0.00767 -0.00825 79 4YZ 0.00130 0.00022 0.00304 0.00174 0.00642 80 8 H 1S -0.03694 -0.00891 -0.02568 -0.03207 -0.05699 81 2S -0.01607 0.01067 -0.03066 -0.04244 -0.09872 82 9 C 1S -0.02810 -0.00910 0.00005 0.00738 0.00319 83 2S 0.06339 0.02180 0.00184 -0.02131 -0.00196 84 2PX -0.06181 -0.02462 0.05205 0.06480 0.06572 85 2PY -0.01674 -0.00568 0.06287 0.02473 -0.00236 86 2PZ 0.04908 0.01978 -0.03169 -0.02877 -0.08573 87 3S 0.09262 0.02123 0.00417 0.00227 -0.02112 88 3PX -0.07204 -0.04389 0.03754 0.05214 0.05098 89 3PY 0.01198 -0.00501 0.01516 0.00543 0.04367 90 3PZ 0.01567 -0.01212 -0.02391 -0.01898 -0.05119 91 4XX -0.00885 -0.00255 0.00148 0.01078 -0.00786 92 4YY -0.00599 -0.00210 0.00266 -0.00081 0.00127 93 4ZZ 0.01154 0.00354 -0.00436 -0.00764 0.00484 94 4XY 0.01009 0.00336 0.00113 -0.00056 -0.00411 95 4XZ 0.00530 0.00188 -0.00245 -0.00767 0.00825 96 4YZ 0.00130 0.00022 -0.00304 -0.00174 0.00644 97 10 H 1S 0.03695 0.00890 -0.02567 -0.03207 0.05693 98 2S 0.01609 -0.01067 -0.03065 -0.04243 0.09857 99 11 H 1S 0.01495 -0.02976 0.15642 -0.02272 0.02018 100 2S 0.01825 -0.04245 0.17273 -0.02418 0.04835 101 12 H 1S -0.01495 0.02977 0.15642 -0.02271 -0.02020 102 2S -0.01824 0.04246 0.17273 -0.02417 -0.04837 103 13 C 1S 0.00464 -0.00715 -0.00600 -0.00321 0.00761 104 2S -0.00899 0.01883 0.01693 0.00825 -0.01063 105 2PX -0.15284 0.11110 -0.03084 -0.01512 0.06437 106 2PY 0.00852 -0.01625 0.26997 -0.06317 -0.01229 107 2PZ 0.00352 0.21044 -0.02780 0.04125 -0.04989 108 3S -0.02717 0.04956 0.00458 0.01194 -0.08250 109 3PX -0.08213 0.06691 -0.02646 -0.01010 0.03323 110 3PY -0.00286 -0.00700 0.13437 -0.04400 -0.02242 111 3PZ 0.00701 0.11142 -0.02324 -0.00287 -0.01927 112 4XX 0.00659 0.00250 -0.00613 0.00782 -0.01451 113 4YY -0.00017 0.00074 0.01200 -0.00201 0.00376 114 4ZZ -0.00370 -0.00669 -0.00848 -0.00560 0.01197 115 4XY 0.00938 -0.00667 -0.00336 0.00079 -0.00419 116 4XZ -0.00403 0.00619 -0.00162 0.00110 -0.00056 117 4YZ -0.00065 -0.01335 -0.00240 0.00168 0.00092 118 14 H 1S -0.02891 -0.11872 -0.05354 -0.01890 0.06558 119 2S -0.02109 -0.12422 -0.05984 -0.04917 0.10790 120 15 H 1S 0.09801 -0.02588 -0.04329 0.04241 -0.08354 121 2S 0.09491 -0.02510 -0.04676 0.04276 -0.10272 122 16 C 1S -0.00464 0.00715 -0.00600 -0.00321 -0.00758 123 2S 0.00899 -0.01883 0.01693 0.00825 0.01057 124 2PX 0.15285 -0.11110 -0.03085 -0.01510 -0.06446 125 2PY 0.00850 -0.01626 -0.26997 0.06317 -0.01228 126 2PZ -0.00352 -0.21045 -0.02778 0.04124 0.04984 127 3S 0.02717 -0.04955 0.00458 0.01192 0.08232 128 3PX 0.08213 -0.06691 -0.02647 -0.01010 -0.03325 129 3PY -0.00287 -0.00700 -0.13436 0.04401 -0.02245 130 3PZ -0.00701 -0.11143 -0.02323 -0.00288 0.01922 131 4XX -0.00659 -0.00251 -0.00613 0.00782 0.01452 132 4YY 0.00017 -0.00073 0.01200 -0.00201 -0.00377 133 4ZZ 0.00370 0.00669 -0.00848 -0.00560 -0.01197 134 4XY 0.00938 -0.00667 0.00336 -0.00079 -0.00420 135 4XZ 0.00403 -0.00619 -0.00162 0.00110 0.00055 136 4YZ -0.00065 -0.01335 0.00240 -0.00168 0.00092 137 17 H 1S 0.02890 0.11873 -0.05355 -0.01889 -0.06558 138 2S 0.02108 0.12423 -0.05987 -0.04916 -0.10788 139 18 H 1S -0.09801 0.02586 -0.04329 0.04239 0.08359 140 2S -0.09491 0.02507 -0.04676 0.04274 0.10286 141 19 O 1S -0.01644 -0.00226 -0.00292 0.00339 0.00913 142 2S 0.03497 0.00673 0.00601 -0.00398 -0.02173 143 2PX 0.15355 0.06807 0.05099 0.14022 0.09577 144 2PY 0.22689 0.06408 0.03335 0.02714 0.02449 145 2PZ -0.26605 -0.10488 -0.05284 -0.18926 -0.11246 146 3S 0.05340 -0.00878 0.01072 -0.03364 -0.05329 147 3PX 0.11544 0.05277 0.03705 0.10662 0.06941 148 3PY 0.15541 0.04739 0.02443 0.03024 0.02286 149 3PZ -0.18569 -0.07162 -0.03391 -0.12848 -0.09042 150 4XX -0.00406 -0.00093 -0.00257 -0.00356 0.00381 151 4YY -0.01147 -0.00268 -0.00179 -0.00221 -0.00203 152 4ZZ 0.00766 0.00328 0.00291 0.00935 -0.00003 153 4XY -0.00718 -0.00338 -0.00106 -0.00469 -0.00352 154 4XZ -0.00203 -0.00108 0.00090 -0.00013 -0.00308 155 4YZ 0.00738 0.00312 0.00243 0.00626 0.00414 156 20 O 1S 0.01644 0.00226 -0.00292 0.00339 -0.00912 157 2S -0.03498 -0.00673 0.00601 -0.00398 0.02172 158 2PX -0.15359 -0.06806 0.05098 0.14020 -0.09541 159 2PY 0.22689 0.06407 -0.03336 -0.02712 0.02452 160 2PZ 0.26609 0.10487 -0.05283 -0.18923 0.11196 161 3S -0.05341 0.00878 0.01072 -0.03364 0.05325 162 3PX -0.11546 -0.05276 0.03705 0.10661 -0.06911 163 3PY 0.15541 0.04738 -0.02444 -0.03023 0.02289 164 3PZ 0.18571 0.07161 -0.03391 -0.12845 0.09001 165 4XX 0.00406 0.00093 -0.00257 -0.00356 -0.00380 166 4YY 0.01147 0.00268 -0.00179 -0.00220 0.00203 167 4ZZ -0.00766 -0.00327 0.00291 0.00935 0.00004 168 4XY -0.00718 -0.00338 0.00106 0.00469 -0.00350 169 4XZ 0.00203 0.00108 0.00090 -0.00013 0.00308 170 4YZ 0.00738 0.00312 -0.00243 -0.00626 0.00413 171 21 C 1S 0.00000 0.00000 0.00621 0.00533 -0.00001 172 2S 0.00000 0.00000 -0.01557 -0.01467 0.00004 173 2PX 0.00001 0.00000 -0.00821 -0.05049 -0.00007 174 2PY -0.10184 -0.01915 0.00000 0.00000 0.03315 175 2PZ -0.00002 0.00001 0.06962 0.11483 0.00006 176 3S 0.00001 0.00000 -0.01865 -0.01754 0.00004 177 3PX 0.00000 0.00000 0.00535 -0.01870 0.00003 178 3PY -0.00615 0.00208 0.00000 0.00000 0.04267 179 3PZ 0.00000 0.00000 0.01476 0.00288 -0.00002 180 4XX 0.00000 0.00000 -0.00654 -0.01594 -0.00002 181 4YY 0.00000 0.00000 0.00247 0.00582 0.00001 182 4ZZ 0.00000 0.00000 0.00532 0.01159 0.00001 183 4XY 0.01949 0.00618 0.00000 0.00000 0.00524 184 4XZ 0.00000 0.00000 0.00636 0.01628 0.00002 185 4YZ -0.01355 -0.00624 0.00000 0.00000 -0.00904 186 22 H 1S 0.00001 -0.00001 -0.04781 -0.11329 -0.00012 187 2S 0.00001 -0.00001 -0.05322 -0.13724 -0.00022 188 23 H 1S -0.00001 0.00001 0.04453 0.09021 0.00008 189 2S -0.00001 0.00001 0.05239 0.13789 0.00010 41 42 43 44 45 O V V V V Eigenvalues -- -0.19052 -0.00462 0.01543 0.08100 0.10931 1 1 C 1S -0.00218 0.00427 0.00497 -0.02226 0.02043 2 2S 0.00137 -0.01118 -0.00502 0.05014 -0.04526 3 2PX 0.15113 -0.16812 0.23517 0.01648 0.20727 4 2PY -0.02635 0.03586 -0.00129 0.02030 0.01417 5 2PZ -0.07718 0.06517 -0.11311 0.04495 -0.08044 6 3S -0.00284 -0.03433 -0.02703 0.19015 -0.19029 7 3PX 0.13451 -0.22139 0.30277 0.07391 0.33364 8 3PY -0.02428 0.01855 -0.05340 0.04063 -0.07072 9 3PZ -0.07264 0.08807 -0.15218 0.11423 -0.19124 10 4XX 0.00035 -0.00747 -0.00040 -0.00270 0.00383 11 4YY 0.00005 -0.00489 0.00188 0.00452 0.00762 12 4ZZ -0.00355 0.01288 0.00099 -0.00463 -0.00878 13 4XY -0.00615 0.01705 0.01284 -0.00414 0.00698 14 4XZ 0.00249 -0.01013 0.00094 -0.00252 0.00479 15 4YZ 0.00165 -0.00152 -0.00534 -0.00837 -0.00501 16 2 C 1S -0.00528 -0.02783 -0.01042 -0.02659 0.00914 17 2S 0.01909 0.04870 0.04254 0.04839 -0.02014 18 2PX -0.04855 0.29129 0.02507 -0.03291 -0.17704 19 2PY 0.00431 -0.09085 -0.01672 0.08389 0.07812 20 2PZ 0.01283 -0.17752 0.00076 0.01121 0.12585 21 3S -0.02429 0.21203 -0.03622 0.33489 -0.05969 22 3PX -0.02148 0.37340 0.04565 -0.01896 -0.16834 23 3PY 0.02779 -0.10332 -0.00031 0.14691 0.16196 24 3PZ 0.03401 -0.21155 0.02548 0.06730 0.27873 25 4XX -0.00179 -0.00834 -0.00240 -0.00052 0.01077 26 4YY 0.00211 -0.00244 0.00417 -0.00943 -0.00295 27 4ZZ -0.00325 0.00201 -0.00511 0.00484 -0.00555 28 4XY 0.00074 0.00666 -0.00008 -0.00460 -0.00761 29 4XZ 0.01065 -0.00182 0.02051 0.00521 0.01015 30 4YZ -0.00187 -0.00214 -0.00101 0.00181 0.00536 31 3 C 1S -0.00525 -0.02784 0.01039 -0.02659 -0.00914 32 2S 0.01902 0.04873 -0.04250 0.04839 0.02014 33 2PX -0.04910 0.29134 -0.02480 -0.03292 0.17703 34 2PY -0.00448 0.09084 -0.01663 -0.08388 0.07811 35 2PZ 0.01315 -0.17753 -0.00093 0.01120 -0.12584 36 3S -0.02441 0.21193 0.03642 0.33487 0.05966 37 3PX -0.02195 0.37346 -0.04527 -0.01897 0.16839 38 3PY -0.02785 0.10328 -0.00019 -0.14690 0.16199 39 3PZ 0.03425 -0.21153 -0.02570 0.06730 -0.27876 40 4XX -0.00180 -0.00834 0.00239 -0.00052 -0.01077 41 4YY 0.00211 -0.00243 -0.00417 -0.00943 0.00295 42 4ZZ -0.00324 0.00201 0.00511 0.00484 0.00554 43 4XY -0.00074 -0.00666 -0.00009 0.00460 -0.00762 44 4XZ 0.01063 -0.00181 -0.02051 0.00521 -0.01015 45 4YZ 0.00187 0.00214 -0.00100 -0.00181 0.00537 46 4 C 1S -0.00219 0.00427 -0.00497 -0.02227 -0.02043 47 2S 0.00140 -0.01118 0.00501 0.05014 0.04525 48 2PX 0.15072 -0.16794 -0.23532 0.01647 -0.20729 49 2PY 0.02627 -0.03584 -0.00129 -0.02030 0.01419 50 2PZ -0.07709 0.06508 0.11316 0.04496 0.08044 51 3S -0.00291 -0.03432 0.02699 0.19016 0.19026 52 3PX 0.13423 -0.22116 -0.30299 0.07390 -0.33367 53 3PY 0.02413 -0.01848 -0.05339 -0.04063 -0.07068 54 3PZ -0.07250 0.08795 0.15225 0.11424 0.19124 55 4XX 0.00036 -0.00748 0.00040 -0.00270 -0.00383 56 4YY 0.00006 -0.00489 -0.00189 0.00452 -0.00762 57 4ZZ -0.00357 0.01288 -0.00098 -0.00463 0.00878 58 4XY 0.00618 -0.01706 0.01282 0.00414 0.00698 59 4XZ 0.00250 -0.01013 -0.00095 -0.00252 -0.00479 60 4YZ -0.00166 0.00152 -0.00534 0.00837 -0.00501 61 5 H 1S -0.00750 0.01415 0.01209 -0.03186 0.00848 62 2S 0.00227 0.06322 0.04541 -0.35477 0.11108 63 6 H 1S -0.00756 0.01416 -0.01208 -0.03186 -0.00848 64 2S 0.00216 0.06326 -0.04533 -0.35477 -0.11104 65 7 C 1S 0.01540 0.01251 0.04276 -0.03551 -0.05562 66 2S -0.03326 -0.03728 -0.09869 0.06352 0.11711 67 2PX 0.21249 0.14624 0.24264 -0.04331 -0.03571 68 2PY -0.06648 -0.02699 -0.07026 0.09702 0.10481 69 2PZ -0.19725 -0.09809 -0.23166 -0.07923 0.06543 70 3S -0.09781 -0.00902 -0.17570 0.51317 0.46456 71 3PX 0.16597 0.16551 0.37692 -0.06512 -0.12666 72 3PY -0.06742 -0.00701 -0.21104 0.23037 0.23583 73 3PZ -0.13170 -0.10716 -0.15620 -0.15867 -0.12284 74 4XX -0.01088 0.00742 0.00214 -0.00634 -0.01314 75 4YY -0.00048 -0.00140 0.00199 0.00073 0.00058 76 4ZZ 0.01340 0.00071 0.00930 -0.00030 -0.00214 77 4XY -0.01254 -0.01300 0.01123 0.00282 0.00085 78 4XZ -0.00001 -0.01008 0.00279 -0.00198 -0.00468 79 4YZ 0.01079 0.01229 -0.01048 0.00173 -0.00008 80 8 H 1S 0.02325 -0.03622 0.06703 -0.00914 -0.03290 81 2S 0.06021 -0.08369 0.30326 -0.61197 -0.55369 82 9 C 1S 0.01540 0.01254 -0.04275 -0.03551 0.05561 83 2S -0.03325 -0.03736 0.09865 0.06353 -0.11707 84 2PX 0.21263 0.14648 -0.24251 -0.04331 0.03574 85 2PY 0.06650 0.02707 -0.07025 -0.09702 0.10482 86 2PZ -0.19743 -0.09832 0.23157 -0.07922 -0.06532 87 3S -0.09783 -0.00912 0.17565 0.51313 -0.46457 88 3PX 0.16608 0.16584 -0.37676 -0.06514 0.12680 89 3PY 0.06752 0.00721 -0.21104 -0.23039 0.23583 90 3PZ -0.13181 -0.10729 0.15609 -0.15866 0.12306 91 4XX -0.01090 0.00742 -0.00214 -0.00634 0.01313 92 4YY -0.00048 -0.00140 -0.00199 0.00073 -0.00058 93 4ZZ 0.01341 0.00072 -0.00930 -0.00030 0.00214 94 4XY 0.01253 0.01299 0.01124 -0.00282 0.00085 95 4XZ 0.00001 -0.01007 -0.00280 -0.00198 0.00468 96 4YZ -0.01078 -0.01228 -0.01049 -0.00173 -0.00007 97 10 H 1S 0.02337 -0.03616 -0.06706 -0.00914 0.03293 98 2S 0.06041 -0.08340 -0.30332 -0.61197 0.55401 99 11 H 1S 0.01007 -0.01404 -0.01526 -0.03105 0.01494 100 2S 0.00755 -0.06144 -0.01900 -0.43940 0.14706 101 12 H 1S 0.01003 -0.01405 0.01526 -0.03105 -0.01495 102 2S 0.00745 -0.06147 0.01898 -0.43943 -0.14704 103 13 C 1S -0.01252 0.00843 0.01423 -0.05479 0.02467 104 2S 0.02809 -0.02007 -0.02701 0.07344 -0.02678 105 2PX 0.04467 -0.00878 -0.03097 -0.02566 -0.01205 106 2PY -0.00139 -0.02694 0.02454 -0.06470 0.06936 107 2PZ 0.02155 -0.03614 -0.04197 -0.12766 0.00597 108 3S 0.08922 -0.04306 -0.14080 0.81086 -0.42653 109 3PX 0.00912 -0.01203 -0.00957 -0.07739 0.03846 110 3PY -0.02202 -0.01269 0.05869 -0.21436 0.15336 111 3PZ 0.02237 -0.05434 -0.04671 -0.32517 0.01137 112 4XX -0.00537 0.01872 0.00160 -0.00644 0.01585 113 4YY 0.00279 -0.00610 -0.00038 0.00135 -0.00291 114 4ZZ 0.00250 -0.01172 0.00114 -0.00734 -0.00782 115 4XY -0.00045 -0.00090 0.00141 -0.00219 -0.00004 116 4XZ 0.00228 0.00405 -0.00231 0.00375 0.00003 117 4YZ -0.00074 0.00588 0.00174 -0.00940 0.00333 118 14 H 1S 0.00775 -0.02716 0.00747 -0.03821 -0.02884 119 2S -0.00153 -0.12745 0.03819 -0.80722 0.15981 120 15 H 1S -0.02478 0.05664 0.00840 -0.01520 0.06044 121 2S -0.07236 0.17610 0.08811 -0.38035 0.35268 122 16 C 1S -0.01254 0.00844 -0.01422 -0.05479 -0.02470 123 2S 0.02811 -0.02009 0.02699 0.07344 0.02681 124 2PX 0.04455 -0.00881 0.03098 -0.02566 0.01194 125 2PY 0.00137 0.02692 0.02456 0.06471 0.06937 126 2PZ 0.02166 -0.03618 0.04194 -0.12765 -0.00592 127 3S 0.08942 -0.04316 0.14075 0.81085 0.42692 128 3PX 0.00907 -0.01207 0.00958 -0.07741 -0.03878 129 3PY 0.02198 0.01263 0.05870 0.21439 0.15348 130 3PZ 0.02242 -0.05438 0.04666 -0.32515 -0.01124 131 4XX -0.00534 0.01872 -0.00158 -0.00644 -0.01586 132 4YY 0.00279 -0.00610 0.00038 0.00135 0.00291 133 4ZZ 0.00247 -0.01172 -0.00115 -0.00734 0.00782 134 4XY 0.00044 0.00090 0.00141 0.00219 -0.00003 135 4XZ 0.00228 0.00405 0.00232 0.00375 -0.00002 136 4YZ 0.00074 -0.00588 0.00173 0.00940 0.00333 137 17 H 1S 0.00761 -0.02714 -0.00750 -0.03821 0.02886 138 2S -0.00176 -0.12740 -0.03832 -0.80723 -0.15973 139 18 H 1S -0.02460 0.05664 -0.00835 -0.01520 -0.06049 140 2S -0.07215 0.17614 -0.08791 -0.38035 -0.35336 141 19 O 1S -0.00441 0.00331 -0.01724 0.00686 0.04750 142 2S 0.00534 -0.00140 0.03496 -0.00025 -0.08542 143 2PX -0.15708 -0.03343 -0.06699 0.00118 -0.01754 144 2PY 0.01654 0.00731 -0.04077 0.00028 0.07656 145 2PZ 0.22755 0.08487 0.07229 0.02208 -0.01641 146 3S 0.01795 -0.05579 0.11881 -0.09209 -0.47760 147 3PX -0.13742 -0.02798 -0.04515 0.01875 -0.09595 148 3PY 0.02176 0.02280 -0.03194 -0.02891 0.13528 149 3PZ 0.18723 0.09184 0.10368 0.03330 -0.01803 150 4XX -0.00401 -0.00160 -0.01856 0.00836 0.02608 151 4YY -0.00254 0.00198 -0.00010 0.00586 0.00079 152 4ZZ -0.00013 0.00502 0.00519 0.00616 0.01171 153 4XY 0.00710 -0.00057 0.00178 -0.00426 0.00240 154 4XZ -0.00124 0.00053 -0.00292 0.00252 0.00577 155 4YZ -0.00379 0.00122 -0.00134 -0.00270 -0.00049 156 20 O 1S -0.00443 0.00330 0.01725 0.00686 -0.04748 157 2S 0.00538 -0.00136 -0.03496 -0.00026 0.08539 158 2PX -0.15729 -0.03351 0.06696 0.00118 0.01762 159 2PY -0.01651 -0.00728 -0.04076 -0.00028 0.07653 160 2PZ 0.22778 0.08495 -0.07224 0.02207 0.01645 161 3S 0.01807 -0.05569 -0.11887 -0.09211 0.47741 162 3PX -0.13757 -0.02803 0.04513 0.01875 0.09607 163 3PY -0.02172 -0.02277 -0.03196 0.02890 0.13522 164 3PZ 0.18741 0.09195 -0.10361 0.03329 0.01809 165 4XX -0.00402 -0.00162 0.01856 0.00836 -0.02608 166 4YY -0.00253 0.00199 0.00010 0.00586 -0.00079 167 4ZZ -0.00013 0.00502 -0.00519 0.00616 -0.01171 168 4XY -0.00711 0.00057 0.00178 0.00427 0.00240 169 4XZ -0.00123 0.00053 0.00292 0.00252 -0.00577 170 4YZ 0.00380 -0.00122 -0.00134 0.00270 -0.00049 171 21 C 1S 0.01259 0.00371 0.00000 -0.02420 0.00000 172 2S -0.03916 -0.00991 0.00000 0.04995 0.00000 173 2PX 0.06703 -0.00601 -0.00001 -0.00156 0.00001 174 2PY 0.00004 0.00005 -0.11144 -0.00001 0.23888 175 2PZ -0.05253 0.01233 0.00000 0.01880 0.00000 176 3S -0.04481 -0.01625 0.00000 0.26744 0.00001 177 3PX -0.03406 -0.01235 -0.00001 0.04384 0.00002 178 3PY 0.00005 0.00008 -0.17668 -0.00002 0.61367 179 3PZ 0.02466 -0.02000 -0.00002 0.07385 0.00003 180 4XX 0.01672 0.00258 0.00000 -0.00503 0.00000 181 4YY -0.00645 -0.00085 0.00000 -0.00201 0.00000 182 4ZZ -0.00609 0.00135 0.00000 -0.00245 0.00000 183 4XY 0.00001 0.00001 -0.01134 0.00000 0.01855 184 4XZ -0.01481 -0.00080 0.00000 -0.00336 0.00000 185 4YZ -0.00001 0.00000 0.00442 0.00000 0.00613 186 22 H 1S 0.10157 0.00931 0.00000 -0.00453 -0.00001 187 2S 0.20300 0.04207 0.00001 -0.11443 -0.00003 188 23 H 1S -0.06860 -0.00370 0.00000 -0.01650 -0.00001 189 2S -0.08053 -0.00140 0.00001 -0.25699 -0.00002 46 47 48 49 50 V V V V V Eigenvalues -- 0.11267 0.11965 0.13058 0.13383 0.14567 1 1 C 1S -0.01382 0.03206 0.02476 0.00695 0.00054 2 2S 0.02301 -0.05366 -0.02325 -0.00431 0.01582 3 2PX 0.05349 -0.07396 -0.01663 0.10048 -0.15145 4 2PY 0.00398 -0.07117 -0.06042 -0.03909 -0.03833 5 2PZ 0.02440 -0.10532 -0.09647 -0.08508 0.01521 6 3S 0.16805 -0.61259 -0.45494 -0.15560 -0.26818 7 3PX 0.08527 -0.08287 -0.08803 0.10822 -0.25753 8 3PY 0.04179 -0.22514 -0.11318 0.09494 0.05011 9 3PZ 0.04899 -0.22030 -0.18099 -0.22146 0.04476 10 4XX -0.00471 0.00251 0.00057 0.00572 0.00037 11 4YY 0.00299 -0.00255 0.00086 -0.00496 -0.00778 12 4ZZ -0.00339 0.00061 0.00590 0.00181 0.00591 13 4XY -0.00455 0.00162 0.00314 0.00428 -0.00404 14 4XZ 0.00051 0.00226 0.00385 0.00438 -0.00349 15 4YZ -0.00342 0.00883 0.01199 -0.00337 0.00295 16 2 C 1S 0.00073 0.01271 0.02934 0.03312 0.00926 17 2S -0.00706 -0.02569 -0.04277 -0.04902 -0.01062 18 2PX 0.00273 -0.05740 -0.02775 -0.10624 0.09216 19 2PY 0.03239 -0.05325 -0.09085 -0.11853 -0.12976 20 2PZ 0.02942 0.00672 0.00141 0.06319 -0.06819 21 3S 0.03735 -0.13506 -0.42106 -0.60987 -0.21400 22 3PX -0.10420 -0.09750 -0.04137 -0.20850 0.16330 23 3PY 0.12204 -0.17198 -0.28534 -0.36166 -0.41645 24 3PZ 0.08986 0.14257 0.09922 -0.05629 -0.06586 25 4XX -0.00616 -0.00254 -0.00028 0.01177 -0.00480 26 4YY 0.00152 0.00837 0.01058 -0.00097 0.00369 27 4ZZ 0.00385 -0.00194 -0.00336 -0.00411 0.00137 28 4XY -0.00611 -0.00277 -0.00005 -0.00301 0.01106 29 4XZ -0.00073 -0.00457 -0.00074 -0.00075 -0.00220 30 4YZ 0.00886 -0.00204 -0.00200 -0.00261 -0.00308 31 3 C 1S 0.00073 0.01271 0.02934 -0.03311 -0.00925 32 2S -0.00705 -0.02569 -0.04276 0.04901 0.01061 33 2PX 0.00283 -0.05737 -0.02775 0.10623 -0.09216 34 2PY -0.03233 0.05326 0.09085 -0.11855 -0.12976 35 2PZ 0.02934 0.00670 0.00141 -0.06318 0.06819 36 3S 0.03736 -0.13502 -0.42104 0.60978 0.21397 37 3PX -0.10411 -0.09745 -0.04135 0.20844 -0.16331 38 3PY -0.12190 0.17200 0.28529 -0.36168 -0.41645 39 3PZ 0.08966 0.14255 0.09925 0.05630 0.06584 40 4XX -0.00616 -0.00254 -0.00028 -0.01177 0.00480 41 4YY 0.00152 0.00837 0.01058 0.00097 -0.00370 42 4ZZ 0.00385 -0.00194 -0.00336 0.00412 -0.00137 43 4XY 0.00611 0.00278 0.00005 -0.00301 0.01106 44 4XZ -0.00073 -0.00457 -0.00074 0.00075 0.00220 45 4YZ -0.00885 0.00204 0.00200 -0.00261 -0.00308 46 4 C 1S -0.01383 0.03206 0.02476 -0.00696 -0.00055 47 2S 0.02304 -0.05365 -0.02325 0.00431 -0.01581 48 2PX 0.05336 -0.07397 -0.01662 -0.10048 0.15144 49 2PY -0.00397 0.07118 0.06042 -0.03909 -0.03837 50 2PZ 0.02445 -0.10531 -0.09648 0.08510 -0.01519 51 3S 0.16818 -0.61254 -0.45493 0.15572 0.26834 52 3PX 0.08505 -0.08287 -0.08801 -0.10818 0.25755 53 3PY -0.04183 0.22516 0.11323 0.09490 0.05002 54 3PZ 0.04909 -0.22025 -0.18102 0.22151 -0.04471 55 4XX -0.00472 0.00251 0.00057 -0.00572 -0.00037 56 4YY 0.00298 -0.00255 0.00086 0.00496 0.00778 57 4ZZ -0.00339 0.00061 0.00590 -0.00181 -0.00591 58 4XY 0.00455 -0.00162 -0.00314 0.00428 -0.00404 59 4XZ 0.00051 0.00226 0.00385 -0.00438 0.00349 60 4YZ 0.00342 -0.00883 -0.01199 -0.00337 0.00295 61 5 H 1S -0.01648 0.02478 0.05260 0.01455 -0.00740 62 2S -0.24865 0.75344 0.57825 0.20831 0.19647 63 6 H 1S -0.01648 0.02478 0.05260 -0.01456 0.00738 64 2S -0.24869 0.75339 0.57828 -0.20845 -0.19665 65 7 C 1S 0.01700 -0.01317 -0.02091 0.03533 0.01290 66 2S -0.05186 -0.00329 0.05864 -0.04740 -0.00550 67 2PX -0.07322 -0.07869 0.02218 -0.07286 0.23358 68 2PY 0.01143 0.06192 0.03948 -0.01373 0.04605 69 2PZ -0.13404 -0.06384 -0.05428 0.17414 -0.03255 70 3S -0.07509 0.37149 0.28524 -0.59092 -0.34562 71 3PX -0.28639 -0.09069 -0.03601 0.03194 0.45482 72 3PY -0.05783 0.19989 0.14689 -0.06462 0.27755 73 3PZ -0.28786 -0.14005 -0.10153 0.54845 0.03770 74 4XX 0.00935 0.00469 -0.00385 0.00530 0.00113 75 4YY -0.01160 -0.00397 0.00450 0.00683 0.00836 76 4ZZ -0.00143 -0.00129 -0.00116 -0.00195 0.00141 77 4XY 0.01160 0.00848 0.00101 -0.00189 0.01042 78 4XZ 0.01183 0.00135 -0.00166 0.00686 -0.00628 79 4YZ 0.01586 0.00298 0.00351 0.00923 0.00109 80 8 H 1S -0.03778 -0.02222 -0.01707 0.00600 -0.02942 81 2S -0.34375 -0.46930 -0.37508 0.74642 0.07271 82 9 C 1S 0.01704 -0.01316 -0.02091 -0.03533 -0.01290 83 2S -0.05193 -0.00330 0.05865 0.04740 0.00549 84 2PX -0.07318 -0.07867 0.02215 0.07285 -0.23356 85 2PY -0.01136 -0.06191 -0.03947 -0.01372 0.04605 86 2PZ -0.13408 -0.06386 -0.05430 -0.17412 0.03257 87 3S -0.07540 0.37145 0.28531 0.59092 0.34562 88 3PX -0.28628 -0.09067 -0.03609 -0.03195 -0.45475 89 3PY 0.05799 -0.19986 -0.14684 -0.06458 0.27753 90 3PZ -0.28778 -0.14007 -0.10159 -0.54841 -0.03763 91 4XX 0.00936 0.00469 -0.00385 -0.00530 -0.00113 92 4YY -0.01160 -0.00397 0.00450 -0.00683 -0.00836 93 4ZZ -0.00143 -0.00129 -0.00116 0.00195 -0.00141 94 4XY -0.01160 -0.00848 -0.00101 -0.00189 0.01042 95 4XZ 0.01184 0.00135 -0.00166 -0.00686 0.00628 96 4YZ -0.01586 -0.00298 -0.00351 0.00923 0.00109 97 10 H 1S -0.03776 -0.02222 -0.01707 -0.00599 0.02942 98 2S -0.34339 -0.46927 -0.37514 -0.74636 -0.07266 99 11 H 1S 0.00517 0.02757 0.03574 0.00927 -0.03401 100 2S -0.10579 0.34550 0.59671 -0.69732 -0.59360 101 12 H 1S 0.00516 0.02757 0.03574 -0.00927 0.03400 102 2S -0.10593 0.34550 0.59677 0.69734 0.59356 103 13 C 1S 0.03720 -0.00445 -0.00012 -0.05304 0.02587 104 2S -0.04923 -0.01089 -0.00892 0.03704 -0.04198 105 2PX 0.17727 0.00089 0.01685 -0.01342 -0.01036 106 2PY 0.03666 -0.02100 -0.01264 -0.02199 -0.05923 107 2PZ -0.04588 -0.09442 -0.03332 -0.12573 0.01918 108 3S -0.60878 0.20213 0.10612 1.06625 -0.28391 109 3PX 0.50181 0.04398 0.02174 -0.03292 0.03864 110 3PY 0.19712 -0.09721 -0.09894 0.15694 -0.09419 111 3PZ -0.14719 -0.25353 -0.09435 -0.36940 0.11251 112 4XX 0.01385 -0.00187 -0.00191 0.00087 -0.00496 113 4YY -0.00151 -0.00271 -0.00097 -0.00549 0.01002 114 4ZZ -0.00322 0.00172 0.00367 -0.00710 0.00089 115 4XY 0.01042 0.00389 0.00526 -0.00117 0.00028 116 4XZ -0.00728 0.00488 0.00346 0.00107 -0.00277 117 4YZ -0.00676 -0.00113 0.00426 0.00405 -0.00401 118 14 H 1S -0.03528 -0.01134 0.00884 -0.01977 0.00599 119 2S -0.07440 -0.38629 -0.13301 -0.74431 0.17931 120 15 H 1S 0.07123 0.00059 -0.00345 0.00931 -0.01436 121 2S 1.01694 0.05261 0.03065 -0.22168 0.01450 122 16 C 1S 0.03718 -0.00445 -0.00012 0.05304 -0.02588 123 2S -0.04921 -0.01089 -0.00892 -0.03703 0.04198 124 2PX 0.17727 0.00088 0.01684 0.01344 0.01040 125 2PY -0.03662 0.02101 0.01264 -0.02200 -0.05922 126 2PZ -0.04591 -0.09441 -0.03331 0.12573 -0.01920 127 3S -0.60849 0.20212 0.10609 -1.06622 0.28391 128 3PX 0.50176 0.04395 0.02171 0.03299 -0.03854 129 3PY -0.19702 0.09724 0.09894 0.15693 -0.09418 130 3PZ -0.14729 -0.25351 -0.09432 0.36940 -0.11254 131 4XX 0.01384 -0.00187 -0.00191 -0.00088 0.00496 132 4YY -0.00151 -0.00271 -0.00097 0.00549 -0.01002 133 4ZZ -0.00322 0.00172 0.00366 0.00710 -0.00089 134 4XY -0.01042 -0.00389 -0.00526 -0.00117 0.00028 135 4XZ -0.00729 0.00488 0.00346 -0.00107 0.00276 136 4YZ 0.00676 0.00113 -0.00426 0.00406 -0.00401 137 17 H 1S -0.03526 -0.01133 0.00885 0.01976 -0.00600 138 2S -0.07453 -0.38626 -0.13297 0.74426 -0.17939 139 18 H 1S 0.07120 0.00058 -0.00345 -0.00930 0.01437 140 2S 1.01672 0.05256 0.03063 0.22171 -0.01433 141 19 O 1S -0.03292 0.00749 0.00927 0.00800 0.05795 142 2S 0.05655 -0.01017 0.00259 -0.00241 -0.07432 143 2PX -0.12576 -0.01541 -0.02868 -0.00989 -0.13113 144 2PY -0.04959 0.00428 0.01263 -0.00670 0.06194 145 2PZ -0.06872 -0.01380 0.01910 -0.07478 0.03526 146 3S 0.38806 -0.12545 -0.13520 -0.15740 -0.76443 147 3PX -0.19663 0.02363 -0.07924 0.00786 -0.18147 148 3PY -0.11228 0.04964 0.01413 0.04137 0.18703 149 3PZ -0.12238 0.03476 0.01693 -0.09063 0.05701 150 4XX -0.01110 -0.00457 0.01304 0.00731 0.02296 151 4YY -0.00518 -0.00069 0.00834 0.00478 0.01415 152 4ZZ -0.00699 0.00600 0.00611 -0.00119 0.02700 153 4XY 0.00013 -0.00287 -0.00520 -0.00271 0.00141 154 4XZ 0.00288 -0.00842 0.00777 -0.00385 0.00705 155 4YZ 0.00217 -0.00110 0.00023 -0.00053 -0.00259 156 20 O 1S -0.03294 0.00749 0.00926 -0.00800 -0.05794 157 2S 0.05660 -0.01015 0.00261 0.00241 0.07430 158 2PX -0.12575 -0.01540 -0.02866 0.00990 0.13115 159 2PY 0.04964 -0.00427 -0.01262 -0.00670 0.06192 160 2PZ -0.06870 -0.01379 0.01910 0.07477 -0.03524 161 3S 0.38832 -0.12538 -0.13504 0.15739 0.76433 162 3PX -0.19657 0.02365 -0.07921 -0.00785 0.18151 163 3PY 0.11237 -0.04962 -0.01409 0.04135 0.18699 164 3PZ -0.12236 0.03477 0.01693 0.09063 -0.05696 165 4XX -0.01112 -0.00457 0.01304 -0.00731 -0.02296 166 4YY -0.00518 -0.00069 0.00834 -0.00478 -0.01415 167 4ZZ -0.00699 0.00600 0.00611 0.00119 -0.02700 168 4XY -0.00013 0.00287 0.00520 -0.00271 0.00142 169 4XZ 0.00288 -0.00842 0.00776 0.00385 -0.00706 170 4YZ -0.00217 0.00110 -0.00023 -0.00053 -0.00258 171 21 C 1S -0.00316 0.05427 -0.10123 0.00000 0.00000 172 2S 0.00895 -0.08097 0.16327 0.00000 -0.00001 173 2PX 0.02711 -0.21287 0.19170 0.00000 -0.00002 174 2PY 0.00007 0.00002 0.00003 0.06784 0.30593 175 2PZ 0.00867 -0.11620 0.03260 0.00000 -0.00001 176 3S 0.06194 -0.97835 1.52615 0.00000 -0.00008 177 3PX 0.06518 -0.63868 0.48909 -0.00001 -0.00005 178 3PY 0.00018 0.00006 0.00008 0.13624 0.81915 179 3PZ 0.00312 -0.33950 0.10246 0.00001 -0.00003 180 4XX 0.00534 0.00214 -0.00665 0.00000 0.00000 181 4YY -0.00963 -0.00043 -0.00381 0.00000 0.00000 182 4ZZ 0.00111 0.01277 -0.01111 0.00000 0.00000 183 4XY 0.00001 0.00000 0.00000 0.00363 0.01786 184 4XZ 0.00215 -0.00488 0.00182 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 -0.00546 0.01540 186 22 H 1S 0.01689 0.04024 -0.03994 0.00000 0.00000 187 2S -0.05523 0.79019 -1.13743 0.00002 0.00005 188 23 H 1S 0.02152 0.03789 -0.05358 0.00000 0.00001 189 2S -0.02150 1.01248 -0.97476 -0.00001 0.00011 51 52 53 54 55 V V V V V Eigenvalues -- 0.15450 0.16965 0.17165 0.17519 0.18002 1 1 C 1S -0.01638 0.04664 -0.02164 0.03045 0.01229 2 2S 0.01240 -0.06372 0.03368 -0.05118 0.02413 3 2PX 0.00408 -0.02737 -0.01576 0.00052 -0.03378 4 2PY 0.03526 -0.05578 0.03170 -0.05933 -0.03637 5 2PZ 0.00914 -0.08515 0.00799 -0.01686 -0.08869 6 3S 0.32961 -0.90869 0.32170 -0.52033 -0.33664 7 3PX 0.03713 -0.13773 -0.00775 0.02153 -0.08918 8 3PY 0.18546 -0.00772 0.13106 -0.27126 -0.13033 9 3PZ 0.03148 -0.32735 -0.01883 -0.02341 -0.14666 10 4XX 0.00118 0.00187 -0.00199 0.00391 -0.00258 11 4YY 0.00075 -0.00015 0.00345 -0.00457 0.00514 12 4ZZ -0.00532 0.00328 -0.00519 0.00215 0.00789 13 4XY -0.00299 -0.00103 0.00294 -0.00875 0.00001 14 4XZ -0.00500 0.00126 -0.00382 0.00320 0.00111 15 4YZ 0.00219 -0.00103 -0.00154 -0.00329 0.00655 16 2 C 1S 0.03875 0.02863 0.04014 -0.07657 -0.01476 17 2S -0.06678 -0.02467 -0.04736 0.08630 0.03576 18 2PX -0.03502 -0.03415 0.03620 -0.11279 -0.00569 19 2PY -0.03046 -0.14310 -0.00846 0.06736 0.00100 20 2PZ 0.03284 0.05727 0.03562 -0.03704 -0.02026 21 3S -0.55891 -0.61043 -0.70181 1.35266 0.17867 22 3PX -0.14155 -0.00673 0.14221 -0.28879 -0.01985 23 3PY -0.20838 -0.38631 0.01345 0.23090 0.04150 24 3PZ 0.02796 0.27391 0.09451 -0.10212 -0.03400 25 4XX 0.00245 0.00113 0.00289 -0.00415 -0.01038 26 4YY -0.00340 0.00825 -0.00323 -0.00281 0.00551 27 4ZZ 0.00726 -0.00251 0.00818 -0.00837 0.00292 28 4XY -0.00531 0.00537 -0.00067 -0.00396 -0.00650 29 4XZ 0.00004 -0.00373 0.00169 -0.00430 0.00254 30 4YZ 0.00441 0.00873 0.00160 -0.00135 -0.00440 31 3 C 1S 0.03875 -0.02862 0.04015 -0.07657 -0.01476 32 2S -0.06678 0.02466 -0.04737 0.08631 0.03578 33 2PX -0.03502 0.03413 0.03619 -0.11278 -0.00570 34 2PY 0.03050 -0.14310 0.00851 -0.06736 -0.00102 35 2PZ 0.03284 -0.05725 0.03564 -0.03704 -0.02024 36 3S -0.55901 0.61022 -0.70198 1.35270 0.17864 37 3PX -0.14149 0.00668 0.14220 -0.28876 -0.01982 38 3PY 0.20845 -0.38628 -0.01330 -0.23092 -0.04163 39 3PZ 0.02798 -0.27388 0.09458 -0.10212 -0.03394 40 4XX 0.00245 -0.00113 0.00289 -0.00415 -0.01038 41 4YY -0.00340 -0.00825 -0.00322 -0.00281 0.00551 42 4ZZ 0.00726 0.00251 0.00818 -0.00837 0.00292 43 4XY 0.00531 0.00537 0.00067 0.00396 0.00650 44 4XZ 0.00003 0.00373 0.00169 -0.00431 0.00254 45 4YZ -0.00441 0.00873 -0.00160 0.00135 0.00440 46 4 C 1S -0.01638 -0.04664 -0.02163 0.03045 0.01230 47 2S 0.01240 0.06373 0.03367 -0.05119 0.02410 48 2PX 0.00406 0.02735 -0.01578 0.00052 -0.03377 49 2PY -0.03524 -0.05579 -0.03168 0.05933 0.03638 50 2PZ 0.00913 0.08514 0.00797 -0.01684 -0.08870 51 3S 0.32950 0.90872 0.32145 -0.52034 -0.33676 52 3PX 0.03706 0.13773 -0.00779 0.02154 -0.08921 53 3PY -0.18544 -0.00776 -0.13108 0.27127 0.13039 54 3PZ 0.03142 0.32733 -0.01888 -0.02338 -0.14676 55 4XX 0.00118 -0.00187 -0.00199 0.00391 -0.00258 56 4YY 0.00075 0.00015 0.00345 -0.00457 0.00515 57 4ZZ -0.00531 -0.00328 -0.00519 0.00216 0.00789 58 4XY 0.00299 -0.00103 -0.00294 0.00875 -0.00001 59 4XZ -0.00500 -0.00126 -0.00382 0.00320 0.00111 60 4YZ -0.00219 -0.00103 0.00154 0.00329 -0.00655 61 5 H 1S -0.01828 0.02215 -0.02947 0.00959 0.03451 62 2S -0.27532 0.76882 -0.23454 0.42943 0.44763 63 6 H 1S -0.01828 -0.02215 -0.02946 0.00959 0.03452 64 2S -0.27519 -0.76882 -0.23437 0.42941 0.44780 65 7 C 1S -0.02121 -0.02740 0.02073 -0.01731 0.04299 66 2S 0.02517 0.04256 -0.03567 0.03955 -0.05434 67 2PX 0.12080 -0.09872 -0.00918 0.09304 -0.01686 68 2PY 0.00867 -0.01003 -0.05547 0.04545 -0.10255 69 2PZ 0.16115 -0.05953 0.03298 0.09170 0.04326 70 3S 0.21107 0.33517 -0.28813 0.16540 -0.81941 71 3PX 0.35934 -0.27940 -0.01183 0.20662 -0.05423 72 3PY 0.10536 0.11301 -0.09447 0.06267 -0.41608 73 3PZ 0.38976 -0.26559 0.08946 0.18700 0.11570 74 4XX -0.00626 -0.00131 0.00263 -0.00338 0.00194 75 4YY 0.00762 -0.01122 0.00107 0.00394 -0.00580 76 4ZZ -0.00235 -0.00077 0.00288 0.00047 0.00628 77 4XY -0.00772 -0.00446 -0.00419 -0.01254 0.00308 78 4XZ -0.01025 0.00107 0.00210 -0.00986 0.01423 79 4YZ -0.02215 -0.00518 0.00051 -0.01221 -0.00690 80 8 H 1S 0.04301 -0.00061 0.02144 0.03365 0.07034 81 2S 0.40004 -0.48695 0.35876 0.12579 0.82439 82 9 C 1S -0.02120 0.02741 0.02073 -0.01730 0.04299 83 2S 0.02515 -0.04257 -0.03566 0.03954 -0.05435 84 2PX 0.12083 0.09872 -0.00917 0.09303 -0.01688 85 2PY -0.00868 -0.01001 0.05546 -0.04545 0.10254 86 2PZ 0.16115 0.05955 0.03297 0.09171 0.04328 87 3S 0.21092 -0.33528 -0.28811 0.16528 -0.81939 88 3PX 0.35942 0.27940 -0.01184 0.20662 -0.05426 89 3PY -0.10542 0.11304 0.09440 -0.06271 0.41613 90 3PZ 0.38979 0.26564 0.08941 0.18703 0.11570 91 4XX -0.00626 0.00131 0.00263 -0.00337 0.00194 92 4YY 0.00762 0.01122 0.00106 0.00394 -0.00580 93 4ZZ -0.00235 0.00077 0.00288 0.00047 0.00628 94 4XY 0.00771 -0.00446 0.00419 0.01254 -0.00308 95 4XZ -0.01025 -0.00107 0.00210 -0.00986 0.01423 96 4YZ 0.02215 -0.00517 -0.00050 0.01221 0.00690 97 10 H 1S 0.04301 0.00062 0.02144 0.03365 0.07035 98 2S 0.40014 0.48712 0.35867 0.12586 0.82442 99 11 H 1S -0.00681 -0.05584 -0.00737 -0.03199 0.01183 100 2S 0.46494 -0.83265 0.25672 -0.79418 -0.11476 101 12 H 1S -0.00682 0.05584 -0.00739 -0.03199 0.01183 102 2S 0.46478 0.83278 0.25642 -0.79412 -0.11461 103 13 C 1S -0.01074 0.05985 -0.03682 0.05101 -0.02087 104 2S 0.02906 -0.06970 0.04096 -0.04430 0.02060 105 2PX 0.16780 0.00201 0.04062 0.02764 -0.05109 106 2PY 0.01197 -0.10932 -0.04030 0.07652 -0.03205 107 2PZ -0.10788 0.02448 -0.01904 -0.08719 -0.11749 108 3S 0.06444 -0.95760 0.64334 -0.93471 0.43657 109 3PX 0.38125 -0.03160 0.19218 -0.05676 -0.02927 110 3PY -0.08430 -0.26326 -0.22640 0.37257 -0.11589 111 3PZ -0.28505 0.12397 0.02794 -0.31537 -0.33896 112 4XX -0.00287 -0.00092 -0.00004 0.00075 0.00760 113 4YY 0.00658 0.01881 0.00260 -0.00025 -0.00021 114 4ZZ -0.00428 -0.00749 -0.00907 0.01053 -0.01175 115 4XY 0.00818 -0.00199 0.00511 -0.00843 -0.00144 116 4XZ -0.00306 -0.00185 -0.00618 0.00950 0.00332 117 4YZ -0.00235 -0.00191 0.00157 -0.01453 -0.00899 118 14 H 1S -0.02560 -0.01225 -0.01914 -0.01215 -0.06973 119 2S -0.58076 0.31289 -0.39278 0.08066 -0.69656 120 15 H 1S 0.02813 0.00543 0.02549 -0.01991 0.02740 121 2S 0.59855 0.20447 -0.04728 0.47482 -0.12253 122 16 C 1S -0.01073 -0.05986 -0.03680 0.05102 -0.02086 123 2S 0.02906 0.06971 0.04094 -0.04431 0.02059 124 2PX 0.16779 -0.00200 0.04063 0.02764 -0.05108 125 2PY -0.01195 -0.10932 0.04033 -0.07650 0.03207 126 2PZ -0.10789 -0.02451 -0.01904 -0.08718 -0.11751 127 3S 0.06434 0.95778 0.64309 -0.93501 0.43631 128 3PX 0.38120 0.03165 0.19224 -0.05680 -0.02927 129 3PY 0.08434 -0.26319 0.22644 -0.37245 0.11601 130 3PZ -0.28510 -0.12405 0.02794 -0.31537 -0.33906 131 4XX -0.00287 0.00092 -0.00004 0.00075 0.00761 132 4YY 0.00658 -0.01881 0.00260 -0.00025 -0.00021 133 4ZZ -0.00428 0.00748 -0.00907 0.01053 -0.01175 134 4XY -0.00818 -0.00199 -0.00511 0.00843 0.00144 135 4XZ -0.00306 0.00185 -0.00618 0.00951 0.00331 136 4YZ 0.00235 -0.00191 -0.00157 0.01453 0.00899 137 17 H 1S -0.02560 0.01224 -0.01914 -0.01215 -0.06974 138 2S -0.58077 -0.31310 -0.39273 0.08074 -0.69663 139 18 H 1S 0.02812 -0.00542 0.02549 -0.01990 0.02741 140 2S 0.59854 -0.20444 -0.04716 0.47490 -0.12240 141 19 O 1S 0.04129 -0.02955 0.00050 0.02128 -0.06014 142 2S -0.06296 0.02367 -0.00528 -0.03269 0.07899 143 2PX 0.14670 0.09038 -0.05080 0.07104 0.00159 144 2PY 0.05486 -0.04948 0.02085 0.03343 -0.15636 145 2PZ 0.06711 0.00661 0.04651 0.10617 -0.04967 146 3S -0.52612 0.45462 -0.01310 -0.27138 0.82245 147 3PX 0.28359 0.11359 -0.10740 0.12222 -0.00572 148 3PY 0.13707 -0.13199 0.05274 0.05438 -0.33440 149 3PZ 0.11169 0.02674 0.11799 0.18271 -0.11775 150 4XX 0.01229 -0.01949 -0.00117 0.01187 -0.02083 151 4YY 0.00954 -0.01027 0.00075 0.00215 -0.01447 152 4ZZ 0.01409 -0.01684 -0.00635 0.00637 -0.02862 153 4XY 0.00208 -0.00139 -0.00254 0.00071 0.01102 154 4XZ -0.00268 -0.00320 -0.00602 0.00124 0.00633 155 4YZ -0.00644 0.00312 0.00906 0.00286 0.00411 156 20 O 1S 0.04130 0.02956 0.00050 0.02128 -0.06014 157 2S -0.06297 -0.02368 -0.00528 -0.03269 0.07900 158 2PX 0.14668 -0.09040 -0.05079 0.07104 0.00160 159 2PY -0.05486 -0.04948 -0.02085 -0.03343 0.15637 160 2PZ 0.06711 -0.00661 0.04651 0.10616 -0.04967 161 3S -0.52622 -0.45465 -0.01309 -0.27140 0.82253 162 3PX 0.28357 -0.11363 -0.10739 0.12221 -0.00570 163 3PY -0.13709 -0.13202 -0.05274 -0.05439 0.33442 164 3PZ 0.11168 -0.02674 0.11800 0.18270 -0.11774 165 4XX 0.01229 0.01949 -0.00117 0.01187 -0.02083 166 4YY 0.00954 0.01027 0.00076 0.00215 -0.01447 167 4ZZ 0.01410 0.01684 -0.00636 0.00637 -0.02862 168 4XY -0.00208 -0.00138 0.00254 -0.00071 -0.01102 169 4XZ -0.00268 0.00320 -0.00602 0.00124 0.00633 170 4YZ 0.00644 0.00312 -0.00906 -0.00286 -0.00411 171 21 C 1S 0.00447 -0.00001 -0.00742 -0.00632 0.07047 172 2S -0.01555 0.00001 0.00242 -0.00615 -0.10513 173 2PX -0.07323 0.00002 0.12406 0.12105 0.19815 174 2PY -0.00002 -0.17785 0.00001 0.00000 0.00001 175 2PZ 0.13027 -0.00005 -0.41315 -0.16586 0.12583 176 3S -0.06035 0.00009 0.09704 0.12817 -0.79489 177 3PX -0.17854 0.00003 0.28570 0.24430 0.66023 178 3PY -0.00005 -0.51182 0.00003 0.00000 0.00003 179 3PZ 0.35667 -0.00012 -1.09101 -0.39891 0.46927 180 4XX -0.00247 0.00000 -0.00338 -0.00691 0.01579 181 4YY 0.00944 0.00000 -0.00478 0.00668 0.00932 182 4ZZ -0.00309 0.00000 0.00819 -0.00364 -0.01766 183 4XY 0.00000 -0.01324 0.00000 0.00000 0.00000 184 4XZ -0.00537 0.00000 0.00771 0.00051 0.01195 185 4YZ 0.00000 -0.00807 0.00000 0.00000 0.00000 186 22 H 1S -0.00238 0.00000 -0.04745 -0.03543 0.00265 187 2S 0.48074 -0.00017 -1.27561 -0.69285 0.15246 188 23 H 1S -0.04092 0.00000 0.06372 -0.01903 -0.02197 189 2S -0.43835 0.00009 1.33728 0.40816 -0.24640 56 57 58 59 60 V V V V V Eigenvalues -- 0.19723 0.20300 0.21251 0.24290 0.24318 1 1 C 1S -0.01357 -0.08144 0.00855 0.01356 -0.00876 2 2S 0.01509 0.15593 -0.01272 -0.02843 0.00974 3 2PX 0.01892 0.06568 -0.04565 -0.03953 -0.11733 4 2PY -0.02537 0.03853 -0.02354 -0.10086 -0.06246 5 2PZ -0.03705 0.07642 -0.03239 -0.08964 -0.09148 6 3S 0.07325 0.80291 -0.24627 -0.49399 0.29134 7 3PX 0.09672 0.45276 -0.04790 -0.27081 -0.33721 8 3PY -0.04510 0.40556 -0.14593 -0.40446 -0.31799 9 3PZ -0.02031 0.68201 -0.06224 -0.40698 -0.48206 10 4XX -0.00275 0.00136 0.00256 0.00211 -0.00237 11 4YY -0.00810 -0.01527 -0.00033 0.00935 -0.00670 12 4ZZ 0.00073 -0.00357 -0.00316 -0.01515 0.00889 13 4XY 0.00094 0.00451 -0.00132 0.00571 -0.00492 14 4XZ -0.00206 0.00025 -0.00112 -0.00851 -0.00097 15 4YZ 0.00087 0.00605 -0.00086 -0.00942 -0.00358 16 2 C 1S 0.00058 0.05802 -0.01865 0.03484 -0.01110 17 2S -0.01448 -0.11048 0.02463 -0.04202 0.03739 18 2PX 0.00345 -0.02138 -0.01887 0.15759 0.03001 19 2PY -0.07825 -0.07859 0.04656 0.21009 -0.05373 20 2PZ -0.04759 -0.00389 -0.00185 0.12906 -0.03557 21 3S 0.01025 -0.53219 0.30061 -0.60481 -0.08734 22 3PX -0.26917 -0.18461 0.08926 0.65757 0.03827 23 3PY -0.34004 -0.71463 0.20182 1.02205 -0.13579 24 3PZ -0.01901 -0.06260 0.07272 0.59723 -0.43531 25 4XX -0.00408 0.00397 -0.00437 0.00468 0.00321 26 4YY 0.00064 -0.00246 -0.00223 0.00070 -0.00227 27 4ZZ 0.00293 0.01010 0.00200 -0.00084 -0.00225 28 4XY -0.00897 -0.00172 -0.00236 0.00652 -0.00661 29 4XZ 0.00161 0.00982 -0.00094 -0.00058 0.00079 30 4YZ -0.00412 -0.00893 -0.00325 0.00363 -0.02061 31 3 C 1S -0.00057 -0.05802 -0.01863 0.03474 0.01139 32 2S 0.01447 0.11048 0.02460 -0.04171 -0.03773 33 2PX -0.00344 0.02137 -0.01889 0.15780 -0.02870 34 2PY -0.07824 -0.07859 -0.04651 -0.20965 -0.05545 35 2PZ 0.04758 0.00389 -0.00185 0.12875 0.03665 36 3S -0.01043 0.53226 0.30040 -0.60533 0.08240 37 3PX 0.26922 0.18456 0.08913 0.65773 -0.03278 38 3PY -0.34008 -0.71467 -0.20154 -1.02093 -0.14418 39 3PZ 0.01907 0.06263 0.07267 0.59362 0.44030 40 4XX 0.00408 -0.00397 -0.00437 0.00471 -0.00318 41 4YY -0.00064 0.00246 -0.00223 0.00069 0.00228 42 4ZZ -0.00293 -0.01010 0.00200 -0.00086 0.00224 43 4XY -0.00897 -0.00172 0.00236 -0.00647 -0.00667 44 4XZ -0.00161 -0.00982 -0.00093 -0.00057 -0.00080 45 4YZ -0.00412 -0.00893 0.00325 -0.00346 -0.02064 46 4 C 1S 0.01357 0.08144 0.00853 0.01349 0.00888 47 2S -0.01510 -0.15594 -0.01267 -0.02835 -0.00996 48 2PX -0.01892 -0.06569 -0.04562 -0.04049 0.11698 49 2PY -0.02537 0.03854 0.02355 0.10139 -0.06163 50 2PZ 0.03704 -0.07641 -0.03238 -0.09038 0.09075 51 3S -0.07323 -0.80296 -0.24602 -0.49158 -0.29552 52 3PX -0.09675 -0.45271 -0.04774 -0.27351 0.33494 53 3PY -0.04509 0.40565 0.14583 0.40715 -0.31464 54 3PZ 0.02029 -0.68199 -0.06208 -0.41088 0.47874 55 4XX 0.00275 -0.00136 0.00256 0.00209 0.00238 56 4YY 0.00810 0.01527 -0.00033 0.00929 0.00678 57 4ZZ -0.00074 0.00357 -0.00316 -0.01507 -0.00901 58 4XY 0.00094 0.00451 0.00132 -0.00567 -0.00497 59 4XZ 0.00206 -0.00025 -0.00112 -0.00852 0.00090 60 4YZ 0.00087 0.00605 0.00086 0.00945 -0.00350 61 5 H 1S 0.00209 -0.04002 -0.00955 -0.03912 0.01421 62 2S 0.01990 -1.34339 0.25792 0.76981 0.67679 63 6 H 1S -0.00210 0.04002 -0.00956 -0.03900 -0.01453 64 2S -0.01989 1.34341 0.25759 0.77535 -0.67041 65 7 C 1S -0.05191 -0.00385 0.04856 -0.01480 -0.01212 66 2S 0.07144 0.03029 -0.09898 0.03123 0.03555 67 2PX 0.05301 -0.04203 -0.06704 0.04140 0.02973 68 2PY 0.01396 0.02033 -0.14945 0.03579 0.03117 69 2PZ -0.14409 0.00064 0.03281 0.03384 -0.03692 70 3S 0.84147 -0.21168 -0.67247 0.15664 0.05547 71 3PX -0.08801 -0.06386 -0.07672 -0.00513 0.09247 72 3PY 0.06122 0.31895 -0.25526 0.04122 0.19863 73 3PZ -0.42815 -0.03399 0.02938 0.02870 -0.11198 74 4XX -0.00322 -0.00275 0.00243 -0.00301 -0.00194 75 4YY -0.01198 -0.00214 0.00277 0.00133 0.00172 76 4ZZ -0.00083 0.00234 0.00044 -0.00117 0.00062 77 4XY 0.00185 -0.00137 0.01313 -0.00719 -0.00075 78 4XZ -0.00345 -0.00008 0.00096 -0.00145 -0.00572 79 4YZ -0.00719 -0.00171 0.00855 -0.00370 -0.00260 80 8 H 1S -0.02920 -0.00183 -0.02290 0.00262 -0.01254 81 2S -0.86411 -0.15940 0.60050 -0.08389 -0.27177 82 9 C 1S 0.05191 0.00386 0.04855 -0.01490 0.01200 83 2S -0.07145 -0.03032 -0.09896 0.03153 -0.03530 84 2PX -0.05301 0.04201 -0.06704 0.04165 -0.02939 85 2PY 0.01397 0.02037 0.14943 -0.03604 0.03089 86 2PZ 0.14406 -0.00064 0.03279 0.03351 0.03720 87 3S -0.84145 0.21158 -0.67239 0.15717 -0.05429 88 3PX 0.08798 0.06382 -0.07673 -0.00437 -0.09252 89 3PY 0.06117 0.31897 0.25509 -0.04286 0.19833 90 3PZ 0.42809 0.03400 0.02931 0.02771 0.11220 91 4XX 0.00322 0.00275 0.00243 -0.00303 0.00192 92 4YY 0.01198 0.00214 0.00277 0.00134 -0.00171 93 4ZZ 0.00083 -0.00234 0.00044 -0.00117 -0.00063 94 4XY 0.00185 -0.00137 -0.01313 0.00720 -0.00070 95 4XZ 0.00345 0.00008 0.00096 -0.00149 0.00571 96 4YZ -0.00719 -0.00171 -0.00855 0.00372 -0.00257 97 10 H 1S 0.02919 0.00181 -0.02291 0.00251 0.01255 98 2S 0.86402 0.15947 0.60026 -0.08622 0.27113 99 11 H 1S 0.00845 -0.03282 -0.01909 -0.00874 0.02684 100 2S -0.36714 -1.00403 -0.35734 -0.93314 -0.06906 101 12 H 1S -0.00845 0.03282 -0.01910 -0.00853 -0.02691 102 2S 0.36719 1.00396 -0.35775 -0.93365 0.06138 103 13 C 1S -0.09118 0.02792 -0.00939 -0.04428 -0.05494 104 2S 0.06291 -0.07105 0.00255 0.02802 0.06308 105 2PX -0.17534 0.00052 -0.02547 0.09892 0.20191 106 2PY 0.03145 0.07778 -0.01902 -0.03854 0.25401 107 2PZ 0.05798 0.00878 -0.05158 0.06847 -0.02344 108 3S 1.81737 -0.05411 0.24796 0.98191 0.90855 109 3PX -0.49521 0.16658 0.04087 0.64055 0.81364 110 3PY 0.46505 0.46364 -0.02948 -0.23873 1.08636 111 3PZ 0.37416 0.19100 -0.10870 0.64472 -0.06040 112 4XX -0.00349 0.00390 0.00459 -0.00998 0.00596 113 4YY -0.01318 0.00020 -0.00162 0.00179 -0.02273 114 4ZZ -0.00485 0.00575 -0.00570 -0.00018 0.00880 115 4XY 0.00358 -0.00078 -0.00328 0.00842 -0.00645 116 4XZ -0.00232 0.00509 -0.00017 -0.02496 -0.00661 117 4YZ -0.00325 -0.00259 -0.00857 0.01164 -0.00215 118 14 H 1S 0.00074 0.02879 -0.03635 0.07050 0.02622 119 2S -0.04328 0.42278 -0.30467 0.11684 -0.15030 120 15 H 1S -0.00808 0.01987 0.01887 0.04136 0.04939 121 2S -1.16689 0.37620 -0.02331 0.13266 0.96446 122 16 C 1S 0.09118 -0.02792 -0.00939 -0.04474 0.05457 123 2S -0.06291 0.07104 0.00254 0.02855 -0.06284 124 2PX 0.17533 -0.00053 -0.02547 0.10061 -0.20107 125 2PY 0.03145 0.07779 0.01901 0.03645 0.25434 126 2PZ -0.05797 -0.00878 -0.05158 0.06827 0.02404 127 3S -1.81727 0.05417 0.24816 0.98948 -0.90029 128 3PX 0.49525 -0.16657 0.04093 0.64739 -0.80823 129 3PY 0.46508 0.46367 0.02932 0.22973 1.08839 130 3PZ -0.37407 -0.19097 -0.10863 0.64414 0.06584 131 4XX 0.00349 -0.00390 0.00460 -0.00993 -0.00604 132 4YY 0.01318 -0.00021 -0.00162 0.00161 0.02275 133 4ZZ 0.00485 -0.00575 -0.00570 -0.00010 -0.00881 134 4XY 0.00358 -0.00078 0.00328 -0.00836 -0.00652 135 4XZ 0.00232 -0.00509 -0.00017 -0.02502 0.00640 136 4YZ -0.00325 -0.00258 0.00857 -0.01163 -0.00225 137 17 H 1S -0.00073 -0.02880 -0.03635 0.07071 -0.02563 138 2S 0.04334 -0.42281 -0.30462 0.11548 0.15123 139 18 H 1S 0.00808 -0.01987 0.01888 0.04176 -0.04904 140 2S 1.16685 -0.37624 -0.02325 0.14062 -0.96336 141 19 O 1S 0.00302 -0.00577 0.03323 0.00516 -0.00178 142 2S -0.00956 0.00168 -0.03137 -0.02448 -0.00495 143 2PX 0.00776 0.03861 -0.16268 0.06654 0.05245 144 2PY 0.02381 -0.01747 0.21562 -0.02124 -0.01314 145 2PZ 0.04720 0.01211 -0.13277 0.01036 0.03867 146 3S -0.00462 0.11731 -0.53491 -0.00048 0.04987 147 3PX -0.00152 0.06959 -0.31833 0.08544 0.08198 148 3PY 0.00403 -0.06783 0.47993 -0.03386 -0.04634 149 3PZ 0.07385 0.01840 -0.23584 0.02525 0.07567 150 4XX -0.00325 -0.00254 0.00765 0.00206 -0.00451 151 4YY -0.00282 0.00025 0.01361 -0.00675 -0.00184 152 4ZZ 0.00685 -0.00603 0.01907 -0.00284 -0.00113 153 4XY 0.00372 -0.00213 -0.00367 0.00088 -0.00090 154 4XZ 0.00372 -0.00093 -0.01160 0.00226 0.00077 155 4YZ 0.00211 -0.00105 -0.00748 0.00186 -0.00035 156 20 O 1S -0.00301 0.00578 0.03322 0.00515 0.00182 157 2S 0.00955 -0.00170 -0.03137 -0.02452 0.00475 158 2PX -0.00780 -0.03866 -0.16265 0.06696 -0.05192 159 2PY 0.02378 -0.01754 -0.21560 0.02134 -0.01297 160 2PZ -0.04722 -0.01214 -0.13277 0.01069 -0.03859 161 3S 0.00451 -0.11754 -0.53486 -0.00008 -0.04986 162 3PX 0.00146 -0.06970 -0.31828 0.08609 -0.08131 163 3PY 0.00396 -0.06801 -0.47988 0.03423 -0.04608 164 3PZ -0.07388 -0.01846 -0.23584 0.02588 -0.07549 165 4XX 0.00325 0.00254 0.00765 0.00202 0.00453 166 4YY 0.00283 -0.00024 0.01361 -0.00677 0.00179 167 4ZZ -0.00685 0.00603 0.01907 -0.00285 0.00110 168 4XY 0.00372 -0.00213 0.00368 -0.00088 -0.00091 169 4XZ -0.00372 0.00092 -0.01160 0.00227 -0.00075 170 4YZ 0.00212 -0.00105 0.00748 -0.00185 -0.00037 171 21 C 1S -0.00001 -0.00002 -0.11819 0.00800 0.00003 172 2S 0.00002 0.00003 0.18984 -0.02423 -0.00009 173 2PX -0.00003 -0.00005 -0.23623 0.03425 0.00014 174 2PY -0.02594 -0.03023 0.00002 0.00024 -0.05934 175 2PZ 0.00001 -0.00002 0.00885 0.04430 0.00018 176 3S 0.00014 0.00027 1.61129 -0.09500 -0.00035 177 3PX -0.00010 -0.00017 -0.92947 0.05220 0.00019 178 3PY 0.01407 -0.21543 0.00007 0.00081 -0.20290 179 3PZ 0.00000 -0.00007 -0.10520 0.11779 0.00048 180 4XX 0.00000 0.00000 -0.00113 -0.00294 -0.00001 181 4YY 0.00000 0.00000 -0.02811 0.00801 0.00003 182 4ZZ 0.00000 0.00001 0.02830 -0.00730 -0.00003 183 4XY 0.00036 -0.00227 0.00000 0.00002 -0.00526 184 4XZ 0.00000 0.00000 -0.01327 0.00177 0.00001 185 4YZ 0.00531 -0.00119 0.00000 0.00000 0.00037 186 22 H 1S 0.00001 0.00001 0.04472 -0.00891 -0.00003 187 2S 0.00003 -0.00002 0.01732 0.08206 0.00034 188 23 H 1S 0.00000 0.00001 0.04827 -0.02839 -0.00012 189 2S -0.00005 -0.00002 -0.49717 -0.11694 -0.00050 61 62 63 64 65 V V V V V Eigenvalues -- 0.24789 0.30577 0.31743 0.32867 0.37585 1 1 C 1S 0.01995 -0.04518 -0.06142 0.01581 -0.01481 2 2S -0.01987 0.05051 0.04014 -0.03190 0.00785 3 2PX -0.03741 0.06467 -0.03422 0.03043 0.01096 4 2PY 0.06447 -0.19070 0.04307 0.01174 0.02407 5 2PZ -0.10280 -0.02043 -0.14399 0.04148 -0.04373 6 3S -0.47189 1.31438 2.01149 -0.39149 0.65574 7 3PX -0.21311 0.24046 -0.29160 0.08909 -0.06451 8 3PY 0.25095 -1.30164 0.74324 0.15895 -0.23452 9 3PZ -0.44806 0.07455 -1.18441 0.20493 -0.43581 10 4XX -0.00195 0.00435 0.00310 0.00270 -0.00744 11 4YY 0.01177 -0.02229 0.00822 0.00181 0.00672 12 4ZZ -0.00581 0.01556 -0.02128 -0.00652 0.00175 13 4XY -0.00184 -0.00179 0.01163 0.00157 0.00108 14 4XZ -0.00625 0.01613 0.00159 0.00121 0.01036 15 4YZ -0.00581 0.00176 0.03135 -0.00041 -0.00212 16 2 C 1S 0.02260 -0.05270 0.05189 -0.01302 0.00626 17 2S -0.02686 0.06033 -0.04468 -0.01095 0.06161 18 2PX 0.01660 -0.16502 -0.06287 -0.05347 -0.00466 19 2PY 0.02348 -0.03924 0.12539 0.02927 -0.00238 20 2PZ 0.05204 -0.02398 -0.22904 0.01015 0.01486 21 3S -0.62003 1.30259 -1.51978 0.39132 -0.48295 22 3PX -0.00427 -0.63334 -0.41259 -0.00998 -0.00145 23 3PY 0.09830 -0.09421 0.87559 -0.10816 0.31424 24 3PZ 0.12149 -0.28361 -1.42311 0.09603 -0.19161 25 4XX -0.00045 -0.00791 -0.00035 0.01061 -0.00651 26 4YY -0.01374 0.01972 -0.00195 -0.00875 0.00471 27 4ZZ 0.01529 -0.01835 0.00956 -0.00543 0.00785 28 4XY -0.01027 -0.00893 -0.00473 0.01042 0.01102 29 4XZ 0.00452 -0.01095 -0.00359 -0.00040 0.00053 30 4YZ -0.00072 -0.01670 -0.01763 0.00294 -0.00668 31 3 C 1S -0.02260 0.05272 0.05187 0.01301 -0.00627 32 2S 0.02687 -0.06034 -0.04468 0.01096 -0.06160 33 2PX -0.01661 0.16498 -0.06291 0.05347 0.00465 34 2PY 0.02352 -0.03930 -0.12538 0.02927 -0.00237 35 2PZ -0.05206 0.02394 -0.22904 -0.01014 -0.01482 36 3S 0.62002 -1.30302 -1.51927 -0.39128 0.48309 37 3PX 0.00422 0.63319 -0.41281 0.00992 0.00153 38 3PY 0.09842 -0.09454 -0.87545 -0.10812 0.31432 39 3PZ -0.12158 0.28327 -1.42304 -0.09604 0.19176 40 4XX 0.00045 0.00791 -0.00035 -0.01061 0.00651 41 4YY 0.01374 -0.01972 -0.00195 0.00875 -0.00471 42 4ZZ -0.01529 0.01836 0.00956 0.00543 -0.00785 43 4XY -0.01026 -0.00893 0.00473 0.01042 0.01102 44 4XZ -0.00452 0.01094 -0.00359 0.00040 -0.00052 45 4YZ -0.00072 -0.01670 0.01763 0.00294 -0.00668 46 4 C 1S -0.01996 0.04516 -0.06143 -0.01581 0.01481 47 2S 0.01986 -0.05049 0.04015 0.03191 -0.00786 48 2PX 0.03742 -0.06470 -0.03420 -0.03043 -0.01095 49 2PY 0.06446 -0.19071 -0.04300 0.01174 0.02406 50 2PZ 0.10280 0.02038 -0.14397 -0.04149 0.04374 51 3S 0.47196 -1.31388 2.01166 0.39147 -0.65595 52 3PX 0.21315 -0.24067 -0.29161 -0.08905 0.06453 53 3PY 0.25087 -1.30179 -0.74283 0.15897 -0.23444 54 3PZ 0.44809 -0.07490 -1.18422 -0.20491 0.43592 55 4XX 0.00195 -0.00435 0.00310 -0.00270 0.00744 56 4YY -0.01177 0.02230 0.00822 -0.00181 -0.00673 57 4ZZ 0.00581 -0.01556 -0.02128 0.00652 -0.00175 58 4XY -0.00185 -0.00179 -0.01163 0.00157 0.00108 59 4XZ 0.00624 -0.01613 0.00159 -0.00120 -0.01036 60 4YZ -0.00581 0.00175 -0.03135 -0.00041 -0.00211 61 5 H 1S -0.02293 0.06792 0.08768 0.00285 0.02645 62 2S 0.45954 0.17256 0.19511 -0.12659 0.18597 63 6 H 1S 0.02294 -0.06790 0.08770 -0.00284 -0.02645 64 2S -0.45960 -0.17247 0.19511 0.12659 -0.18598 65 7 C 1S 0.04397 0.01574 -0.00553 0.01645 0.10929 66 2S -0.08045 -0.02064 0.02752 0.02447 -0.10566 67 2PX -0.05160 -0.03568 0.00339 0.14073 -0.11456 68 2PY 0.00205 0.01255 -0.01333 0.23686 0.16474 69 2PZ 0.11189 0.08273 -0.03873 0.09511 -0.24874 70 3S -0.76711 -0.31121 0.13417 -1.23606 -2.60526 71 3PX 0.10680 0.13949 -0.05309 0.67958 -1.08495 72 3PY 0.16418 0.05984 0.08680 1.77554 1.84317 73 3PZ 0.44622 0.23759 -0.00804 0.36203 -1.04315 74 4XX 0.00363 0.00040 0.00157 -0.00173 -0.01134 75 4YY 0.00763 0.00533 0.00593 0.02372 0.02631 76 4ZZ -0.00130 0.00168 -0.00284 -0.00711 -0.00871 77 4XY -0.00037 0.00089 -0.00608 0.00492 0.00248 78 4XZ 0.00694 0.00197 0.00531 -0.01626 0.01081 79 4YZ 0.00414 0.00114 0.00177 -0.00045 -0.00496 80 8 H 1S 0.03618 0.02344 0.00051 -0.04910 0.07987 81 2S 0.69429 0.35898 -0.21833 -0.30148 -1.11707 82 9 C 1S -0.04398 -0.01574 -0.00554 -0.01645 -0.10929 83 2S 0.08046 0.02065 0.02751 -0.02446 0.10566 84 2PX 0.05160 0.03568 0.00338 -0.14074 0.11455 85 2PY 0.00203 0.01255 0.01335 0.23687 0.16475 86 2PZ -0.11188 -0.08273 -0.03869 -0.09508 0.24875 87 3S 0.76721 0.31129 0.13426 1.23595 2.60527 88 3PX -0.10680 -0.13950 -0.05298 -0.67965 1.08492 89 3PY 0.16417 0.05981 -0.08665 1.77559 1.84309 90 3PZ -0.44619 -0.23758 -0.00791 -0.36191 1.04334 91 4XX -0.00363 -0.00040 0.00157 0.00172 0.01134 92 4YY -0.00764 -0.00533 0.00593 -0.02372 -0.02631 93 4ZZ 0.00130 -0.00168 -0.00284 0.00711 0.00871 94 4XY -0.00036 0.00089 0.00608 0.00492 0.00248 95 4XZ -0.00694 -0.00197 0.00531 0.01626 -0.01081 96 4YZ 0.00414 0.00114 -0.00177 -0.00045 -0.00496 97 10 H 1S -0.03618 -0.02345 0.00052 0.04910 -0.07988 98 2S -0.69435 -0.35907 -0.21809 0.30156 1.11714 99 11 H 1S 0.06993 -0.07948 -0.02799 0.03990 -0.00380 100 2S 0.00767 0.10510 -0.41952 0.12467 0.15016 101 12 H 1S -0.06993 0.07947 -0.02802 -0.03990 0.00380 102 2S -0.00756 -0.10523 -0.41949 -0.12468 -0.15015 103 13 C 1S 0.01094 -0.01792 0.01192 -0.00336 -0.00384 104 2S -0.00008 0.02396 -0.00977 -0.00579 0.01644 105 2PX -0.12720 0.09748 -0.00802 -0.07066 0.00514 106 2PY 0.19874 -0.14030 0.07225 -0.04719 -0.02481 107 2PZ 0.18134 0.24950 -0.03183 -0.02269 -0.02769 108 3S -0.25297 0.27010 -0.49715 0.19214 -0.07188 109 3PX -0.65354 0.41287 -0.11296 -0.05739 0.02040 110 3PY 0.70988 -0.52217 0.29487 -0.22120 -0.12658 111 3PZ 0.61578 1.00779 0.12909 -0.02512 -0.17227 112 4XX 0.00761 0.00338 -0.00197 0.01236 -0.00457 113 4YY -0.01256 0.00851 0.01261 0.00219 0.00102 114 4ZZ 0.01054 -0.01302 -0.01021 -0.01119 -0.00075 115 4XY 0.00378 -0.00259 -0.02351 0.00267 0.00149 116 4XZ 0.00330 -0.01072 -0.00382 -0.00301 -0.00017 117 4YZ -0.00446 -0.00441 -0.00493 0.00142 -0.00077 118 14 H 1S 0.06264 -0.00501 -0.03234 -0.04676 -0.00193 119 2S 1.30612 0.62462 0.18505 -0.23521 -0.19378 120 15 H 1S -0.00579 0.01383 -0.04457 0.02867 -0.01232 121 2S -0.47104 -0.15888 0.07159 -0.25756 0.02318 122 16 C 1S -0.01093 0.01793 0.01192 0.00336 0.00384 123 2S 0.00008 -0.02396 -0.00977 0.00580 -0.01644 124 2PX 0.12718 -0.09750 -0.00802 0.07066 -0.00513 125 2PY 0.19874 -0.14031 -0.07220 -0.04720 -0.02480 126 2PZ -0.18134 -0.24951 -0.03176 0.02268 0.02769 127 3S 0.25284 -0.27026 -0.49714 -0.19217 0.07194 128 3PX 0.65348 -0.41295 -0.11298 0.05738 -0.02039 129 3PY 0.70983 -0.52218 -0.29470 -0.22122 -0.12656 130 3PZ -0.61582 -1.00775 0.12941 0.02506 0.17225 131 4XX -0.00761 -0.00338 -0.00197 -0.01236 0.00457 132 4YY 0.01256 -0.00850 0.01261 -0.00219 -0.00102 133 4ZZ -0.01054 0.01302 -0.01021 0.01119 0.00075 134 4XY 0.00379 -0.00258 0.02351 0.00267 0.00149 135 4XZ -0.00330 0.01072 -0.00383 0.00301 0.00017 136 4YZ -0.00445 -0.00441 0.00493 0.00142 -0.00077 137 17 H 1S -0.06264 0.00501 -0.03235 0.04676 0.00194 138 2S -1.30610 -0.62456 0.18529 0.23517 0.19375 139 18 H 1S 0.00578 -0.01385 -0.04456 -0.02867 0.01233 140 2S 0.47103 0.15895 0.07144 0.25759 -0.02319 141 19 O 1S -0.00148 0.00156 0.00070 0.02052 -0.03944 142 2S 0.01865 0.01699 -0.00102 -0.05547 0.02453 143 2PX -0.00886 -0.00541 -0.00416 0.21011 -0.19609 144 2PY -0.03113 0.00189 0.01645 -0.07453 -0.00619 145 2PZ -0.03827 -0.00243 -0.01077 0.13828 -0.12039 146 3S -0.05972 -0.10215 -0.02470 -0.19572 0.93444 147 3PX 0.05484 0.04174 0.00463 0.50966 -0.38660 148 3PY -0.02176 -0.00085 -0.00417 -0.20642 -0.29360 149 3PZ -0.02752 0.00810 -0.00106 0.33752 -0.26319 150 4XX 0.00186 0.00650 -0.00257 -0.00338 -0.01617 151 4YY 0.00868 0.00745 0.00171 0.00974 -0.00150 152 4ZZ -0.00263 0.00356 0.00178 -0.00277 -0.02686 153 4XY -0.00533 0.00117 0.00085 -0.02203 -0.02847 154 4XZ -0.00537 -0.00134 -0.00106 0.00176 0.01163 155 4YZ -0.00365 -0.00513 0.00050 -0.01349 -0.00895 156 20 O 1S 0.00148 -0.00156 0.00071 -0.02052 0.03944 157 2S -0.01865 -0.01699 -0.00101 0.05547 -0.02453 158 2PX 0.00888 0.00540 -0.00415 -0.21012 0.19609 159 2PY -0.03112 0.00188 -0.01645 -0.07454 -0.00619 160 2PZ 0.03828 0.00243 -0.01076 -0.13830 0.12039 161 3S 0.05970 0.10210 -0.02478 0.19574 -0.93446 162 3PX -0.05482 -0.04173 0.00466 -0.50967 0.38662 163 3PY -0.02175 -0.00087 0.00415 -0.20642 -0.29361 164 3PZ 0.02754 -0.00809 -0.00105 -0.33757 0.26319 165 4XX -0.00186 -0.00650 -0.00257 0.00338 0.01617 166 4YY -0.00868 -0.00745 0.00171 -0.00974 0.00150 167 4ZZ 0.00263 -0.00356 0.00178 0.00277 0.02686 168 4XY -0.00533 0.00117 -0.00085 -0.02203 -0.02847 169 4XZ 0.00537 0.00134 -0.00107 -0.00176 -0.01164 170 4YZ -0.00365 -0.00513 -0.00050 -0.01349 -0.00895 171 21 C 1S 0.00000 0.00000 -0.00291 0.00000 0.00000 172 2S -0.00001 0.00000 -0.00490 0.00001 0.00000 173 2PX 0.00001 0.00000 -0.00337 -0.00001 0.00001 174 2PY 0.02140 -0.00190 0.00001 -0.03257 0.34541 175 2PZ 0.00000 0.00000 -0.00929 -0.00001 0.00001 176 3S -0.00001 0.00003 0.02545 0.00003 -0.00002 177 3PX 0.00001 -0.00002 -0.04979 -0.00003 0.00002 178 3PY -0.08066 -0.01692 0.00000 -0.94184 -0.13289 179 3PZ 0.00000 -0.00001 -0.02528 -0.00003 0.00002 180 4XX 0.00000 0.00000 -0.00107 0.00000 0.00000 181 4YY 0.00000 0.00000 -0.00498 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00101 0.00000 0.00000 183 4XY -0.00121 0.00071 0.00000 -0.01231 0.02169 184 4XZ 0.00000 0.00000 -0.00178 0.00000 0.00000 185 4YZ -0.00467 0.00091 0.00000 0.00449 0.00612 186 22 H 1S 0.00000 0.00000 0.00936 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00358 0.00000 0.00001 188 23 H 1S 0.00000 0.00000 0.00405 0.00000 0.00000 189 2S 0.00000 0.00000 0.02604 0.00000 -0.00002 66 67 68 69 70 V V V V V Eigenvalues -- 0.43552 0.47078 0.48268 0.48732 0.50574 1 1 C 1S -0.09086 0.00822 -0.03935 0.01125 -0.00340 2 2S 0.02615 0.05820 0.01499 0.16100 -0.30050 3 2PX -0.08715 0.17997 -0.01944 0.17619 0.01687 4 2PY -0.17879 0.04527 0.21607 -0.25566 -0.10622 5 2PZ -0.06273 -0.12364 -0.19485 0.07005 0.17617 6 3S 3.40747 -0.14663 1.77290 -0.41963 0.32125 7 3PX -0.60500 -0.14822 -0.49501 -0.20001 -0.03206 8 3PY -2.40438 -0.16044 1.52096 0.30166 0.17404 9 3PZ -1.28361 0.14729 -2.38739 -0.03364 -0.18689 10 4XX 0.00366 -0.00116 0.00033 -0.00930 0.00716 11 4YY -0.01032 -0.00333 0.02147 0.05328 -0.02521 12 4ZZ 0.00674 0.02075 -0.01183 -0.00061 -0.04692 13 4XY -0.00265 -0.00773 -0.00231 0.00505 0.00580 14 4XZ 0.00371 0.00284 0.00767 0.00929 -0.02640 15 4YZ -0.01068 -0.01670 -0.00623 0.02106 0.00616 16 2 C 1S 0.07624 -0.00676 0.04853 -0.01034 -0.00190 17 2S -0.06355 0.11356 0.00605 -0.03890 -0.02976 18 2PX 0.08878 0.10269 -0.12970 -0.14273 -0.01785 19 2PY 0.12636 -0.06459 0.06707 0.04991 -0.03007 20 2PZ 0.16751 0.08943 -0.11059 -0.09108 -0.30092 21 3S -2.15784 0.01052 -2.35292 0.27789 -0.19056 22 3PX 0.72275 -0.04408 -0.78414 0.34804 0.10222 23 3PY 1.79903 0.04533 1.08218 -0.24999 0.14235 24 3PZ 0.25979 -0.15765 -2.28337 0.26572 0.48239 25 4XX 0.00392 0.01018 -0.01328 0.00326 0.02660 26 4YY 0.00238 -0.00730 -0.00983 0.00006 -0.00479 27 4ZZ -0.01308 0.00747 0.02341 -0.01633 -0.01567 28 4XY 0.00539 0.00748 -0.00470 0.01586 0.01495 29 4XZ -0.00925 0.01511 -0.01109 0.01679 -0.00322 30 4YZ -0.01644 -0.01783 -0.01281 0.02503 0.02607 31 3 C 1S -0.07624 -0.00678 -0.04852 -0.01038 -0.00189 32 2S 0.06357 0.11354 -0.00605 -0.03888 -0.02981 33 2PX -0.08875 0.10278 0.12977 -0.14260 -0.01787 34 2PY 0.12639 0.06459 0.06709 -0.04983 0.03006 35 2PZ -0.16753 0.08949 0.11059 -0.09102 -0.30093 36 3S 2.15779 0.01144 2.35274 0.27980 -0.19102 37 3PX -0.72258 -0.04363 0.78405 0.34863 0.10215 38 3PY 1.79912 -0.04498 1.08193 0.25089 -0.14264 39 3PZ -0.25987 -0.15654 2.28344 0.26764 0.48202 40 4XX -0.00392 0.01018 0.01327 0.00327 0.02659 41 4YY -0.00238 -0.00729 0.00984 0.00007 -0.00480 42 4ZZ 0.01308 0.00746 -0.02339 -0.01635 -0.01567 43 4XY 0.00539 -0.00748 -0.00469 -0.01587 -0.01495 44 4XZ 0.00925 0.01511 0.01107 0.01680 -0.00323 45 4YZ -0.01644 0.01782 -0.01281 -0.02505 -0.02607 46 4 C 1S 0.09086 0.00823 0.03934 0.01129 -0.00342 47 2S -0.02617 0.05820 -0.01518 0.16098 -0.30050 48 2PX 0.08715 0.17996 0.01923 0.17624 0.01687 49 2PY -0.17883 -0.04517 0.21589 0.25583 0.10619 50 2PZ 0.06272 -0.12355 0.19489 0.07022 0.17614 51 3S -3.40740 -0.14709 -1.77264 -0.42122 0.32172 52 3PX 0.60473 -0.14803 0.49547 -0.19960 -0.03219 53 3PY -2.40445 0.16144 1.52110 -0.30053 -0.17417 54 3PZ 1.28354 0.14827 2.38742 -0.03164 -0.18737 55 4XX -0.00366 -0.00115 -0.00032 -0.00930 0.00716 56 4YY 0.01032 -0.00335 -0.02151 0.05326 -0.02521 57 4ZZ -0.00674 0.02076 0.01181 -0.00060 -0.04693 58 4XY -0.00265 0.00772 -0.00232 -0.00504 -0.00581 59 4XZ -0.00371 0.00284 -0.00768 0.00928 -0.02640 60 4YZ -0.01067 0.01670 -0.00622 -0.02106 -0.00615 61 5 H 1S -0.04303 0.00057 -0.03512 0.10837 -0.10299 62 2S 0.99324 0.08105 0.48799 0.02979 -0.04172 63 6 H 1S 0.04303 0.00058 0.03500 0.10839 -0.10301 64 2S -0.99324 0.08093 -0.48807 0.02934 -0.04158 65 7 C 1S -0.01374 0.00812 -0.01266 -0.00985 0.01873 66 2S 0.03211 0.19207 0.08235 -0.04561 -0.10562 67 2PX 0.05428 -0.08906 0.13671 -0.15300 -0.04680 68 2PY 0.01514 -0.31211 0.03322 0.03257 -0.15510 69 2PZ 0.00709 -0.19944 0.03001 0.18411 -0.25124 70 3S 0.22169 -0.04029 -0.02823 0.00032 0.07829 71 3PX -0.07284 0.10068 -0.13440 0.26854 0.00667 72 3PY -0.00493 0.39985 0.15572 -0.11756 0.13889 73 3PZ -0.00628 0.28635 -0.04607 -0.14225 0.28009 74 4XX 0.00092 -0.01305 0.01044 -0.01253 -0.01140 75 4YY 0.00052 0.06762 0.00204 -0.00046 -0.00391 76 4ZZ -0.00005 -0.01001 -0.00933 -0.00678 0.01965 77 4XY -0.00125 -0.00023 -0.00384 0.00750 0.01783 78 4XZ -0.00355 0.03391 -0.00250 -0.01448 0.01265 79 4YZ -0.00073 0.00280 -0.00341 0.01020 0.00186 80 8 H 1S -0.02025 0.12541 -0.04234 -0.08175 0.11493 81 2S -0.14686 -0.00099 -0.22683 0.14806 0.09055 82 9 C 1S 0.01374 0.00813 0.01267 -0.00985 0.01873 83 2S -0.03207 0.19206 -0.08237 -0.04570 -0.10559 84 2PX -0.05428 -0.08912 -0.13652 -0.15310 -0.04677 85 2PY 0.01519 0.31210 0.03315 -0.03255 0.15510 86 2PZ -0.00713 -0.19945 -0.03010 0.18408 -0.25124 87 3S -0.22171 -0.04043 0.02820 0.00050 0.07822 88 3PX 0.07279 0.10069 0.13407 0.26866 0.00661 89 3PY -0.00497 -0.39988 0.15577 0.11772 -0.13893 90 3PZ 0.00631 0.28624 0.04610 -0.14210 0.28005 91 4XX -0.00093 -0.01306 -0.01043 -0.01253 -0.01140 92 4YY -0.00051 0.06763 -0.00206 -0.00047 -0.00391 93 4ZZ 0.00005 -0.01001 0.00934 -0.00677 0.01965 94 4XY -0.00125 0.00023 -0.00383 -0.00750 -0.01783 95 4XZ 0.00356 0.03392 0.00251 -0.01448 0.01265 96 4YZ -0.00073 -0.00280 -0.00339 -0.01021 -0.00186 97 10 H 1S 0.02028 0.12544 0.04239 -0.08172 0.11493 98 2S 0.14684 -0.00100 0.22669 0.14828 0.09047 99 11 H 1S -0.08706 -0.05094 0.03839 0.01642 -0.04427 100 2S 0.73450 -0.00393 0.27728 0.04358 -0.05326 101 12 H 1S 0.08706 -0.05098 -0.03836 0.01639 -0.04426 102 2S -0.73446 -0.00399 -0.27729 0.04333 -0.05318 103 13 C 1S 0.05513 0.00113 0.01134 -0.00269 0.00001 104 2S 0.01997 0.05976 -0.00342 0.03140 -0.02586 105 2PX -0.10087 0.13094 0.11102 0.09589 0.10961 106 2PY 0.03743 0.13580 -0.20412 -0.18404 -0.18493 107 2PZ -0.04932 -0.07612 0.06177 0.08313 -0.07396 108 3S -1.77135 -0.12260 -0.10746 0.00957 0.18521 109 3PX -1.19941 -0.12345 0.31831 -0.10201 -0.06930 110 3PY -0.28942 -0.11928 -1.16081 0.16089 0.20117 111 3PZ -1.29975 0.12806 -0.01347 -0.13431 0.09849 112 4XX 0.01214 -0.02858 -0.02012 0.00499 -0.00667 113 4YY -0.00252 0.02828 0.00833 -0.02648 -0.03810 114 4ZZ -0.00423 0.01172 0.01227 0.02124 0.04464 115 4XY 0.00208 -0.01468 0.00867 -0.00408 -0.02391 116 4XZ 0.02779 0.00252 0.00736 0.01477 0.02430 117 4YZ -0.00111 0.01623 0.00117 -0.00476 0.00336 118 14 H 1S -0.06895 0.07659 0.05929 0.02483 0.12949 119 2S -0.25757 0.03260 -0.21481 -0.05800 -0.04955 120 15 H 1S -0.04494 -0.11383 -0.06256 -0.00738 -0.11362 121 2S -0.28597 0.09334 0.03034 0.03073 0.04432 122 16 C 1S -0.05513 0.00113 -0.01133 -0.00270 0.00002 123 2S -0.01997 0.05975 0.00336 0.03141 -0.02586 124 2PX 0.10090 0.13087 -0.11116 0.09583 0.10963 125 2PY 0.03743 -0.13588 -0.20410 0.18385 0.18496 126 2PZ 0.04929 -0.07617 -0.06182 0.08308 -0.07395 127 3S 1.77129 -0.12267 0.10759 0.00968 0.18511 128 3PX 1.19941 -0.12368 -0.31827 -0.10226 -0.06931 129 3PY -0.28960 0.11874 -1.16079 -0.16183 -0.20099 130 3PZ 1.29964 0.12794 0.01351 -0.13426 0.09838 131 4XX -0.01214 -0.02857 0.02014 0.00501 -0.00667 132 4YY 0.00251 0.02827 -0.00834 -0.02649 -0.03810 133 4ZZ 0.00424 0.01171 -0.01228 0.02123 0.04464 134 4XY 0.00208 0.01469 0.00866 0.00408 0.02390 135 4XZ -0.02779 0.00252 -0.00737 0.01476 0.02431 136 4YZ -0.00110 -0.01623 0.00117 0.00475 -0.00337 137 17 H 1S 0.06895 0.07655 -0.05931 0.02479 0.12950 138 2S 0.25755 0.03263 0.21481 -0.05782 -0.04962 139 18 H 1S 0.04494 -0.11381 0.06262 -0.00733 -0.11364 140 2S 0.28597 0.09330 -0.03042 0.03073 0.04431 141 19 O 1S 0.00431 -0.01239 0.00557 0.00026 -0.00861 142 2S -0.03215 0.00215 -0.01293 -0.08494 0.06226 143 2PX 0.06333 -0.10438 0.05507 -0.05977 0.02797 144 2PY -0.01036 0.06618 -0.01701 0.04710 -0.10926 145 2PZ 0.00575 -0.02800 0.03815 0.08032 -0.14348 146 3S 0.00767 0.31767 -0.07939 0.41186 -0.20948 147 3PX 0.03929 0.07203 0.01408 -0.03380 0.02318 148 3PY -0.00049 -0.28071 0.00133 -0.14216 0.05482 149 3PZ 0.02360 -0.03022 0.01573 0.09145 -0.03177 150 4XX -0.00494 -0.03484 -0.00566 -0.01421 -0.00663 151 4YY -0.01062 0.06146 -0.00718 0.01549 -0.00575 152 4ZZ -0.00236 -0.03797 0.01307 -0.04760 0.01189 153 4XY 0.00460 -0.02822 0.02222 -0.02600 0.00348 154 4XZ -0.00106 0.00412 0.00737 0.01174 -0.03730 155 4YZ 0.00453 -0.01167 0.01165 -0.00595 -0.00327 156 20 O 1S -0.00431 -0.01240 -0.00557 0.00026 -0.00861 157 2S 0.03215 0.00215 0.01300 -0.08492 0.06226 158 2PX -0.06333 -0.10440 -0.05496 -0.05982 0.02798 159 2PY -0.01036 -0.06619 -0.01694 -0.04712 0.10928 160 2PZ -0.00577 -0.02802 -0.03823 0.08029 -0.14347 161 3S -0.00763 0.31776 0.07890 0.41185 -0.20950 162 3PX -0.03929 0.07200 -0.01409 -0.03378 0.02315 163 3PY -0.00046 0.28073 0.00108 0.14215 -0.05482 164 3PZ -0.02362 -0.03023 -0.01582 0.09145 -0.03179 165 4XX 0.00493 -0.03484 0.00568 -0.01420 -0.00663 166 4YY 0.01062 0.06146 0.00713 0.01550 -0.00576 167 4ZZ 0.00236 -0.03798 -0.01301 -0.04761 0.01190 168 4XY 0.00460 0.02823 0.02218 0.02602 -0.00349 169 4XZ 0.00106 0.00412 -0.00738 0.01173 -0.03730 170 4YZ 0.00453 0.01169 0.01164 0.00596 0.00326 171 21 C 1S 0.00000 -0.00507 0.00000 -0.00298 0.01419 172 2S 0.00001 0.28774 -0.00018 0.24093 -0.11607 173 2PX 0.00000 -0.37678 0.00031 -0.46276 0.23484 174 2PY -0.07964 -0.00004 -0.21610 -0.00010 0.00006 175 2PZ -0.00002 -0.16375 0.00000 0.04642 -0.07759 176 3S -0.00002 -0.77692 0.00044 -0.56222 0.14339 177 3PX 0.00000 0.81105 -0.00069 1.06139 -0.33908 178 3PY 0.00703 0.00004 0.25588 0.00011 -0.00009 179 3PZ 0.00004 0.35867 0.00001 -0.13597 0.27211 180 4XX 0.00000 0.02731 0.00000 -0.00532 0.01895 181 4YY 0.00000 -0.04092 0.00002 -0.01631 0.01107 182 4ZZ 0.00000 0.00172 -0.00001 0.02063 -0.01367 183 4XY -0.00517 0.00000 -0.01083 -0.00001 0.00000 184 4XZ 0.00000 0.00234 -0.00002 0.03194 -0.00194 185 4YZ -0.00291 0.00000 0.00303 0.00000 0.00000 186 22 H 1S 0.00001 0.00251 0.00010 -0.19723 0.08019 187 2S 0.00001 -0.02737 0.00011 -0.20377 0.12772 188 23 H 1S -0.00001 -0.03606 -0.00002 0.06196 -0.02969 189 2S -0.00001 -0.02045 -0.00002 0.03642 -0.12338 71 72 73 74 75 V V V V V Eigenvalues -- 0.53041 0.53410 0.54682 0.57017 0.57365 1 1 C 1S 0.00563 0.00197 0.00158 -0.01617 0.03646 2 2S -0.24038 0.12058 -0.02490 0.08094 0.12747 3 2PX 0.24222 -0.12714 -0.08493 -0.17286 -0.16658 4 2PY 0.09142 -0.12658 -0.01590 0.25018 0.29931 5 2PZ 0.05660 0.02613 0.08683 -0.04479 -0.04124 6 3S 0.30119 -0.10712 -0.15450 -0.03345 -0.75114 7 3PX -0.16675 0.13511 0.20815 0.08686 0.26207 8 3PY -0.12915 0.17929 -0.16466 -0.26629 -0.29144 9 3PZ -0.14559 -0.02249 0.23856 -0.02303 0.61172 10 4XX 0.00139 -0.00624 -0.00006 0.00766 -0.02763 11 4YY -0.04609 0.03436 -0.00232 -0.01849 0.06989 12 4ZZ 0.01634 0.00036 -0.00635 0.00426 0.01067 13 4XY -0.00379 0.00184 -0.00231 0.02933 -0.00351 14 4XZ 0.00864 -0.01230 0.00539 0.01517 0.02862 15 4YZ 0.03570 -0.00754 0.00002 0.03008 -0.00751 16 2 C 1S -0.00179 0.00641 -0.01238 0.03623 0.00191 17 2S -0.08199 0.08050 0.01308 -0.00541 0.09628 18 2PX 0.14743 0.04202 -0.06967 -0.05104 -0.06595 19 2PY 0.00072 -0.05711 -0.00180 0.18357 0.07629 20 2PZ -0.09228 -0.06525 0.01902 0.08043 0.33025 21 3S -0.22454 -0.11341 0.40036 0.12180 0.98719 22 3PX -0.20514 -0.20542 0.15646 0.10530 0.16710 23 3PY 0.25381 0.02756 -0.21101 -0.21930 -0.74824 24 3PZ 0.09971 0.20490 0.23168 -0.34062 -0.27291 25 4XX -0.01060 0.00345 0.00586 -0.03064 -0.03513 26 4YY 0.03745 0.00002 -0.00461 0.05792 0.03438 27 4ZZ -0.04553 0.02367 -0.00109 0.01562 0.03992 28 4XY -0.02719 0.00451 0.01740 0.03782 0.04101 29 4XZ -0.03809 0.01302 0.00014 0.04586 0.04322 30 4YZ -0.00364 0.02368 0.00348 -0.01378 0.00829 31 3 C 1S -0.00179 0.00641 0.01238 0.03624 -0.00187 32 2S -0.08203 0.08050 -0.01306 -0.00526 -0.09632 33 2PX 0.14744 0.04197 0.06970 -0.05094 0.06581 34 2PY -0.00074 0.05709 -0.00179 -0.18361 0.07612 35 2PZ -0.09228 -0.06525 -0.01905 0.08075 -0.33009 36 3S -0.22442 -0.11350 -0.40042 0.12275 -0.98704 37 3PX -0.20515 -0.20535 -0.15657 0.10524 -0.16694 38 3PY -0.25371 -0.02759 -0.21103 0.22007 -0.74817 39 3PZ 0.09971 0.20472 -0.23163 -0.34075 0.27243 40 4XX -0.01059 0.00345 -0.00586 -0.03069 0.03510 41 4YY 0.03744 0.00002 0.00460 0.05798 -0.03433 42 4ZZ -0.04553 0.02367 0.00109 0.01567 -0.03991 43 4XY 0.02719 -0.00451 0.01739 -0.03784 0.04096 44 4XZ -0.03809 0.01302 -0.00014 0.04591 -0.04318 45 4YZ 0.00364 -0.02368 0.00347 0.01377 0.00831 46 4 C 1S 0.00563 0.00197 -0.00158 -0.01612 -0.03648 47 2S -0.24039 0.12059 0.02489 0.08110 -0.12738 48 2PX 0.24220 -0.12716 0.08493 -0.17295 0.16636 49 2PY -0.09144 0.12657 -0.01589 -0.25047 0.29900 50 2PZ 0.05660 0.02613 -0.08681 -0.04490 0.04122 51 3S 0.30112 -0.10696 0.15455 -0.03438 0.75117 52 3PX -0.16672 0.13508 -0.20815 0.08712 -0.26199 53 3PY 0.12914 -0.17933 -0.16468 0.26659 -0.29107 54 3PZ -0.14554 -0.02265 -0.23859 -0.02221 -0.61181 55 4XX 0.00140 -0.00623 0.00006 0.00762 0.02764 56 4YY -0.04609 0.03436 0.00232 -0.01841 -0.06992 57 4ZZ 0.01634 0.00036 0.00635 0.00428 -0.01066 58 4XY 0.00378 -0.00183 -0.00231 -0.02933 -0.00355 59 4XZ 0.00864 -0.01230 -0.00540 0.01519 -0.02860 60 4YZ -0.03570 0.00754 0.00002 -0.03007 -0.00753 61 5 H 1S 0.12791 -0.05382 -0.01344 0.12737 0.16220 62 2S -0.09595 0.02647 -0.10864 -0.04054 -0.09926 63 6 H 1S 0.12791 -0.05383 0.01342 0.12757 -0.16205 64 2S -0.09597 0.02652 0.10863 -0.04068 0.09923 65 7 C 1S -0.01561 -0.00733 0.05308 0.00440 0.01017 66 2S -0.06291 0.23114 -0.12347 0.14729 0.21246 67 2PX 0.21106 0.38925 -0.16933 -0.11893 -0.05116 68 2PY 0.15265 -0.00991 0.03921 0.07903 0.12209 69 2PZ -0.00139 -0.07387 -0.09137 0.01518 0.24514 70 3S -0.01009 -0.29936 -1.13739 -0.44926 -0.77858 71 3PX -0.16791 -0.49283 -0.11973 0.18254 -0.01597 72 3PY -0.29026 -0.00560 0.91181 -0.28405 0.03895 73 3PZ 0.11914 0.05457 -0.34761 -0.00751 -0.69117 74 4XX -0.00590 -0.01553 0.01096 -0.02032 -0.00935 75 4YY -0.01909 0.03914 -0.00175 0.01227 0.02746 76 4ZZ -0.00677 -0.00920 0.00145 0.03424 0.00811 77 4XY -0.01448 -0.04168 -0.01514 0.02009 -0.00518 78 4XZ -0.01460 0.00764 0.02099 0.00393 -0.00569 79 4YZ -0.01268 -0.03249 -0.01289 -0.03676 0.00156 80 8 H 1S 0.02061 0.11911 0.06603 0.15073 0.02232 81 2S 0.14223 -0.07753 -0.44076 0.11708 -0.13760 82 9 C 1S -0.01561 -0.00732 -0.05308 0.00443 -0.01016 83 2S -0.06292 0.23116 0.12354 0.14752 -0.21230 84 2PX 0.21106 0.38919 0.16945 -0.11881 0.05110 85 2PY -0.15266 0.00988 0.03922 -0.07941 0.12207 86 2PZ -0.00138 -0.07388 0.09135 0.01554 -0.24517 87 3S -0.01018 -0.29966 1.13727 -0.45017 0.77808 88 3PX -0.16792 -0.49274 0.11956 0.18209 0.01615 89 3PY 0.29024 0.00547 0.91180 0.28413 0.03914 90 3PZ 0.11908 0.05445 0.34772 -0.00827 0.69117 91 4XX -0.00590 -0.01553 -0.01096 -0.02034 0.00933 92 4YY -0.01909 0.03915 0.00176 0.01234 -0.02744 93 4ZZ -0.00677 -0.00919 -0.00146 0.03423 -0.00808 94 4XY 0.01448 0.04168 -0.01513 -0.02008 -0.00520 95 4XZ -0.01460 0.00765 -0.02099 0.00391 0.00569 96 4YZ 0.01268 0.03250 -0.01288 0.03676 0.00159 97 10 H 1S 0.02061 0.11913 -0.06599 0.15082 -0.02220 98 2S 0.14220 -0.07763 0.44079 0.11693 0.13770 99 11 H 1S 0.12420 -0.02844 0.01482 0.33770 -0.17939 100 2S -0.21033 0.09020 -0.04629 -0.05242 -0.22156 101 12 H 1S 0.12421 -0.02845 -0.01482 0.33749 0.17974 102 2S -0.21035 0.09022 0.04629 -0.05266 0.22141 103 13 C 1S 0.00371 -0.00176 -0.00776 -0.00968 0.00364 104 2S -0.16898 0.03780 0.02049 0.09829 -0.18357 105 2PX -0.24019 -0.03375 -0.04982 0.27614 -0.23620 106 2PY -0.06813 -0.12024 0.04396 -0.26249 -0.02349 107 2PZ -0.31585 0.21619 -0.03901 0.08081 -0.24405 108 3S 0.22584 -0.07161 0.06304 -0.35948 0.84394 109 3PX 0.27793 0.07958 0.11521 -0.36350 0.57232 110 3PY 0.09030 0.17317 0.08175 0.35843 0.36813 111 3PZ 0.34655 -0.29610 0.08849 -0.02519 0.63991 112 4XX -0.00583 0.04767 0.01010 0.00008 -0.01471 113 4YY -0.03997 -0.01685 -0.00314 -0.02775 0.00233 114 4ZZ 0.01974 -0.02368 -0.00547 0.01839 0.00925 115 4XY 0.00558 0.01681 -0.00019 0.01247 -0.00696 116 4XZ -0.02069 -0.00015 -0.00985 -0.00232 0.00233 117 4YZ 0.01688 -0.03141 0.00036 0.03902 -0.00752 118 14 H 1S 0.14558 -0.15830 -0.01566 0.11121 0.09417 119 2S -0.08332 0.04409 -0.01416 0.02262 0.12921 120 15 H 1S 0.01800 0.14797 0.02515 0.01416 -0.05038 121 2S -0.03865 -0.08088 -0.01901 -0.02946 0.08262 122 16 C 1S 0.00371 -0.00176 0.00776 -0.00967 -0.00365 123 2S -0.16898 0.03779 -0.02049 0.09805 0.18365 124 2PX -0.24022 -0.03376 0.04980 0.27597 0.23647 125 2PY 0.06816 0.12022 0.04402 0.26255 -0.02320 126 2PZ -0.31584 0.21617 0.03902 0.08055 0.24409 127 3S 0.22588 -0.07161 -0.06307 -0.35846 -0.84431 128 3PX 0.27796 0.07962 -0.11517 -0.36303 -0.57265 129 3PY -0.09037 -0.17309 0.08167 -0.35892 0.36772 130 3PZ 0.34654 -0.29612 -0.08853 -0.02453 -0.63978 131 4XX -0.00583 0.04767 -0.01009 0.00005 0.01472 132 4YY -0.03997 -0.01685 0.00313 -0.02774 -0.00237 133 4ZZ 0.01975 -0.02368 0.00547 0.01840 -0.00923 134 4XY -0.00559 -0.01682 -0.00019 -0.01246 -0.00698 135 4XZ -0.02068 -0.00016 0.00985 -0.00231 -0.00234 136 4YZ -0.01689 0.03141 0.00037 -0.03902 -0.00756 137 17 H 1S 0.14559 -0.15830 0.01565 0.11130 -0.09404 138 2S -0.08333 0.04406 0.01415 0.02276 -0.12914 139 18 H 1S 0.01798 0.14798 -0.02512 0.01410 0.05044 140 2S -0.03866 -0.08089 0.01899 -0.02931 -0.08264 141 19 O 1S 0.00684 0.00077 -0.01247 -0.00456 -0.00378 142 2S -0.08045 -0.16958 0.09220 -0.00832 0.00551 143 2PX -0.01581 0.07260 0.00405 0.00793 0.01594 144 2PY 0.16028 0.18228 -0.28458 0.08653 0.04984 145 2PZ 0.04335 -0.03376 -0.05235 -0.04938 0.06438 146 3S 0.26648 0.62473 -0.39553 0.15532 0.27069 147 3PX 0.03664 -0.03184 -0.30857 -0.04021 -0.14026 148 3PY -0.07400 -0.20176 0.03556 -0.04241 -0.05913 149 3PZ -0.04997 -0.15965 -0.11016 -0.07103 -0.05629 150 4XX -0.01500 -0.04568 -0.02724 0.00297 0.02928 151 4YY 0.01478 -0.00489 -0.00372 0.00238 -0.00241 152 4ZZ -0.01618 -0.05296 0.02124 -0.01113 -0.00326 153 4XY -0.00092 0.00520 0.06193 0.00504 0.01651 154 4XZ 0.02742 0.04381 -0.04618 0.00004 0.02623 155 4YZ 0.00168 0.00882 0.01958 -0.00625 -0.00078 156 20 O 1S 0.00684 0.00077 0.01247 -0.00457 0.00378 157 2S -0.08045 -0.16956 -0.09225 -0.00828 -0.00554 158 2PX -0.01580 0.07261 -0.00403 0.00799 -0.01593 159 2PY -0.16026 -0.18222 -0.28464 -0.08658 0.04976 160 2PZ 0.04334 -0.03377 0.05232 -0.04927 -0.06444 161 3S 0.26647 0.62463 0.39567 0.15564 -0.27044 162 3PX 0.03660 -0.03191 0.30857 -0.04040 0.14021 163 3PY 0.07399 0.20176 0.03560 0.04249 -0.05904 164 3PZ -0.04998 -0.15965 0.11011 -0.07116 0.05621 165 4XX -0.01500 -0.04569 0.02722 0.00302 -0.02929 166 4YY 0.01478 -0.00489 0.00371 0.00238 0.00242 167 4ZZ -0.01618 -0.05295 -0.02124 -0.01111 0.00323 168 4XY 0.00091 -0.00522 0.06192 -0.00508 0.01651 169 4XZ 0.02742 0.04380 0.04620 0.00010 -0.02623 170 4YZ -0.00168 -0.00882 0.01958 0.00624 -0.00077 171 21 C 1S -0.01482 -0.02372 0.00000 -0.00488 0.00000 172 2S 0.12841 0.14508 0.00002 0.04262 0.00003 173 2PX -0.25257 -0.23378 -0.00003 0.00948 -0.00001 174 2PY 0.00005 0.00012 -0.84183 0.00010 -0.01993 175 2PZ -0.11962 -0.27310 -0.00006 -0.17864 -0.00011 176 3S -0.19953 -0.25613 -0.00003 -0.05977 -0.00006 177 3PX 0.42886 0.21379 0.00000 0.01935 0.00007 178 3PY -0.00007 -0.00020 1.45706 -0.00018 0.06925 179 3PZ 0.20587 0.57006 0.00013 0.50291 0.00032 180 4XX 0.00479 0.01347 0.00000 0.00464 0.00000 181 4YY -0.03159 -0.02818 0.00000 -0.01604 -0.00001 182 4ZZ -0.00026 -0.02572 -0.00001 -0.00239 0.00000 183 4XY 0.00000 0.00001 -0.07800 0.00000 0.00726 184 4XZ -0.00654 -0.03321 -0.00001 -0.01472 -0.00001 185 4YZ 0.00000 0.00000 -0.03733 -0.00001 0.01227 186 22 H 1S -0.01004 0.13733 0.00003 0.04850 0.00003 187 2S -0.06571 0.09267 0.00003 0.11420 0.00006 188 23 H 1S -0.04572 -0.16921 -0.00002 -0.05859 -0.00005 189 2S -0.04781 -0.08222 -0.00002 -0.22652 -0.00014 76 77 78 79 80 V V V V V Eigenvalues -- 0.58250 0.58292 0.60597 0.62645 0.64669 1 1 C 1S -0.00559 -0.03424 -0.03173 -0.01269 0.05545 2 2S -0.12968 0.03342 -0.25534 -0.05680 -0.18082 3 2PX -0.27742 -0.22532 0.28201 -0.07759 0.04377 4 2PY 0.05194 0.00514 0.17028 0.15598 0.20111 5 2PZ 0.11086 0.03245 -0.37526 -0.06265 0.11230 6 3S -0.08670 0.46050 0.36783 0.53626 0.25885 7 3PX 0.24706 0.02360 -0.26719 -0.01741 0.05756 8 3PY -0.07754 0.24424 -0.10796 -0.23191 -0.45534 9 3PZ 0.01661 -0.70376 0.43467 -0.23775 0.19054 10 4XX 0.00715 0.01973 0.00896 0.02720 -0.03743 11 4YY -0.02011 -0.00679 -0.04866 -0.03032 0.04945 12 4ZZ -0.01902 -0.03035 -0.06213 -0.00618 0.02546 13 4XY 0.00815 -0.00550 -0.03207 -0.00824 -0.00423 14 4XZ -0.02574 0.00211 -0.07267 0.02848 0.02729 15 4YZ 0.00020 0.00215 0.00732 -0.02141 -0.01833 16 2 C 1S -0.00895 0.00924 0.02908 0.02170 -0.02629 17 2S -0.08509 -0.05793 -0.18624 0.03480 0.02397 18 2PX -0.02633 -0.31462 -0.00976 -0.32421 0.16979 19 2PY 0.08383 0.13274 0.06475 -0.14506 -0.05266 20 2PZ -0.07080 -0.07151 -0.13890 0.12555 0.36226 21 3S 0.15802 -0.29953 0.35860 -0.46950 -0.01202 22 3PX 0.07310 0.28619 0.07166 0.31003 -0.15379 23 3PY -0.26330 0.03491 -0.04298 0.97357 0.04438 24 3PZ 0.24431 -0.53826 -0.00883 -0.40631 -0.12403 25 4XX 0.00087 0.00089 0.00582 0.01251 0.01639 26 4YY -0.00422 -0.01014 -0.03164 -0.02121 -0.03422 27 4ZZ -0.01258 0.00552 0.03950 0.02513 -0.01696 28 4XY -0.02294 0.02051 -0.02104 0.01567 -0.01089 29 4XZ -0.01229 0.00573 0.05174 -0.02293 -0.04421 30 4YZ -0.00247 -0.01000 -0.01165 -0.02275 0.01009 31 3 C 1S -0.00885 -0.00937 0.02908 0.02169 0.02630 32 2S -0.08575 0.05693 -0.18626 0.03484 -0.02391 33 2PX -0.03007 0.31436 -0.00974 -0.32413 -0.16996 34 2PY -0.08537 0.13179 -0.06475 0.14513 -0.05254 35 2PZ -0.07160 0.07061 -0.13894 0.12590 -0.36224 36 3S 0.15471 0.30142 0.35853 -0.46927 0.01161 37 3PX 0.07656 -0.28534 0.07161 0.30986 0.15392 38 3PY 0.26300 0.03807 0.04292 -0.97351 0.04371 39 3PZ 0.23819 0.54127 -0.00877 -0.40648 0.12389 40 4XX 0.00089 -0.00086 0.00583 0.01251 -0.01638 41 4YY -0.00434 0.01005 -0.03165 -0.02122 0.03420 42 4ZZ -0.01251 -0.00567 0.03950 0.02513 0.01698 43 4XY 0.02269 0.02080 0.02104 -0.01568 -0.01089 44 4XZ -0.01222 -0.00590 0.05174 -0.02295 0.04419 45 4YZ 0.00258 -0.00999 0.01165 0.02274 0.01010 46 4 C 1S -0.00598 0.03418 -0.03173 -0.01264 -0.05546 47 2S -0.12929 -0.03496 -0.25535 -0.05689 0.18078 48 2PX -0.28008 0.22210 0.28203 -0.07764 -0.04381 49 2PY -0.05196 0.00467 -0.17026 -0.15617 0.20100 50 2PZ 0.11127 -0.03110 -0.37525 -0.06257 -0.11234 51 3S -0.08149 -0.46154 0.36789 0.53630 -0.25850 52 3PX 0.24742 -0.02067 -0.26720 -0.01723 -0.05757 53 3PY 0.07475 0.24493 0.10797 0.23230 -0.45516 54 3PZ 0.00856 0.70395 0.43463 -0.23746 -0.19071 55 4XX 0.00738 -0.01966 0.00897 0.02717 0.03745 56 4YY -0.02019 0.00657 -0.04867 -0.03027 -0.04947 57 4ZZ -0.01937 0.03013 -0.06213 -0.00615 -0.02547 58 4XY -0.00809 -0.00558 0.03206 0.00824 -0.00424 59 4XZ -0.02571 -0.00242 -0.07268 0.02851 -0.02727 60 4YZ -0.00022 0.00217 -0.00731 0.02142 -0.01832 61 5 H 1S -0.05352 -0.07920 -0.31626 -0.09200 0.17402 62 2S -0.01787 0.21870 -0.00294 0.11512 -0.10983 63 6 H 1S -0.05444 0.07850 -0.31627 -0.09183 -0.17410 64 2S -0.01537 -0.21889 -0.00293 0.11500 0.10990 65 7 C 1S -0.01697 -0.01944 -0.01706 -0.00679 -0.02229 66 2S -0.28961 -0.06115 -0.03844 -0.11545 -0.01583 67 2PX -0.15028 -0.41072 0.01953 0.05570 -0.07505 68 2PY 0.17316 -0.32057 0.18695 -0.12279 -0.33189 69 2PZ -0.13782 -0.13294 0.03314 -0.06753 -0.14271 70 3S 0.15740 0.37817 -0.12920 0.36459 -0.14425 71 3PX 0.43579 1.05389 -0.00351 0.00417 0.25005 72 3PY -0.46877 0.06173 -0.39708 0.31313 0.76180 73 3PZ 0.24925 0.11338 0.04086 -0.04634 0.13349 74 4XX -0.01790 0.03005 -0.01017 0.01020 0.04524 75 4YY -0.04822 -0.05368 -0.02621 0.00999 -0.06452 76 4ZZ 0.02157 0.02951 -0.00096 -0.03993 0.00356 77 4XY 0.03361 -0.00059 -0.00221 0.00515 -0.00137 78 4XZ -0.02817 0.00429 -0.00235 -0.01020 -0.00388 79 4YZ 0.02356 0.01288 0.00916 0.05939 0.00985 80 8 H 1S -0.07926 -0.11328 -0.04667 -0.30001 -0.19585 81 2S 0.34518 0.08640 0.19253 -0.04769 -0.13948 82 9 C 1S -0.01720 0.01924 -0.01706 -0.00680 0.02229 83 2S -0.29032 0.05771 -0.03847 -0.11541 0.01573 84 2PX -0.15511 0.40897 0.01952 0.05581 0.07504 85 2PY -0.16931 -0.32260 -0.18694 0.12297 -0.33180 86 2PZ -0.13939 0.13131 0.03313 -0.06760 0.14266 87 3S 0.16200 -0.37623 -0.12913 0.36404 0.14463 88 3PX 0.44822 -1.04874 -0.00349 0.00391 -0.25000 89 3PY 0.46810 0.06721 0.39703 -0.31378 0.76153 90 3PZ 0.25066 -0.11049 0.04094 -0.04647 -0.13345 91 4XX -0.01754 -0.03025 -0.01017 0.01022 -0.04522 92 4YY -0.04886 0.05310 -0.02622 0.00996 0.06453 93 4ZZ 0.02191 -0.02927 -0.00096 -0.03994 -0.00360 94 4XY -0.03360 -0.00098 0.00222 -0.00514 -0.00138 95 4XZ -0.02812 -0.00462 -0.00235 -0.01021 0.00387 96 4YZ -0.02372 0.01261 -0.00916 -0.05939 0.00981 97 10 H 1S -0.08061 0.11230 -0.04667 -0.30010 0.19563 98 2S 0.34627 -0.08240 0.19255 -0.04790 0.13943 99 11 H 1S -0.04950 -0.01819 -0.06016 -0.04099 0.15376 100 2S 0.08883 0.05321 0.08310 -0.42044 -0.05218 101 12 H 1S -0.04970 0.01742 -0.06014 -0.04093 -0.15380 102 2S 0.08940 -0.05205 0.08312 -0.42050 0.05190 103 13 C 1S 0.00591 -0.00314 -0.01173 -0.00305 0.02000 104 2S -0.00940 0.03719 0.07001 -0.06128 -0.05908 105 2PX -0.01108 -0.09703 0.13851 -0.11852 0.17759 106 2PY 0.27863 0.02911 -0.09685 -0.27442 -0.27662 107 2PZ 0.03337 -0.05740 0.14590 -0.15847 0.13690 108 3S 0.24881 -0.11708 -0.03661 -0.09665 0.38045 109 3PX 0.01941 0.28227 -0.27179 0.31608 -0.48828 110 3PY -0.49720 -0.34677 0.07035 0.64296 0.56019 111 3PZ -0.10001 0.11574 -0.24101 0.47764 -0.39445 112 4XX -0.01877 0.01544 0.00730 0.02497 0.00748 113 4YY 0.05393 -0.00762 0.01428 -0.06544 0.03100 114 4ZZ -0.01852 -0.00050 -0.01550 0.01610 -0.01498 115 4XY 0.01108 0.00933 -0.01495 -0.03493 -0.00995 116 4XZ 0.01951 -0.01835 0.00465 -0.02934 0.03331 117 4YZ 0.00122 0.00669 -0.01440 -0.03397 -0.00651 118 14 H 1S -0.05015 0.00882 -0.15018 0.03700 -0.02388 119 2S -0.05563 -0.08867 -0.01945 0.23080 0.03224 120 15 H 1S -0.04370 0.01033 -0.09632 0.10368 0.02485 121 2S 0.00681 -0.09275 -0.08770 0.14014 -0.04376 122 16 C 1S 0.00587 0.00322 -0.01173 -0.00303 -0.02000 123 2S -0.00894 -0.03734 0.07003 -0.06136 0.05904 124 2PX -0.01223 0.09676 0.13854 -0.11847 -0.17774 125 2PY -0.27900 0.02563 0.09681 0.27462 -0.27646 126 2PZ 0.03267 0.05776 0.14592 -0.15838 -0.13702 127 3S 0.24740 0.12020 -0.03670 -0.09626 -0.38050 128 3PX 0.02274 -0.28189 -0.27188 0.31592 0.48866 129 3PY 0.50118 -0.34057 -0.07024 -0.64342 0.55975 130 3PZ -0.09857 -0.11697 -0.24103 0.47746 0.39479 131 4XX -0.01858 -0.01566 0.00731 0.02496 -0.00748 132 4YY 0.05383 0.00828 0.01427 -0.06543 -0.03104 133 4ZZ -0.01853 0.00027 -0.01550 0.01610 0.01499 134 4XY -0.01118 0.00920 0.01495 0.03493 -0.00993 135 4XZ 0.01929 0.01858 0.00465 -0.02931 -0.03333 136 4YZ -0.00130 0.00669 0.01440 0.03397 -0.00648 137 17 H 1S -0.05005 -0.00947 -0.15020 0.03702 0.02389 138 2S -0.05663 0.08796 -0.01945 0.23088 -0.03205 139 18 H 1S -0.04357 -0.01088 -0.09631 0.10367 -0.02474 140 2S 0.00571 0.09285 -0.08774 0.14016 0.04389 141 19 O 1S 0.00070 0.00089 0.00392 0.00281 0.00559 142 2S -0.14419 -0.07607 -0.02416 -0.12859 -0.01194 143 2PX -0.02907 -0.06696 0.01762 0.02363 -0.08602 144 2PY 0.05429 -0.03334 0.03973 -0.12466 -0.05809 145 2PZ -0.11885 -0.08435 0.00201 -0.03881 0.05790 146 3S 0.41910 -0.11923 0.05891 0.22964 -0.23275 147 3PX 0.02779 0.06913 -0.02946 -0.00900 0.13488 148 3PY -0.09437 0.04853 0.06802 -0.04125 0.00771 149 3PZ 0.04501 0.16735 -0.01204 0.04076 0.02852 150 4XX -0.04413 -0.04159 0.00667 -0.04045 -0.03516 151 4YY -0.01074 -0.01307 -0.00891 -0.03628 0.01871 152 4ZZ -0.05698 -0.04121 -0.00433 -0.04199 0.00241 153 4XY -0.02335 -0.03605 0.00069 -0.02321 -0.00375 154 4XZ -0.02184 -0.05876 0.01144 -0.00162 -0.02439 155 4YZ -0.01655 -0.02165 0.00409 -0.00721 -0.00299 156 20 O 1S 0.00071 -0.00088 0.00393 0.00281 -0.00559 157 2S -0.14508 0.07435 -0.02415 -0.12860 0.01186 158 2PX -0.02985 0.06662 0.01762 0.02360 0.08602 159 2PY -0.05390 -0.03396 -0.03973 0.12467 -0.05798 160 2PZ -0.11985 0.08296 0.00201 -0.03877 -0.05791 161 3S 0.41769 0.12413 0.05884 0.22969 0.23280 162 3PX 0.02861 -0.06878 -0.02943 -0.00900 -0.13485 163 3PY 0.09379 0.04962 -0.06803 0.04129 0.00769 164 3PZ 0.04700 -0.16678 -0.01203 0.04072 -0.02847 165 4XX -0.04461 0.04106 0.00667 -0.04046 0.03513 166 4YY -0.01090 0.01294 -0.00890 -0.03627 -0.01874 167 4ZZ -0.05746 0.04054 -0.00432 -0.04198 -0.00243 168 4XY 0.02378 -0.03577 -0.00069 0.02320 -0.00373 169 4XZ -0.02253 0.05850 0.01144 -0.00161 0.02439 170 4YZ 0.01681 -0.02146 -0.00409 0.00720 -0.00298 171 21 C 1S -0.01339 -0.00008 -0.00393 -0.00911 0.00000 172 2S 0.13392 0.00077 0.01476 0.00605 -0.00001 173 2PX -0.31964 -0.00188 -0.04695 -0.11429 -0.00003 174 2PY -0.00169 0.28184 0.00000 0.00002 0.00406 175 2PZ -0.28016 -0.00161 -0.03448 -0.08446 -0.00001 176 3S -0.20417 -0.00116 0.07412 0.04479 0.00005 177 3PX 1.23000 0.00722 0.08588 0.44169 0.00014 178 3PY 0.00276 -0.46357 0.00000 -0.00005 -0.04099 179 3PZ 0.95387 0.00551 0.09766 0.31139 0.00006 180 4XX 0.02724 0.00016 -0.00285 0.01225 0.00000 181 4YY -0.03110 -0.00018 0.00298 0.02450 0.00001 182 4ZZ -0.03339 -0.00020 -0.00042 -0.05074 -0.00002 183 4XY -0.00001 0.00163 0.00000 0.00000 -0.00913 184 4XZ 0.03159 0.00019 0.00663 0.01389 0.00001 185 4YZ 0.00012 -0.02011 0.00000 0.00000 0.00020 186 22 H 1S -0.20351 -0.00121 -0.03742 -0.10418 -0.00005 187 2S -0.10948 -0.00066 0.00857 -0.05199 -0.00003 188 23 H 1S -0.23747 -0.00140 -0.02162 -0.21994 -0.00008 189 2S -0.56468 -0.00328 -0.08102 -0.10697 -0.00002 81 82 83 84 85 V V V V V Eigenvalues -- 0.65172 0.68028 0.69177 0.72548 0.73815 1 1 C 1S 0.02706 -0.01105 0.00308 -0.00261 0.01282 2 2S -0.03193 -0.07466 -0.11112 -0.06393 -0.01150 3 2PX -0.20964 -0.42530 0.03914 0.10110 -0.28297 4 2PY 0.11674 -0.02751 0.03271 0.01846 0.22122 5 2PZ 0.17572 0.32686 -0.09946 -0.03106 0.05323 6 3S 0.27775 0.34001 -0.06816 -0.21052 0.31270 7 3PX 0.34105 0.67916 0.04640 -0.30896 0.49909 8 3PY -0.37549 -0.37670 0.06226 -0.11396 -0.00537 9 3PZ -0.24944 -0.65722 0.30867 0.15547 -0.61340 10 4XX -0.00579 0.00643 0.00540 0.00329 -0.00989 11 4YY 0.02392 0.00064 -0.01210 -0.01484 0.02903 12 4ZZ 0.01605 -0.01298 -0.00242 -0.00506 0.00717 13 4XY -0.00470 -0.00628 -0.00836 -0.00299 0.00715 14 4XZ 0.04812 0.00093 -0.02597 -0.00398 0.00670 15 4YZ 0.00861 -0.00426 0.05507 0.02041 0.01717 16 2 C 1S -0.01398 -0.00843 0.01428 -0.00264 -0.00060 17 2S 0.21853 0.01757 -0.19789 0.20496 -0.02614 18 2PX -0.26829 0.02133 -0.00014 -0.60132 0.31967 19 2PY -0.18286 0.00739 0.30000 0.00465 -0.13153 20 2PZ 0.06295 -0.03476 0.04322 -0.05538 -0.20335 21 3S -0.74027 -0.24387 0.42970 -0.65688 -0.46607 22 3PX 0.39136 -0.13877 -0.38500 1.28394 -0.57648 23 3PY 0.61126 0.01740 -0.67406 -0.02734 0.44591 24 3PZ 0.24669 0.38551 0.09343 0.44619 -0.10164 25 4XX 0.00163 0.01037 -0.01113 -0.01102 -0.01415 26 4YY -0.01558 -0.00525 0.03445 0.03788 0.00750 27 4ZZ 0.01442 -0.00481 -0.01712 -0.00589 -0.01533 28 4XY 0.00391 0.02114 -0.01552 0.00185 -0.02189 29 4XZ -0.03870 -0.02206 -0.00298 -0.00527 -0.01398 30 4YZ -0.01260 0.02804 0.00586 -0.01375 -0.01521 31 3 C 1S 0.01397 0.00842 0.01429 -0.00263 0.00059 32 2S -0.21849 -0.01743 -0.19794 0.20499 0.02587 33 2PX 0.26828 -0.02129 -0.00018 -0.60151 -0.31937 34 2PY -0.18281 0.00760 -0.29998 -0.00470 -0.13175 35 2PZ -0.06300 0.03473 0.04332 -0.05527 0.20375 36 3S 0.74015 0.24352 0.43018 -0.65653 0.46683 37 3PX -0.39124 0.13890 -0.38478 1.28417 0.57586 38 3PY 0.61112 0.01686 0.67413 0.02756 0.44663 39 3PZ -0.24654 -0.38563 0.09322 0.44623 0.10075 40 4XX -0.00162 -0.01036 -0.01113 -0.01101 0.01416 41 4YY 0.01557 0.00522 0.03445 0.03788 -0.00752 42 4ZZ -0.01441 0.00482 -0.01711 -0.00587 0.01529 43 4XY 0.00391 0.02113 0.01554 -0.00186 -0.02190 44 4XZ 0.03870 0.02207 -0.00296 -0.00525 0.01397 45 4YZ -0.01260 0.02804 -0.00585 0.01374 -0.01526 46 4 C 1S -0.02706 0.01105 0.00309 -0.00262 -0.01279 47 2S 0.03192 0.07474 -0.11109 -0.06390 0.01145 48 2PX 0.20962 0.42526 0.03949 0.10131 0.28316 49 2PY 0.11671 -0.02754 -0.03270 -0.01836 0.22138 50 2PZ -0.17570 -0.32679 -0.09970 -0.03116 -0.05312 51 3S -0.27778 -0.33991 -0.06837 -0.21080 -0.31240 52 3PX -0.34103 -0.67921 0.04584 -0.30930 -0.49919 53 3PY -0.37540 -0.37658 -0.06238 0.11395 -0.00578 54 3PZ 0.24941 0.65696 0.30935 0.15596 0.61333 55 4XX 0.00580 -0.00644 0.00539 0.00330 0.00986 56 4YY -0.02392 -0.00064 -0.01210 -0.01486 -0.02901 57 4ZZ -0.01606 0.01299 -0.00241 -0.00507 -0.00715 58 4XY -0.00471 -0.00629 0.00836 0.00299 0.00715 59 4XZ -0.04811 -0.00090 -0.02598 -0.00399 -0.00669 60 4YZ 0.00862 -0.00422 -0.05507 -0.02040 0.01718 61 5 H 1S 0.12496 -0.04828 0.07858 -0.01076 0.11898 62 2S -0.07853 0.20194 -0.22957 -0.01104 0.02314 63 6 H 1S -0.12500 0.04824 0.07860 -0.01082 -0.11881 64 2S 0.07855 -0.20178 -0.22974 -0.01109 -0.02326 65 7 C 1S 0.00301 0.01236 0.01252 0.01722 -0.00356 66 2S 0.14489 -0.01084 -0.24294 0.17813 -0.30953 67 2PX 0.25110 0.24591 -0.00235 0.08642 -0.33623 68 2PY -0.09193 0.03585 -0.19383 0.05981 0.35318 69 2PZ 0.00411 -0.02748 -0.30357 -0.10745 0.10838 70 3S -0.82824 -0.15689 0.58327 -0.73278 1.81397 71 3PX -0.69244 -0.66927 0.20376 -0.10488 0.96937 72 3PY 0.46507 -0.11388 0.42043 -0.34491 -1.05986 73 3PZ -0.46834 -0.05556 0.52442 -0.00376 0.36070 74 4XX 0.01583 -0.02127 0.02834 -0.00626 -0.02782 75 4YY -0.01912 0.00451 -0.00311 0.01199 0.05514 76 4ZZ 0.00199 0.00773 -0.03120 0.02418 -0.01515 77 4XY -0.00552 -0.00003 0.01236 -0.04183 0.01506 78 4XZ -0.01721 -0.01094 0.01008 -0.00442 0.00246 79 4YZ 0.00196 -0.00792 -0.01283 -0.01986 0.00174 80 8 H 1S -0.03775 0.14249 0.09275 0.15543 0.00466 81 2S -0.30783 -0.04329 -0.05782 0.10471 0.30465 82 9 C 1S -0.00302 -0.01237 0.01251 0.01722 0.00355 83 2S -0.14491 0.01095 -0.24291 0.17827 0.30949 84 2PX -0.25113 -0.24593 -0.00243 0.08658 0.33628 85 2PY -0.09193 0.03576 0.19389 -0.05965 0.35316 86 2PZ -0.00408 0.02768 -0.30361 -0.10755 -0.10831 87 3S 0.82832 0.15673 0.58335 -0.73348 -1.81389 88 3PX 0.69243 0.66915 0.20404 -0.10528 -0.96932 89 3PY 0.46504 -0.11375 -0.42041 0.34451 -1.05988 90 3PZ 0.46832 0.05521 0.52451 -0.00371 -0.36088 91 4XX -0.01584 0.02125 0.02836 -0.00624 0.02785 92 4YY 0.01912 -0.00450 -0.00311 0.01197 -0.05515 93 4ZZ -0.00199 -0.00771 -0.03120 0.02418 0.01513 94 4XY -0.00552 -0.00004 -0.01236 0.04184 0.01502 95 4XZ 0.01721 0.01093 0.01009 -0.00442 -0.00250 96 4YZ 0.00195 -0.00794 0.01282 0.01985 0.00168 97 10 H 1S 0.03769 -0.14261 0.09266 0.15540 -0.00498 98 2S 0.30783 0.04329 -0.05775 0.10470 -0.30441 99 11 H 1S 0.00795 0.11803 0.09503 0.08245 -0.11913 100 2S 0.08407 -0.02841 0.18090 -0.03269 0.15575 101 12 H 1S -0.00799 -0.11810 0.09496 0.08249 0.11904 102 2S -0.08411 0.02826 0.18094 -0.03281 -0.15539 103 13 C 1S -0.03344 0.01268 0.00232 0.02057 -0.00227 104 2S 0.36318 -0.14244 -0.06156 -0.07657 0.02994 105 2PX 0.18182 -0.05327 -0.11957 -0.02744 0.17431 106 2PY 0.43150 -0.38021 -0.03953 0.27250 0.05965 107 2PZ 0.18928 -0.00892 0.21922 -0.14513 0.11644 108 3S -1.35452 0.49368 -0.19850 0.88294 -0.04560 109 3PX -0.73034 0.17916 0.18226 0.18422 -0.57264 110 3PY -1.10585 1.17794 0.02602 -0.60387 -0.56072 111 3PZ -0.70740 0.22616 -0.55613 0.47771 -0.48974 112 4XX 0.00854 -0.02161 0.02303 0.02160 0.01862 113 4YY -0.03530 0.03474 -0.01660 0.01567 -0.00759 114 4ZZ 0.01897 -0.01538 -0.02915 -0.00282 -0.01239 115 4XY 0.00597 -0.00590 0.08187 -0.00065 0.00119 116 4XZ -0.00446 -0.02043 -0.01862 0.04491 0.02132 117 4YZ 0.00853 0.00060 -0.01215 -0.02206 -0.00450 118 14 H 1S -0.08928 0.09935 -0.11470 0.01204 -0.17252 119 2S -0.27918 0.27605 -0.11285 0.12614 -0.24110 120 15 H 1S -0.16702 0.09436 0.26511 0.14315 -0.00006 121 2S -0.29320 0.23799 -0.07187 -0.08456 -0.29293 122 16 C 1S 0.03344 -0.01269 0.00232 0.02057 0.00224 123 2S -0.36319 0.14247 -0.06152 -0.07660 -0.02996 124 2PX -0.18185 0.05330 -0.11956 -0.02760 -0.17404 125 2PY 0.43150 -0.38020 0.03933 -0.27250 0.05977 126 2PZ -0.18930 0.00875 0.21914 -0.14523 -0.11629 127 3S 1.35461 -0.49364 -0.19869 0.88300 0.04520 128 3PX 0.73044 -0.17916 0.18219 0.18473 0.57178 129 3PY -1.10593 1.17786 -0.02547 0.60367 -0.56083 130 3PZ 0.70740 -0.22572 -0.55607 0.47810 0.48909 131 4XX -0.00854 0.02159 0.02302 0.02159 -0.01867 132 4YY 0.03529 -0.03474 -0.01661 0.01566 0.00761 133 4ZZ -0.01896 0.01540 -0.02913 -0.00281 0.01238 134 4XY 0.00598 -0.00585 -0.08187 0.00065 0.00116 135 4XZ 0.00446 0.02044 -0.01862 0.04490 -0.02133 136 4YZ 0.00855 0.00058 0.01216 0.02206 -0.00457 137 17 H 1S 0.08926 -0.09927 -0.11470 0.01215 0.17246 138 2S 0.27923 -0.27597 -0.11294 0.12627 0.24071 139 18 H 1S 0.16703 -0.09453 0.26505 0.14313 -0.00019 140 2S 0.29324 -0.23791 -0.07194 -0.08439 0.29266 141 19 O 1S -0.00306 -0.00532 0.00254 -0.01048 0.00591 142 2S -0.08957 -0.08655 0.03185 0.03917 0.05299 143 2PX 0.07769 0.11961 -0.13645 0.13296 -0.06776 144 2PY 0.03026 0.05696 -0.09916 0.07875 -0.01605 145 2PZ -0.01282 -0.13673 0.09673 -0.01338 0.01190 146 3S 0.51422 0.46031 -0.39340 0.21362 -0.50772 147 3PX -0.13523 -0.12472 0.21859 -0.22017 0.19597 148 3PY -0.08221 -0.06047 0.05733 -0.05992 0.10746 149 3PZ -0.06454 0.00463 0.05050 -0.05638 0.12980 150 4XX -0.01616 -0.00965 -0.03324 0.01996 0.01823 151 4YY -0.02508 -0.03831 0.02545 0.01238 -0.00103 152 4ZZ -0.01865 -0.02238 0.01076 -0.00366 0.02304 153 4XY 0.00929 0.00120 -0.00982 0.00298 -0.02224 154 4XZ 0.01857 0.00571 -0.04168 -0.00043 -0.02490 155 4YZ 0.02211 0.01684 -0.00349 0.02437 -0.04002 156 20 O 1S 0.00306 0.00532 0.00254 -0.01048 -0.00590 157 2S 0.08953 0.08649 0.03192 0.03918 -0.05294 158 2PX -0.07769 -0.11954 -0.13653 0.13296 0.06778 159 2PY 0.03029 0.05694 0.09919 -0.07877 -0.01600 160 2PZ 0.01280 0.13665 0.09682 -0.01336 -0.01198 161 3S -0.51415 -0.46004 -0.39368 0.21374 0.50752 162 3PX 0.13523 0.12461 0.21865 -0.22023 -0.19591 163 3PY -0.08222 -0.06043 -0.05738 0.05996 0.10739 164 3PZ 0.06455 -0.00466 0.05046 -0.05646 -0.12982 165 4XX 0.01616 0.00966 -0.03324 0.01996 -0.01823 166 4YY 0.02507 0.03828 0.02548 0.01240 0.00103 167 4ZZ 0.01864 0.02236 0.01078 -0.00366 -0.02299 168 4XY 0.00929 0.00120 0.00983 -0.00299 -0.02224 169 4XZ -0.01857 -0.00569 -0.04168 -0.00042 0.02494 170 4YZ 0.02211 0.01685 0.00350 -0.02439 -0.03998 171 21 C 1S 0.00000 0.00000 0.00619 0.02053 0.00000 172 2S 0.00000 0.00003 -0.09205 0.00951 0.00001 173 2PX -0.00001 0.00001 -0.01958 -0.03797 0.00003 174 2PY 0.01457 0.05929 0.00002 0.00001 0.04079 175 2PZ -0.00002 -0.00007 0.15462 0.04683 -0.00009 176 3S 0.00002 0.00000 0.06217 -0.10415 0.00002 177 3PX 0.00004 -0.00007 0.30955 -0.03023 -0.00022 178 3PY -0.01168 -0.09546 -0.00005 -0.00005 -0.17811 179 3PZ 0.00006 0.00020 -0.41095 -0.24275 0.00032 180 4XX 0.00000 0.00000 0.00406 -0.01178 0.00003 181 4YY 0.00000 0.00001 -0.02021 -0.00829 0.00001 182 4ZZ -0.00001 -0.00001 0.01101 0.04668 -0.00003 183 4XY 0.00649 0.01354 0.00000 0.00000 -0.00509 184 4XZ 0.00000 -0.00002 0.05214 0.01092 -0.00006 185 4YZ 0.00623 -0.00342 0.00000 0.00000 -0.00594 186 22 H 1S -0.00003 0.00005 -0.20244 0.11889 0.00021 187 2S 0.00001 0.00006 -0.17286 -0.04199 0.00001 188 23 H 1S -0.00003 -0.00008 0.13354 0.27278 -0.00018 189 2S -0.00003 -0.00004 0.03664 -0.00113 0.00004 86 87 88 89 90 V V V V V Eigenvalues -- 0.74709 0.76305 0.80486 0.81302 0.82474 1 1 C 1S -0.01221 -0.02003 -0.02024 0.01431 0.00355 2 2S 0.02233 0.21875 0.05085 -0.07754 -0.04123 3 2PX -0.22125 -0.07119 -0.06547 0.17872 -0.09735 4 2PY 0.11382 0.16100 0.17426 -0.23612 -0.00297 5 2PZ 0.05028 -0.20232 0.02544 -0.05898 -0.06327 6 3S 0.27167 -0.95301 0.57511 0.97434 -0.19764 7 3PX 0.17025 0.23207 0.28364 -0.25685 0.19303 8 3PY -0.25392 -0.45437 -0.64312 0.65059 -0.08946 9 3PZ -0.39468 0.45503 -0.66257 -0.05482 0.20520 10 4XX 0.02253 0.02451 0.00098 -0.04548 0.00857 11 4YY -0.01613 -0.00379 0.02835 0.01700 -0.00641 12 4ZZ -0.00168 -0.02143 -0.02642 0.02661 -0.00917 13 4XY -0.00061 0.02102 0.00257 -0.02251 0.01102 14 4XZ -0.00213 0.00216 -0.01637 0.00747 0.01046 15 4YZ -0.05012 0.05558 -0.00008 -0.02726 0.02499 16 2 C 1S 0.01329 0.00256 0.01210 -0.01071 -0.00455 17 2S 0.02108 0.13453 -0.15460 0.27156 -0.12685 18 2PX 0.05436 0.03452 0.34002 -0.02894 0.08317 19 2PY -0.28883 -0.10285 0.08670 -0.12306 0.03061 20 2PZ -0.05047 -0.55749 -0.16222 0.18856 -0.06286 21 3S -0.25835 0.13583 0.58133 -0.73562 0.49441 22 3PX -0.13961 0.12672 -1.21183 0.01499 -0.14547 23 3PY 1.04305 -0.00951 -0.02337 0.13520 -0.11007 24 3PZ -0.15821 1.26013 -0.06877 -0.78527 0.23287 25 4XX 0.01097 -0.03178 0.02418 -0.00885 0.00132 26 4YY -0.03195 0.02715 -0.03337 0.01843 -0.01717 27 4ZZ 0.01937 0.03468 0.01519 -0.00202 0.00396 28 4XY -0.00147 -0.00036 0.01275 0.00434 -0.00288 29 4XZ 0.00288 0.00951 0.01783 0.00125 -0.00678 30 4YZ -0.00552 -0.04401 0.00464 0.01691 -0.00798 31 3 C 1S 0.01329 0.00256 -0.01210 -0.01070 -0.00455 32 2S 0.02112 0.13461 0.15470 0.27160 -0.12686 33 2PX 0.05414 0.03438 -0.34002 -0.02897 0.08319 34 2PY 0.28870 0.10282 0.08670 0.12306 -0.03059 35 2PZ -0.05031 -0.55734 0.16219 0.18848 -0.06278 36 3S -0.25801 0.13564 -0.58158 -0.73603 0.49449 37 3PX -0.13924 0.12705 1.21172 0.01515 -0.14560 38 3PY -1.04263 0.00943 -0.02332 -0.13542 0.11003 39 3PZ -0.15824 1.26010 0.06883 -0.78510 0.23258 40 4XX 0.01098 -0.03176 -0.02418 -0.00883 0.00132 41 4YY -0.03196 0.02714 0.03336 0.01842 -0.01717 42 4ZZ 0.01939 0.03468 -0.01518 -0.00202 0.00396 43 4XY 0.00145 0.00035 0.01275 -0.00435 0.00288 44 4XZ 0.00290 0.00951 -0.01783 0.00125 -0.00678 45 4YZ 0.00552 0.04400 0.00465 -0.01691 0.00797 46 4 C 1S -0.01222 -0.02004 0.02024 0.01430 0.00356 47 2S 0.02233 0.21872 -0.05083 -0.07750 -0.04126 48 2PX -0.22102 -0.07106 0.06551 0.17881 -0.09735 49 2PY -0.11368 -0.16085 0.17427 0.23601 0.00302 50 2PZ 0.05022 -0.20228 -0.02548 -0.05892 -0.06325 51 3S 0.27150 -0.95283 -0.57507 0.97468 -0.19758 52 3PX 0.16983 0.23181 -0.28370 -0.25719 0.19307 53 3PY 0.25392 0.45439 -0.64321 -0.65007 0.08920 54 3PZ -0.39416 0.45505 0.66264 -0.05529 0.20517 55 4XX 0.02254 0.02451 -0.00099 -0.04547 0.00856 56 4YY -0.01615 -0.00380 -0.02834 0.01701 -0.00641 57 4ZZ -0.00169 -0.02142 0.02641 0.02660 -0.00917 58 4XY 0.00061 -0.02102 0.00258 0.02251 -0.01102 59 4XZ -0.00213 0.00216 0.01637 0.00748 0.01045 60 4YZ 0.05014 -0.05556 -0.00008 0.02726 -0.02498 61 5 H 1S -0.15954 -0.03614 -0.01139 0.02825 0.08469 62 2S 0.32047 -0.11177 0.43470 -0.21001 -0.17872 63 6 H 1S -0.15964 -0.03620 0.01133 0.02822 0.08469 64 2S 0.32044 -0.11171 -0.43473 -0.20962 -0.17880 65 7 C 1S 0.00482 -0.00630 -0.00772 0.00232 -0.02181 66 2S -0.13215 0.14630 0.06510 0.03746 0.01830 67 2PX -0.01090 -0.16322 0.14947 -0.09578 -0.02935 68 2PY 0.02971 -0.09294 -0.45786 0.11429 -0.01698 69 2PZ -0.02763 0.20280 0.16799 -0.02387 -0.01194 70 3S 0.12746 0.23606 -1.02544 -0.13355 0.06204 71 3PX -0.12397 0.10784 -0.61651 0.23538 0.04035 72 3PY -0.12483 0.32841 1.70504 -0.30820 0.11614 73 3PZ 0.06524 -0.18898 -0.36385 0.14849 -0.05656 74 4XX -0.01211 -0.02361 0.01204 0.02511 -0.04624 75 4YY -0.02134 0.03122 -0.07974 -0.01742 0.01785 76 4ZZ 0.01805 0.00370 0.02497 0.02677 -0.01479 77 4XY -0.07015 0.03951 -0.00314 0.00066 0.00226 78 4XZ 0.02708 0.02694 0.01692 0.05696 -0.05355 79 4YZ -0.05115 -0.01245 -0.01772 -0.02227 0.02976 80 8 H 1S 0.30462 0.03183 0.15995 0.11621 -0.23274 81 2S -0.30887 -0.22558 -0.76532 0.03727 0.12808 82 9 C 1S 0.00483 -0.00630 0.00772 0.00233 -0.02181 83 2S -0.13186 0.14661 -0.06513 0.03752 0.01830 84 2PX -0.01062 -0.16297 -0.14949 -0.09574 -0.02934 85 2PY -0.02941 0.09330 -0.45786 -0.11414 0.01691 86 2PZ -0.02773 0.20274 -0.16797 -0.02380 -0.01201 87 3S 0.12583 0.23433 1.02562 -0.13397 0.06223 88 3PX -0.12477 0.10709 0.61650 0.23513 0.04043 89 3PY 0.12390 -0.32957 1.70499 0.30771 -0.11584 90 3PZ 0.06496 -0.18935 0.36398 0.14820 -0.05627 91 4XX -0.01209 -0.02358 -0.01203 0.02511 -0.04624 92 4YY -0.02139 0.03116 0.07973 -0.01744 0.01787 93 4ZZ 0.01806 0.00372 -0.02497 0.02679 -0.01480 94 4XY 0.07016 -0.03950 -0.00315 -0.00065 -0.00226 95 4XZ 0.02709 0.02694 -0.01691 0.05696 -0.05356 96 4YZ 0.05115 0.01245 -0.01770 0.02227 -0.02976 97 10 H 1S 0.30463 0.03183 -0.15991 0.11629 -0.23278 98 2S -0.30911 -0.22597 0.76527 0.03696 0.12832 99 11 H 1S -0.03191 0.13869 0.02175 0.04552 -0.05992 100 2S -0.43274 -0.05376 -0.10144 0.00556 0.03188 101 12 H 1S -0.03180 0.13881 -0.02177 0.04553 -0.05992 102 2S -0.43291 -0.05378 0.10158 0.00561 0.03192 103 13 C 1S -0.00493 0.02119 0.00062 0.00547 -0.00248 104 2S 0.06882 0.08091 0.01306 0.05600 0.04213 105 2PX -0.04981 -0.18923 0.01354 -0.01739 0.02769 106 2PY -0.14844 0.13637 0.22723 -0.00293 -0.03281 107 2PZ -0.05476 -0.02906 -0.38734 -0.06984 -0.03290 108 3S -0.26771 0.14587 -0.07870 -0.35953 -0.14384 109 3PX 0.21965 0.65381 0.23001 -0.01004 -0.03121 110 3PY 0.45949 -0.15031 -1.04913 0.17390 0.05974 111 3PZ 0.30515 0.14123 1.30879 0.19107 -0.01574 112 4XX 0.00633 0.02778 0.04700 0.02608 0.00364 113 4YY -0.01690 0.00218 -0.01877 -0.00964 0.00598 114 4ZZ 0.01475 0.00979 -0.02142 -0.00799 -0.00603 115 4XY -0.04705 0.00060 0.00243 -0.00567 0.01018 116 4XZ -0.01873 0.00568 0.01295 -0.00610 -0.01203 117 4YZ -0.02498 -0.04250 -0.01033 -0.00552 -0.01623 118 14 H 1S 0.01811 0.08876 -0.17663 -0.00370 -0.05373 119 2S 0.26077 0.15210 0.54926 0.21724 0.07977 120 15 H 1S -0.05703 0.24702 0.19035 0.11705 0.02705 121 2S 0.20344 0.20502 -0.36144 -0.02037 -0.04377 122 16 C 1S -0.00493 0.02120 -0.00061 0.00547 -0.00248 123 2S 0.06880 0.08094 -0.01306 0.05604 0.04211 124 2PX -0.04998 -0.18931 -0.01354 -0.01740 0.02764 125 2PY 0.14847 -0.13633 0.22719 0.00295 0.03277 126 2PZ -0.05478 -0.02908 0.38738 -0.06984 -0.03288 127 3S -0.26770 0.14564 0.07861 -0.35981 -0.14377 128 3PX 0.22023 0.65403 -0.23008 -0.01005 -0.03104 129 3PY -0.45983 0.15006 -1.04907 -0.17400 -0.05953 130 3PZ 0.30534 0.14124 -1.30887 0.19097 -0.01569 131 4XX 0.00633 0.02778 -0.04700 0.02609 0.00363 132 4YY -0.01691 0.00218 0.01877 -0.00963 0.00598 133 4ZZ 0.01475 0.00980 0.02143 -0.00800 -0.00602 134 4XY 0.04705 -0.00060 0.00244 0.00566 -0.01018 135 4XZ -0.01874 0.00567 -0.01295 -0.00612 -0.01203 136 4YZ 0.02497 0.04250 -0.01035 0.00552 0.01623 137 17 H 1S 0.01822 0.08885 0.17672 -0.00374 -0.05368 138 2S 0.26087 0.15217 -0.54931 0.21729 0.07971 139 18 H 1S -0.05702 0.24701 -0.19034 0.11710 0.02702 140 2S 0.20370 0.20516 0.36152 -0.02037 -0.04371 141 19 O 1S -0.01075 0.00577 0.00410 0.00802 -0.00382 142 2S -0.03448 -0.02257 -0.03045 -0.18144 0.17791 143 2PX -0.04302 -0.07618 -0.01807 -0.19286 0.17578 144 2PY 0.16258 -0.08070 0.01317 -0.04393 0.02572 145 2PZ 0.07633 0.00936 0.00091 -0.07579 0.20050 146 3S 0.25863 -0.07809 0.13723 0.00563 -0.14751 147 3PX -0.05326 0.11353 0.10038 0.26610 -0.11899 148 3PY -0.19188 0.03884 -0.12403 0.23151 -0.13601 149 3PZ 0.04967 0.02484 0.02616 -0.06394 -0.31848 150 4XX -0.00695 0.00829 -0.01902 -0.04718 0.07344 151 4YY 0.02046 -0.01746 0.02966 -0.06179 0.06072 152 4ZZ -0.04610 -0.01042 -0.01716 -0.05523 0.03658 153 4XY 0.01373 -0.00861 0.03109 0.02248 -0.03531 154 4XZ -0.03087 0.00710 0.00349 -0.03576 -0.00759 155 4YZ 0.03916 -0.01439 0.01024 0.03353 0.02396 156 20 O 1S -0.01075 0.00576 -0.00410 0.00802 -0.00382 157 2S -0.03451 -0.02265 0.03043 -0.18146 0.17792 158 2PX -0.04297 -0.07613 0.01799 -0.19284 0.17578 159 2PY -0.16261 0.08069 0.01315 0.04393 -0.02573 160 2PZ 0.07632 0.00935 -0.00091 -0.07582 0.20051 161 3S 0.25900 -0.07763 -0.13725 0.00578 -0.14759 162 3PX -0.05343 0.11338 -0.10027 0.26606 -0.11896 163 3PY 0.19197 -0.03875 -0.12404 -0.23148 0.13600 164 3PZ 0.04957 0.02476 -0.02616 -0.06394 -0.31848 165 4XX -0.00696 0.00826 0.01901 -0.04718 0.07344 166 4YY 0.02047 -0.01746 -0.02967 -0.06178 0.06072 167 4ZZ -0.04612 -0.01045 0.01716 -0.05525 0.03658 168 4XY -0.01375 0.00859 0.03108 -0.02248 0.03532 169 4XZ -0.03084 0.00711 -0.00348 -0.03576 -0.00759 170 4YZ -0.03919 0.01436 0.01024 -0.03354 -0.02396 171 21 C 1S -0.01027 -0.01308 -0.00001 -0.03638 0.04840 172 2S -0.06041 0.09783 0.00000 -0.29449 0.17742 173 2PX -0.10443 0.07455 0.00004 0.33815 0.11387 174 2PY 0.00001 0.00001 0.00342 0.00001 0.00002 175 2PZ 0.25451 -0.04916 -0.00002 -0.54426 -0.68810 176 3S 0.01755 -0.15512 0.00000 0.67905 -0.44914 177 3PX 0.65962 -0.20895 -0.00004 -0.61411 -0.35082 178 3PY -0.00008 -0.00004 -0.07795 -0.00003 -0.00003 179 3PZ -0.78217 0.14698 0.00007 1.32606 1.42385 180 4XX -0.05426 -0.01382 -0.00001 -0.05375 -0.04496 181 4YY -0.05374 0.03185 0.00000 -0.02644 0.01357 182 4ZZ 0.06081 -0.01815 0.00000 0.01008 0.11149 183 4XY -0.00001 0.00000 0.01158 0.00000 0.00000 184 4XZ 0.11369 -0.00886 0.00000 0.06830 0.07692 185 4YZ -0.00001 0.00000 0.01395 0.00000 0.00000 186 22 H 1S -0.42942 -0.10605 -0.00007 -0.53920 -0.10198 187 2S -0.18985 0.23687 0.00009 1.03415 1.09344 188 23 H 1S 0.33013 -0.14069 -0.00004 0.00711 0.76015 189 2S -0.03552 0.06885 -0.00003 -1.06661 -1.32159 91 92 93 94 95 V V V V V Eigenvalues -- 0.83567 0.84782 0.84912 0.85912 0.86660 1 1 C 1S -0.01250 -0.01449 0.01500 0.00235 -0.02009 2 2S 0.25392 0.11412 0.04187 0.05279 0.19903 3 2PX -0.03025 0.02880 -0.33329 -0.01734 0.18894 4 2PY -0.35213 0.15273 -0.43403 -0.10251 0.09685 5 2PZ 0.04055 0.08961 -0.27542 -0.19367 0.45530 6 3S -1.50832 -0.57199 -1.45215 0.40613 0.16840 7 3PX 0.19907 -0.11658 1.39336 0.03489 -0.57354 8 3PY 0.79542 -0.33553 1.94916 0.34587 -0.59494 9 3PZ 0.26970 -0.12729 1.49219 0.25187 -1.43827 10 4XX 0.01685 0.01189 0.01004 -0.03513 0.01871 11 4YY -0.04398 0.00430 -0.06330 0.01873 0.03643 12 4ZZ 0.02807 -0.01554 0.01934 0.01811 -0.00623 13 4XY -0.00168 0.00060 -0.00844 -0.02050 -0.01834 14 4XZ 0.02264 -0.01510 0.00484 -0.01952 -0.03007 15 4YZ 0.00641 -0.00050 -0.00571 0.00660 -0.04853 16 2 C 1S -0.01294 0.01210 -0.00767 0.00056 -0.02484 17 2S 0.06634 -0.00506 -0.06927 0.09014 0.23058 18 2PX -0.13256 -0.14529 0.24996 -0.02732 0.02279 19 2PY -0.00024 0.17010 0.24165 -0.04599 0.23532 20 2PZ -0.00498 -0.02385 0.16203 0.01894 0.12383 21 3S -0.32098 -0.21212 1.44454 -0.06076 -0.78223 22 3PX 0.48954 0.32531 -1.39686 -0.19573 -0.30422 23 3PY -0.28823 -0.27541 -1.22502 0.00074 -0.25871 24 3PZ 0.74792 0.39151 -0.48577 -0.32997 -0.36027 25 4XX -0.03973 0.01100 -0.01073 0.01118 0.05055 26 4YY 0.04020 0.01004 -0.00024 -0.00271 -0.08247 27 4ZZ -0.01086 -0.00434 0.03241 0.00406 0.03979 28 4XY -0.00201 0.00964 -0.03195 -0.01348 -0.00922 29 4XZ -0.03136 -0.00028 0.00021 0.00556 0.00511 30 4YZ -0.00530 -0.00710 0.00125 -0.00983 0.04976 31 3 C 1S 0.01294 0.01206 0.00773 0.00057 0.02484 32 2S -0.06635 -0.00541 0.06928 0.09003 -0.23061 33 2PX 0.13264 -0.14401 -0.25069 -0.02717 -0.02280 34 2PY -0.00024 -0.17139 0.24073 0.04587 0.23518 35 2PZ 0.00497 -0.02307 -0.16217 0.01890 -0.12385 36 3S 0.32126 -0.20465 -1.44555 -0.05927 0.78226 37 3PX -0.48959 0.31809 1.39811 -0.19637 0.30443 38 3PY -0.28803 0.28165 -1.22353 0.00029 -0.25839 39 3PZ -0.74793 0.38897 0.48771 -0.32981 0.36067 40 4XX 0.03972 0.01098 0.01078 0.01115 -0.05055 41 4YY -0.04020 0.01000 0.00029 -0.00267 0.08247 42 4ZZ 0.01087 -0.00416 -0.03242 0.00408 -0.03978 43 4XY -0.00201 -0.00948 -0.03198 0.01350 -0.00920 44 4XZ 0.03137 -0.00026 -0.00021 0.00557 -0.00510 45 4YZ -0.00530 0.00708 0.00129 0.00987 0.04976 46 4 C 1S 0.01250 -0.01441 -0.01507 0.00237 0.02009 47 2S -0.25393 0.11429 -0.04126 0.05275 -0.19904 48 2PX 0.03021 0.02717 0.33332 -0.01768 -0.18896 49 2PY -0.35206 -0.15080 -0.43479 0.10283 0.09681 50 2PZ -0.04062 0.08827 0.27573 -0.19420 -0.45521 51 3S 1.50831 -0.57870 1.44935 0.40473 -0.16889 52 3PX -0.19894 -0.10973 -1.39357 0.03622 0.57350 53 3PY 0.79534 0.32657 1.95079 -0.34745 -0.59479 54 3PZ -0.26948 -0.12003 -1.49247 0.25411 1.43828 55 4XX -0.01687 0.01194 -0.01000 -0.03513 -0.01869 56 4YY 0.04399 0.00402 0.06334 0.01867 -0.03643 57 4ZZ -0.02805 -0.01547 -0.01941 0.01812 0.00622 58 4XY -0.00168 -0.00056 -0.00841 0.02050 -0.01836 59 4XZ -0.02264 -0.01510 -0.00494 -0.01950 0.03007 60 4YZ 0.00640 0.00054 -0.00572 -0.00662 -0.04855 61 5 H 1S -0.00725 -0.08616 0.17957 0.01238 -0.32301 62 2S -0.22433 0.33550 -1.42209 -0.26867 1.28248 63 6 H 1S 0.00735 -0.08534 -0.18002 0.01271 0.32304 64 2S 0.22410 0.32879 1.42353 -0.27050 -1.28241 65 7 C 1S 0.01140 0.01839 -0.01119 -0.00751 -0.00192 66 2S -0.20701 -0.10834 0.01761 -0.17918 -0.03708 67 2PX -0.03428 0.28136 0.01681 -0.14917 -0.06434 68 2PY -0.07560 -0.17976 0.09752 0.06857 0.29331 69 2PZ 0.43106 0.18626 -0.20934 -0.07119 -0.13761 70 3S -0.14332 0.27414 0.03016 0.21948 0.57116 71 3PX -0.25694 -0.43995 0.06825 0.38576 0.27753 72 3PY 0.86442 0.36961 -0.06413 -0.12889 -0.85350 73 3PZ -1.63447 -0.45268 0.71946 0.25938 0.42882 74 4XX -0.00627 -0.00613 0.03308 0.03813 0.01769 75 4YY -0.02541 0.00690 0.00859 -0.02731 0.03878 76 4ZZ -0.02271 -0.01031 -0.03381 -0.01443 -0.03353 77 4XY -0.00160 -0.00520 0.01219 -0.00302 0.01093 78 4XZ -0.01041 0.01902 -0.00456 -0.00250 -0.01684 79 4YZ -0.00333 -0.01475 0.00897 -0.03395 0.01821 80 8 H 1S 0.01644 0.09848 -0.22809 0.00684 -0.23064 81 2S -1.13669 -0.48668 0.52083 0.13409 0.63609 82 9 C 1S -0.01141 0.01834 0.01128 -0.00752 0.00193 83 2S 0.20712 -0.10822 -0.01826 -0.17911 0.03724 84 2PX 0.03419 0.28146 -0.01551 -0.14911 0.06453 85 2PY -0.07567 0.17919 0.09836 -0.06840 0.29334 86 2PZ -0.43111 0.18504 0.21018 -0.07122 0.13766 87 3S 0.14304 0.27454 -0.02860 0.21893 -0.57145 88 3PX 0.25709 -0.43947 -0.07017 0.38552 -0.27789 89 3PY 0.86457 -0.36882 -0.06592 0.12821 -0.85354 90 3PZ 1.63468 -0.44839 -0.72145 0.25946 -0.42905 91 4XX 0.00629 -0.00596 -0.03309 0.03814 -0.01771 92 4YY 0.02541 0.00696 -0.00857 -0.02734 -0.03876 93 4ZZ 0.02272 -0.01047 0.03374 -0.01442 0.03353 94 4XY -0.00161 0.00514 0.01221 0.00302 0.01094 95 4XZ 0.01041 0.01900 0.00463 -0.00249 0.01684 96 4YZ -0.00334 0.01471 0.00906 0.03396 0.01817 97 10 H 1S -0.01647 0.09732 0.22850 0.00687 0.23063 98 2S 1.13696 -0.48358 -0.52305 0.13393 -0.63614 99 11 H 1S -0.00290 -0.01738 0.15599 0.01228 0.27999 100 2S -0.03427 0.18653 -0.62671 0.04686 -0.68909 101 12 H 1S 0.00289 -0.01655 -0.15612 0.01228 -0.28004 102 2S 0.03432 0.18315 0.62784 0.04658 0.68932 103 13 C 1S -0.00709 -0.00210 0.00894 0.01126 -0.00079 104 2S 0.15879 -0.23657 -0.11085 0.18733 -0.05352 105 2PX 0.38891 -0.16797 -0.00388 -0.39033 0.18629 106 2PY -0.22262 0.09767 0.18043 -0.04245 0.14432 107 2PZ -0.24040 0.31153 -0.15212 0.28291 -0.18843 108 3S -0.14449 0.88373 0.87520 -0.76115 0.07386 109 3PX -1.39301 0.18045 0.25644 0.62058 -0.42794 110 3PY 1.09174 -0.43544 -0.93126 0.32902 -0.51511 111 3PZ 0.41642 -0.46009 1.14831 -0.36814 0.85213 112 4XX -0.01276 -0.06151 -0.03307 -0.02710 0.00382 113 4YY 0.02648 -0.00713 -0.02134 0.00217 -0.01359 114 4ZZ 0.00693 0.03935 0.06748 0.05606 0.00072 115 4XY 0.00452 -0.04185 -0.00458 -0.07054 0.01467 116 4XZ 0.00589 0.02798 0.04343 -0.02891 0.00052 117 4YZ -0.00808 0.08284 0.00633 0.03935 0.00628 118 14 H 1S -0.09507 0.28464 0.15690 0.37605 0.01479 119 2S 0.65389 -0.85486 0.07048 -0.43514 0.42650 120 15 H 1S -0.05971 -0.34734 -0.12534 -0.17126 0.06942 121 2S -0.48234 0.33463 -0.10675 0.85455 -0.56196 122 16 C 1S 0.00708 -0.00205 -0.00894 0.01127 0.00078 123 2S -0.15869 -0.23721 0.10975 0.18726 0.05340 124 2PX -0.38882 -0.16804 0.00282 -0.39042 -0.18606 125 2PY -0.22258 -0.09868 0.17997 0.04244 0.14428 126 2PZ 0.24029 0.31076 0.15383 0.28301 0.18832 127 3S 0.14420 0.88826 -0.87127 -0.76051 -0.07326 128 3PX 1.39292 0.18209 -0.25528 0.62098 0.42748 129 3PY 1.09161 0.44053 -0.92922 -0.32889 -0.51475 130 3PZ -0.41627 -0.45412 -1.15083 -0.36811 -0.85203 131 4XX 0.01277 -0.06165 0.03274 -0.02712 -0.00381 132 4YY -0.02647 -0.00724 0.02130 0.00216 0.01360 133 4ZZ -0.00694 0.03966 -0.06724 0.05610 -0.00075 134 4XY 0.00450 0.04187 -0.00433 0.07055 0.01464 135 4XZ -0.00590 0.02820 -0.04332 -0.02888 -0.00049 136 4YZ -0.00806 -0.08288 0.00589 -0.03936 0.00628 137 17 H 1S 0.09496 0.28542 -0.15521 0.37614 -0.01496 138 2S -0.65358 -0.85451 -0.07501 -0.43543 -0.42639 139 18 H 1S 0.05978 -0.34789 0.12353 -0.17134 -0.06944 140 2S 0.48221 0.33407 0.10892 0.85482 0.56154 141 19 O 1S -0.00563 -0.00135 0.00254 0.00109 -0.00061 142 2S -0.05967 -0.08355 -0.03950 0.04952 0.06784 143 2PX -0.03272 -0.06116 -0.02020 0.04896 -0.04436 144 2PY -0.00383 -0.03334 -0.04188 0.02104 0.01545 145 2PZ 0.10965 0.02570 0.01489 0.00316 0.06112 146 3S 0.44826 0.32635 -0.10600 -0.32780 -0.21270 147 3PX -0.13629 0.03384 0.13983 0.02735 0.06193 148 3PY -0.10129 -0.06215 0.04486 0.04688 0.03200 149 3PZ -0.04458 -0.06612 -0.00038 -0.00489 -0.05706 150 4XX -0.01361 0.00677 -0.03785 -0.04698 0.01165 151 4YY -0.01389 -0.03628 -0.01541 0.05670 -0.00091 152 4ZZ -0.01919 -0.04032 0.01265 0.02835 0.03896 153 4XY 0.01597 -0.01918 -0.01332 0.03677 -0.01762 154 4XZ 0.00866 0.01954 0.00046 -0.02891 0.01099 155 4YZ -0.00541 0.02712 -0.01171 -0.00723 -0.01495 156 20 O 1S 0.00563 -0.00133 -0.00255 0.00109 0.00061 157 2S 0.05966 -0.08370 0.03921 0.04946 -0.06788 158 2PX 0.03273 -0.06127 0.01997 0.04898 0.04432 159 2PY -0.00380 0.03353 -0.04176 -0.02101 0.01547 160 2PZ -0.10970 0.02574 -0.01470 0.00313 -0.06110 161 3S -0.44837 0.32557 0.10732 -0.32769 0.21301 162 3PX 0.13629 0.03462 -0.13966 0.02737 -0.06195 163 3PY -0.10141 0.06189 0.04523 -0.04687 0.03203 164 3PZ 0.04464 -0.06609 0.00002 -0.00487 0.05703 165 4XX 0.01360 0.00659 0.03787 -0.04701 -0.01162 166 4YY 0.01388 -0.03634 0.01530 0.05670 0.00087 167 4ZZ 0.01920 -0.04024 -0.01280 0.02833 -0.03899 168 4XY 0.01596 0.01926 -0.01324 -0.03677 -0.01759 169 4XZ -0.00866 0.01954 -0.00038 -0.02892 -0.01096 170 4YZ -0.00540 -0.02706 -0.01183 0.00723 -0.01496 171 21 C 1S 0.00000 -0.02392 -0.00004 0.02833 -0.00001 172 2S -0.00008 0.31727 0.00068 -0.59447 0.00027 173 2PX -0.00004 0.19440 0.00039 -0.21535 0.00010 174 2PY 0.00076 0.00001 -0.00219 0.00001 -0.00929 175 2PZ 0.00006 -0.19925 -0.00050 -0.11664 0.00003 176 3S 0.00017 -0.61733 -0.00135 1.22569 -0.00055 177 3PX 0.00006 -0.53320 -0.00111 0.50008 -0.00024 178 3PY 0.00698 0.00024 -0.09534 0.00001 0.00536 179 3PZ -0.00009 0.29129 0.00079 0.49317 -0.00018 180 4XX 0.00001 -0.06528 -0.00013 0.07534 -0.00003 181 4YY -0.00001 0.06299 0.00012 -0.11125 0.00005 182 4ZZ -0.00001 0.01436 0.00004 -0.00164 0.00001 183 4XY -0.00331 0.00002 -0.01039 0.00000 -0.00182 184 4XZ -0.00001 0.04602 0.00010 -0.02627 0.00002 185 4YZ 0.00987 -0.00002 0.00671 0.00000 0.00534 186 22 H 1S 0.00009 -0.40963 -0.00081 0.47359 -0.00021 187 2S -0.00019 0.92092 0.00198 -0.78943 0.00039 188 23 H 1S -0.00004 -0.00185 0.00007 0.18050 -0.00005 189 2S 0.00005 -0.02453 -0.00020 -0.75980 0.00029 96 97 98 99 100 V V V V V Eigenvalues -- 0.88231 0.88805 0.89108 0.89725 0.90402 1 1 C 1S -0.02135 -0.00681 0.00466 0.00554 -0.00764 2 2S 0.01097 0.10172 -0.14379 -0.02005 0.32307 3 2PX 0.21913 0.07783 0.06364 0.00435 0.19870 4 2PY 0.12674 -0.24812 -0.09348 0.08474 0.20396 5 2PZ 0.26861 0.38526 0.18909 -0.05519 0.36307 6 3S 0.25207 0.06328 1.07457 -0.75876 -0.90239 7 3PX -0.39116 -0.32405 -0.35886 -0.05446 -0.50395 8 3PY -0.19444 1.47905 0.48932 -0.66678 -0.63494 9 3PZ -0.87680 -2.04307 -1.23605 0.09966 -0.88013 10 4XX 0.02894 0.02089 -0.01251 -0.00048 0.02032 11 4YY -0.01101 -0.02738 -0.01766 -0.03665 0.00912 12 4ZZ -0.02053 0.03479 0.04455 0.02692 0.02659 13 4XY -0.03164 -0.00487 -0.00551 0.06954 -0.01822 14 4XZ 0.00052 0.02678 0.00990 0.03463 -0.04271 15 4YZ -0.07046 -0.02097 0.00342 0.04746 -0.04592 16 2 C 1S 0.00055 -0.01292 0.01885 0.01045 0.01557 17 2S -0.13913 -0.06869 -0.36464 -0.13212 -0.01557 18 2PX 0.02537 0.20299 -0.00446 -0.01510 0.00093 19 2PY -0.21490 -0.08409 -0.56233 -0.10854 -0.24433 20 2PZ 0.08236 0.18597 0.22052 -0.06063 -0.01833 21 3S -0.18029 -0.84694 0.34175 0.36005 -0.09766 22 3PX -0.09509 -0.71830 -0.49842 0.46819 0.15672 23 3PY 0.76181 0.45450 1.66244 0.42372 0.79121 24 3PZ -0.45321 -1.62376 -1.11086 0.85242 0.22180 25 4XX -0.01883 -0.01328 -0.02542 0.01856 -0.00325 26 4YY 0.00704 -0.00987 0.06496 0.00387 0.03558 27 4ZZ -0.03110 -0.01744 -0.07994 -0.03204 -0.03982 28 4XY 0.02635 0.00760 0.02749 0.00941 0.00297 29 4XZ -0.02745 -0.03114 -0.00586 0.02193 0.03276 30 4YZ 0.01743 0.05800 0.04535 -0.03357 0.01635 31 3 C 1S 0.00056 0.01291 -0.01886 0.01044 0.01557 32 2S -0.13936 0.06865 0.36472 -0.13169 -0.01544 33 2PX 0.02544 -0.20295 0.00444 -0.01523 0.00092 34 2PY 0.21522 -0.08403 -0.56252 0.10795 0.24429 35 2PZ 0.08243 -0.18598 -0.22044 -0.06093 -0.01840 36 3S -0.18010 0.84706 -0.34221 0.35965 -0.09786 37 3PX -0.09542 0.71812 0.49800 0.46934 0.15696 38 3PY -0.76281 0.45443 1.66293 -0.42194 -0.79106 39 3PZ -0.45375 1.62350 1.10991 0.85431 0.22232 40 4XX -0.01886 0.01326 0.02540 0.01859 -0.00325 41 4YY 0.00708 0.00987 -0.06497 0.00382 0.03558 42 4ZZ -0.03114 0.01745 0.07998 -0.03196 -0.03981 43 4XY -0.02635 0.00760 0.02749 -0.00939 -0.00297 44 4XZ -0.02746 0.03113 0.00582 0.02195 0.03277 45 4YZ -0.01745 0.05798 0.04531 0.03363 -0.01634 46 4 C 1S -0.02135 0.00681 -0.00467 0.00554 -0.00764 47 2S 0.01086 -0.10178 0.14376 -0.01994 0.32310 48 2PX 0.21912 -0.07785 -0.06361 0.00429 0.19869 49 2PY -0.12676 -0.24806 -0.09344 -0.08493 -0.20403 50 2PZ 0.26867 -0.38526 -0.18892 -0.05548 0.36303 51 3S 0.25279 -0.06294 -1.07376 -0.75993 -0.90259 52 3PX -0.39127 0.32429 0.35894 -0.05408 -0.50387 53 3PY 0.19437 1.47876 0.48863 0.66792 0.63536 54 3PZ -0.87743 2.04308 1.23573 0.10159 -0.87977 55 4XX 0.02894 -0.02089 0.01253 -0.00049 0.02032 56 4YY -0.01103 0.02739 0.01769 -0.03660 0.00912 57 4ZZ -0.02051 -0.03481 -0.04461 0.02686 0.02659 58 4XY 0.03163 -0.00483 -0.00543 -0.06955 0.01822 59 4XZ 0.00054 -0.02678 -0.00993 0.03461 -0.04270 60 4YZ 0.07045 -0.02095 0.00349 -0.04747 0.04592 61 5 H 1S -0.26148 -0.04366 -0.03323 0.31309 -0.18755 62 2S 0.83012 0.58318 0.28889 -0.08037 1.15491 63 6 H 1S -0.26146 0.04353 0.03279 0.31312 -0.18755 64 2S 0.83023 -0.58319 -0.28857 -0.08078 1.15488 65 7 C 1S -0.00489 -0.00326 -0.00751 0.00910 -0.00625 66 2S -0.39772 -0.14919 -0.03102 -0.21433 0.36035 67 2PX -0.15071 -0.05277 -0.00046 0.14324 -0.00953 68 2PY -0.14618 -0.11964 0.09806 -0.13283 0.16703 69 2PZ 0.23057 0.23748 -0.21033 0.18794 -0.25257 70 3S 0.96461 0.20239 0.52353 0.49969 -0.83107 71 3PX 0.19087 -0.11932 0.26778 -0.34781 0.10308 72 3PY 0.39893 0.54071 -0.67952 0.25374 -0.45282 73 3PZ -0.43042 -0.83590 0.78730 -0.44393 0.58992 74 4XX -0.03895 -0.01943 0.02125 -0.02172 0.02827 75 4YY -0.01887 -0.02140 0.02188 -0.01304 0.01991 76 4ZZ -0.00334 -0.00288 -0.02035 0.01892 0.00552 77 4XY -0.02732 -0.00249 0.00119 -0.04094 0.04943 78 4XZ -0.00387 -0.00819 -0.00982 0.05603 -0.00385 79 4YZ -0.05372 -0.00734 0.01586 -0.01927 0.05180 80 8 H 1S 0.14595 0.06539 -0.15921 0.16352 -0.22159 81 2S -0.76285 -0.78352 0.69997 -0.68011 0.92317 82 9 C 1S -0.00489 0.00326 0.00750 0.00911 -0.00625 83 2S -0.39776 0.14921 0.03108 -0.21429 0.36046 84 2PX -0.15071 0.05269 0.00027 0.14326 -0.00952 85 2PY 0.14618 -0.11965 0.09802 0.13285 -0.16699 86 2PZ 0.23052 -0.23747 0.21025 0.18815 -0.25258 87 3S 0.96481 -0.20243 -0.52357 0.49916 -0.83142 88 3PX 0.19089 0.11945 -0.26738 -0.34800 0.10300 89 3PY -0.39879 0.54070 -0.67951 -0.25419 0.45269 90 3PZ -0.43019 0.83596 -0.78714 -0.44472 0.58990 91 4XX -0.03896 0.01943 -0.02126 -0.02174 0.02827 92 4YY -0.01887 0.02140 -0.02186 -0.01306 0.01991 93 4ZZ -0.00333 0.00287 0.02032 0.01894 0.00553 94 4XY 0.02732 -0.00250 0.00116 0.04093 -0.04943 95 4XZ -0.00387 0.00817 0.00975 0.05604 -0.00384 96 4YZ 0.05372 -0.00734 0.01586 0.01929 -0.05180 97 10 H 1S 0.14594 -0.06544 0.15907 0.16371 -0.22158 98 2S -0.76271 0.78363 -0.69968 -0.68073 0.92317 99 11 H 1S 0.12052 0.00807 -0.34313 0.05366 0.27981 100 2S -0.57950 0.18615 1.46330 -0.38681 -0.70941 101 12 H 1S 0.12032 -0.00804 0.34301 0.05396 0.27984 102 2S -0.57864 -0.18617 -1.46279 -0.38834 -0.70958 103 13 C 1S 0.00605 -0.00290 0.00260 -0.02599 -0.00465 104 2S -0.41331 0.17278 0.01449 -0.02928 0.19109 105 2PX 0.10063 -0.44441 0.05106 0.05759 -0.11024 106 2PY 0.10039 0.11301 0.07022 -0.01953 -0.00364 107 2PZ 0.13663 0.23747 -0.33661 -0.04382 0.11730 108 3S 0.72207 -0.21477 -0.28285 0.75935 0.05619 109 3PX -0.09358 1.51550 0.07521 0.08349 0.37038 110 3PY -0.05444 -0.90340 -0.73484 -0.30554 -0.07360 111 3PZ -0.25113 -0.42198 1.16529 0.19602 -0.21917 112 4XX 0.01079 -0.03547 0.01363 -0.03490 -0.01975 113 4YY -0.07127 0.00134 -0.00116 0.03681 0.03701 114 4ZZ -0.00712 0.05814 -0.01591 -0.01896 0.02126 115 4XY 0.07031 -0.02941 -0.02388 0.00857 0.00995 116 4XZ -0.00607 0.02384 -0.02680 0.03470 0.04777 117 4YZ 0.00877 -0.00300 -0.03637 -0.05584 -0.01272 118 14 H 1S 0.02960 0.17707 -0.02055 -0.32002 -0.10524 119 2S -0.29158 -0.72312 0.69427 0.23345 -0.16397 120 15 H 1S 0.29727 -0.27471 0.11353 -0.21166 -0.12956 121 2S -0.47059 1.08735 -0.31847 -0.02442 0.39432 122 16 C 1S 0.00606 0.00292 -0.00257 -0.02600 -0.00465 123 2S -0.41327 -0.17285 -0.01476 -0.02932 0.19106 124 2PX 0.10050 0.44447 -0.05095 0.05770 -0.11021 125 2PY -0.10044 0.11295 0.07013 0.01971 0.00370 126 2PZ 0.13659 -0.23752 0.33663 -0.04348 0.11738 127 3S 0.72180 0.21466 0.28255 0.75963 0.05618 128 3PX -0.09324 -1.51570 -0.07566 0.08278 0.37011 129 3PY 0.05490 -0.90340 -0.73497 0.30400 0.07315 130 3PZ -0.25101 0.42201 -1.16557 0.19452 -0.21957 131 4XX 0.01077 0.03549 -0.01358 -0.03490 -0.01975 132 4YY -0.07126 -0.00136 0.00109 0.03682 0.03701 133 4ZZ -0.00711 -0.05814 0.01590 -0.01897 0.02126 134 4XY -0.07030 -0.02943 -0.02393 -0.00859 -0.00995 135 4XZ -0.00609 -0.02386 0.02675 0.03473 0.04777 136 4YZ -0.00876 -0.00301 -0.03642 0.05580 0.01271 137 17 H 1S 0.02964 -0.17698 0.02081 -0.32012 -0.10523 138 2S -0.29163 0.72309 -0.69453 0.23293 -0.16410 139 18 H 1S 0.29723 0.27491 -0.11307 -0.21172 -0.12958 140 2S -0.47037 -1.08760 0.31799 -0.02439 0.39433 141 19 O 1S -0.00654 -0.00313 0.00205 -0.00256 0.00884 142 2S 0.06955 0.01700 -0.01097 -0.22847 -0.02619 143 2PX 0.09039 -0.06259 0.00436 0.03045 -0.07712 144 2PY 0.07765 0.04288 -0.00104 -0.20598 -0.15540 145 2PZ -0.05068 0.08822 -0.01976 -0.10002 0.08490 146 3S -0.08901 0.10424 -0.19069 0.28760 -0.15917 147 3PX -0.06674 0.00274 0.08761 -0.16542 0.13367 148 3PY -0.21580 -0.11041 0.05400 0.26980 0.34766 149 3PZ 0.04556 -0.05057 0.02649 0.06653 -0.12708 150 4XX -0.00986 0.00650 -0.01081 -0.07684 -0.00313 151 4YY 0.06133 0.00887 -0.01542 -0.06124 -0.03345 152 4ZZ 0.00615 0.00328 0.01265 -0.09615 0.00738 153 4XY 0.01307 0.01408 -0.02011 0.03745 -0.00435 154 4XZ -0.02069 -0.00265 -0.01087 -0.01820 0.00749 155 4YZ -0.00498 -0.00705 -0.00352 0.03303 -0.01020 156 20 O 1S -0.00654 0.00312 -0.00205 -0.00257 0.00884 157 2S 0.06954 -0.01691 0.01125 -0.22847 -0.02621 158 2PX 0.09040 0.06260 -0.00435 0.03048 -0.07711 159 2PY -0.07765 0.04280 -0.00128 0.20599 0.15542 160 2PZ -0.05070 -0.08819 0.01988 -0.10004 0.08491 161 3S -0.08905 -0.10435 0.19037 0.28782 -0.15910 162 3PX -0.06671 -0.00272 -0.08750 -0.16555 0.13363 163 3PY 0.21578 -0.11028 0.05440 -0.26978 -0.34769 164 3PZ 0.04558 0.05056 -0.02657 0.06654 -0.12713 165 4XX -0.00986 -0.00647 0.01090 -0.07683 -0.00313 166 4YY 0.06132 -0.00884 0.01551 -0.06123 -0.03345 167 4ZZ 0.00614 -0.00324 -0.01254 -0.09616 0.00737 168 4XY -0.01307 0.01409 -0.02007 -0.03747 0.00435 169 4XZ -0.02070 0.00265 0.01088 -0.01819 0.00749 170 4YZ 0.00499 -0.00704 -0.00348 -0.03303 0.01019 171 21 C 1S 0.01457 0.00000 0.00001 -0.00425 0.01178 172 2S -0.12079 0.00011 0.00042 -0.79099 -0.10173 173 2PX -0.00954 0.00004 0.00013 -0.27495 -0.06512 174 2PY 0.00000 -0.00342 0.00625 0.00000 0.00000 175 2PZ -0.20262 0.00001 0.00004 -0.15272 -0.02872 176 3S 0.15035 -0.00029 -0.00110 2.08148 0.36072 177 3PX 0.20466 0.00000 -0.00007 0.22265 -0.15401 178 3PY -0.00001 -0.00902 -0.06147 -0.00003 -0.00001 179 3PZ 0.74333 0.00005 0.00007 0.09570 -0.05893 180 4XX 0.05561 0.00000 0.00002 -0.02244 -0.01679 181 4YY -0.05512 0.00000 0.00002 -0.03572 0.01913 182 4ZZ -0.00945 0.00000 0.00000 0.00222 0.02530 183 4XY 0.00000 0.01254 -0.00059 0.00000 0.00000 184 4XZ 0.00028 0.00000 -0.00001 0.01682 -0.01497 185 4YZ 0.00000 0.00489 -0.00418 0.00000 0.00000 186 22 H 1S 0.20630 -0.00001 -0.00005 0.16749 0.05309 187 2S -0.04293 0.00010 0.00035 -0.66459 -0.06482 188 23 H 1S 0.02071 -0.00003 -0.00011 0.23786 0.18567 189 2S -0.53249 0.00006 0.00033 -0.80020 -0.16588 101 102 103 104 105 V V V V V Eigenvalues -- 0.91950 0.95056 0.96227 0.97337 0.98560 1 1 C 1S -0.00330 -0.00178 -0.00183 -0.00021 0.01005 2 2S 0.29414 -0.23104 -0.13977 0.41411 0.47077 3 2PX -0.03951 -0.13858 0.05340 -0.02769 -0.07731 4 2PY 0.10525 -0.12462 0.19164 0.22531 -0.08735 5 2PZ 0.09016 -0.16174 -0.06447 -0.03417 0.06213 6 3S -0.45319 0.64573 0.56177 -1.29619 -2.00058 7 3PX 0.12667 0.22397 0.10717 0.43697 -0.07673 8 3PY 0.06195 0.26461 -1.00058 -1.98260 0.70125 9 3PZ -0.00016 0.25027 0.60278 1.16843 -0.52224 10 4XX 0.02940 -0.00714 -0.00573 0.01883 0.03156 11 4YY 0.04954 -0.02604 0.02119 0.03617 -0.00085 12 4ZZ -0.03565 0.00571 -0.02245 -0.00813 0.03677 13 4XY -0.03044 -0.01272 -0.01629 -0.00656 0.02415 14 4XZ -0.00680 0.00224 -0.02805 -0.02086 0.02834 15 4YZ -0.04625 0.02891 -0.00579 0.00983 0.03071 16 2 C 1S -0.00459 -0.00595 -0.00522 0.00838 0.01181 17 2S 0.31143 -0.30323 -0.01776 -0.16823 0.14221 18 2PX 0.04567 0.04961 0.03404 0.02380 -0.00372 19 2PY 0.38756 -0.27614 0.01878 -0.18984 0.04395 20 2PZ -0.07837 -0.00672 -0.04947 -0.27824 -0.21100 21 3S -0.66515 0.84261 0.48387 1.70577 -0.72705 22 3PX -0.17117 -0.21583 -0.16190 0.24330 0.21437 23 3PY -0.80640 0.34734 -0.13462 0.27462 -0.19062 24 3PZ -0.05366 -0.19694 0.54728 2.11717 0.57450 25 4XX -0.00387 -0.03730 -0.01880 -0.07710 -0.00588 26 4YY -0.02878 0.02239 -0.00612 0.01801 0.05911 27 4ZZ 0.08432 -0.03673 0.02270 0.07327 -0.02615 28 4XY -0.01546 0.00404 -0.05136 -0.04803 0.02973 29 4XZ -0.01147 -0.02586 -0.02627 0.02440 -0.00075 30 4YZ 0.01144 0.00127 0.01510 0.02648 -0.02531 31 3 C 1S -0.00458 -0.00595 0.00522 -0.00838 -0.01181 32 2S 0.31136 -0.30321 0.01770 0.16818 -0.14217 33 2PX 0.04565 0.04966 -0.03406 -0.02382 0.00371 34 2PY -0.38750 0.27614 0.01883 -0.18980 0.04395 35 2PZ -0.07833 -0.00673 0.04948 0.27823 0.21099 36 3S -0.66499 0.84259 -0.48382 -1.70570 0.72701 37 3PX -0.17135 -0.21593 0.16193 -0.24327 -0.21440 38 3PY 0.80626 -0.34724 -0.13480 0.27449 -0.19059 39 3PZ -0.05396 -0.19689 -0.54722 -2.11710 -0.57451 40 4XX -0.00387 -0.03732 0.01880 0.07710 0.00588 41 4YY -0.02878 0.02240 0.00613 -0.01800 -0.05912 42 4ZZ 0.08430 -0.03672 -0.02271 -0.07328 0.02616 43 4XY 0.01546 -0.00403 -0.05136 -0.04804 0.02972 44 4XZ -0.01148 -0.02587 0.02627 -0.02439 0.00075 45 4YZ -0.01144 -0.00128 0.01510 0.02649 -0.02531 46 4 C 1S -0.00330 -0.00178 0.00184 0.00021 -0.01005 47 2S 0.29412 -0.23102 0.13972 -0.41406 -0.47072 48 2PX -0.03954 -0.13853 -0.05338 0.02776 0.07732 49 2PY -0.10520 0.12460 0.19164 0.22529 -0.08736 50 2PZ 0.09018 -0.16170 0.06446 0.03419 -0.06211 51 3S -0.45310 0.64569 -0.56175 1.29604 2.00048 52 3PX 0.12670 0.22390 -0.10732 -0.43729 0.07677 53 3PY -0.06226 -0.26457 -1.00049 -1.98244 0.70124 54 3PZ -0.00034 0.25023 -0.60282 -1.16855 0.52221 55 4XX 0.02941 -0.00714 0.00573 -0.01883 -0.03156 56 4YY 0.04953 -0.02604 -0.02119 -0.03616 0.00085 57 4ZZ -0.03564 0.00571 0.02246 0.00813 -0.03677 58 4XY 0.03044 0.01272 -0.01631 -0.00656 0.02416 59 4XZ -0.00679 0.00223 0.02805 0.02085 -0.02834 60 4YZ 0.04625 -0.02891 -0.00580 0.00982 0.03072 61 5 H 1S -0.28601 0.09421 -0.12565 -0.16345 0.17214 62 2S 0.34971 -0.49407 0.03143 0.39399 0.24630 63 6 H 1S -0.28601 0.09416 0.12570 0.16345 -0.17217 64 2S 0.34967 -0.49397 -0.03145 -0.39386 -0.24620 65 7 C 1S 0.00373 0.00230 -0.00986 -0.01329 0.00074 66 2S 0.12445 0.24943 -0.19015 0.04721 0.64305 67 2PX 0.09303 0.15000 0.04027 0.05844 -0.02037 68 2PY 0.03904 0.07759 0.07902 -0.05721 -0.05212 69 2PZ 0.04492 -0.06241 -0.08626 -0.00474 -0.26751 70 3S -0.18115 -0.67291 1.06297 -0.19934 -2.50843 71 3PX -0.15093 -0.30261 0.07889 -0.63737 -0.40921 72 3PY -0.08827 -0.29798 -0.66514 0.29469 0.62088 73 3PZ -0.02579 0.14345 0.52800 -0.19349 0.72092 74 4XX 0.02840 0.00518 0.00122 0.01167 0.00746 75 4YY -0.00141 0.00941 0.00904 -0.00977 -0.00057 76 4ZZ 0.00309 0.00927 -0.01371 -0.01907 0.02253 77 4XY 0.02313 -0.01128 0.01148 0.00044 -0.00697 78 4XZ 0.02628 0.01700 0.00277 0.01190 -0.01171 79 4YZ -0.01465 0.07992 0.00317 0.00799 0.01045 80 8 H 1S 0.01106 -0.15511 -0.05326 -0.17767 -0.18518 81 2S 0.05147 0.57692 0.43589 -0.10228 0.86958 82 9 C 1S 0.00373 0.00230 0.00986 0.01328 -0.00074 83 2S 0.12451 0.24936 0.19014 -0.04718 -0.64302 84 2PX 0.09304 0.15000 -0.04024 -0.05845 0.02038 85 2PY -0.03901 -0.07760 0.07901 -0.05724 -0.05213 86 2PZ 0.04486 -0.06237 0.08625 0.00471 0.26749 87 3S -0.18143 -0.67252 -1.06296 0.19930 2.50848 88 3PX -0.15091 -0.30260 -0.07894 0.63738 0.40918 89 3PY 0.08814 0.29808 -0.66511 0.29476 0.62090 90 3PZ -0.02565 0.14342 -0.52802 0.19364 -0.72080 91 4XX 0.02841 0.00518 -0.00122 -0.01167 -0.00746 92 4YY -0.00142 0.00942 -0.00904 0.00977 0.00057 93 4ZZ 0.00310 0.00926 0.01371 0.01907 -0.02253 94 4XY -0.02313 0.01128 0.01149 0.00042 -0.00698 95 4XZ 0.02628 0.01701 -0.00277 -0.01190 0.01171 96 4YZ 0.01465 -0.07992 0.00316 0.00799 0.01046 97 10 H 1S 0.01102 -0.15509 0.05325 0.17765 0.18519 98 2S 0.05156 0.57683 -0.43586 0.10247 -0.86955 99 11 H 1S -0.29940 0.18707 0.04286 -0.08067 -0.08774 100 2S 0.93912 -0.59456 -0.14561 0.45995 0.00340 101 12 H 1S -0.29944 0.18704 -0.04284 0.08068 0.08774 102 2S 0.93929 -0.59460 0.14546 -0.46010 -0.00340 103 13 C 1S 0.01139 0.00822 -0.02506 0.00752 -0.00996 104 2S -0.21563 -0.39455 0.70408 -0.17466 0.18472 105 2PX 0.15060 0.30687 -0.20005 0.04001 -0.10956 106 2PY 0.00985 0.19614 -0.21210 -0.01804 -0.17253 107 2PZ -0.17910 0.19515 -0.25212 0.08236 -0.02692 108 3S 0.19494 0.80520 -1.64187 -0.02161 -0.49436 109 3PX -0.39658 -0.58469 0.11395 -0.74169 0.05470 110 3PY -0.03914 -0.16861 0.43266 0.55882 0.90882 111 3PZ 0.22493 -0.32025 0.75644 0.12928 -0.16150 112 4XX 0.03285 0.00022 -0.02845 -0.10918 0.03231 113 4YY -0.04091 -0.07180 0.04727 -0.00713 0.02120 114 4ZZ -0.01776 0.00943 0.04872 0.09483 -0.03782 115 4XY -0.00979 0.00394 -0.01982 -0.01476 -0.00560 116 4XZ -0.02099 -0.03070 0.06512 -0.03665 -0.00145 117 4YZ 0.03207 0.06576 -0.00838 0.02976 -0.01079 118 14 H 1S 0.10638 0.38351 -0.32168 0.45470 -0.25612 119 2S 0.05692 -0.74662 1.05324 -0.37209 0.51828 120 15 H 1S 0.15872 0.21093 -0.54823 -0.14267 -0.07336 121 2S -0.47315 -0.66919 0.93340 0.00490 0.35368 122 16 C 1S 0.01139 0.00821 0.02506 -0.00752 0.00997 123 2S -0.21563 -0.39446 -0.70423 0.17455 -0.18459 124 2PX 0.15061 0.30682 0.20013 -0.03999 0.10953 125 2PY -0.00989 -0.19614 -0.21216 -0.01806 -0.17253 126 2PZ -0.17920 0.19513 0.25214 -0.08230 0.02689 127 3S 0.19497 0.80509 1.64225 0.02185 0.49407 128 3PX -0.39652 -0.58466 -0.11405 0.74174 -0.05460 129 3PY 0.03944 0.16854 0.43278 0.55878 0.90875 130 3PZ 0.22536 -0.32011 -0.75643 -0.12937 0.16158 131 4XX 0.03285 0.00019 0.02843 0.10918 -0.03230 132 4YY -0.04092 -0.07179 -0.04728 0.00711 -0.02118 133 4ZZ -0.01776 0.00945 -0.04870 -0.09482 0.03783 134 4XY 0.00979 -0.00394 -0.01983 -0.01478 -0.00559 135 4XZ -0.02100 -0.03069 -0.06514 0.03662 0.00145 136 4YZ -0.03206 -0.06576 -0.00837 0.02977 -0.01079 137 17 H 1S 0.10640 0.38354 0.32173 -0.45463 0.25612 138 2S 0.05707 -0.74659 -1.05339 0.37191 -0.51818 139 18 H 1S 0.15874 0.21080 0.54827 0.14274 0.07337 140 2S -0.47326 -0.66896 -0.93357 -0.00499 -0.35358 141 19 O 1S 0.00305 0.00299 0.00211 -0.00136 0.00232 142 2S -0.08005 -0.08931 -0.10182 -0.19496 0.21931 143 2PX -0.11502 -0.02825 0.01999 -0.04356 -0.05858 144 2PY -0.15135 -0.10377 -0.08887 -0.23632 0.06525 145 2PZ 0.04845 -0.02434 -0.11110 0.14192 0.32039 146 3S 0.01610 0.16726 0.02025 0.54831 -0.29815 147 3PX 0.06902 -0.06693 0.10282 0.01619 -0.03487 148 3PY 0.27601 0.22126 0.18425 0.29838 -0.15349 149 3PZ -0.05882 0.03336 0.16000 -0.23849 -0.59679 150 4XX -0.03935 0.01362 -0.04771 -0.07276 0.10712 151 4YY -0.02902 -0.06254 -0.02845 -0.02159 0.07284 152 4ZZ -0.02122 -0.03374 -0.02373 -0.07955 0.03747 153 4XY 0.02842 -0.00123 -0.01336 0.00088 0.01077 154 4XZ 0.00960 0.01253 -0.00891 0.01055 0.01986 155 4YZ 0.01981 0.01953 -0.00567 -0.00001 0.00772 156 20 O 1S 0.00305 0.00299 -0.00211 0.00136 -0.00232 157 2S -0.08006 -0.08936 0.10179 0.19497 -0.21929 158 2PX -0.11502 -0.02826 -0.02000 0.04355 0.05858 159 2PY 0.15134 0.10383 -0.08886 -0.23629 0.06526 160 2PZ 0.04847 -0.02435 0.11111 -0.14193 -0.32041 161 3S 0.01609 0.16732 -0.02020 -0.54838 0.29807 162 3PX 0.06905 -0.06688 -0.10282 -0.01614 0.03489 163 3PY -0.27600 -0.22136 0.18423 0.29832 -0.15353 164 3PZ -0.05885 0.03340 -0.16000 0.23849 0.59681 165 4XX -0.03936 0.01360 0.04771 0.07277 -0.10712 166 4YY -0.02901 -0.06255 0.02845 0.02159 -0.07283 167 4ZZ -0.02122 -0.03376 0.02372 0.07956 -0.03745 168 4XY -0.02842 0.00123 -0.01336 0.00088 0.01077 169 4XZ 0.00959 0.01253 0.00891 -0.01055 -0.01986 170 4YZ -0.01981 -0.01953 -0.00567 -0.00001 0.00772 171 21 C 1S -0.00176 -0.00921 0.00000 0.00000 0.00000 172 2S -0.63064 -0.22678 0.00000 0.00002 0.00000 173 2PX -0.31095 -0.17999 0.00000 0.00000 0.00000 174 2PY 0.00001 -0.00002 0.05363 0.07030 -0.10997 175 2PZ -0.09727 0.10637 0.00001 0.00000 -0.00001 176 3S 1.69463 0.75655 0.00002 -0.00004 -0.00001 177 3PX 0.24920 0.10138 -0.00001 -0.00003 0.00000 178 3PY 0.00000 0.00006 -0.19186 -0.09743 0.42777 179 3PZ 0.02710 -0.62172 -0.00005 0.00002 0.00002 180 4XX -0.03712 -0.07258 0.00000 0.00000 0.00000 181 4YY -0.04325 0.02750 0.00000 0.00000 0.00000 182 4ZZ 0.02588 0.02302 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 -0.02465 -0.05421 0.03407 184 4XZ -0.00285 0.00552 0.00000 -0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00080 -0.03212 -0.04366 186 22 H 1S 0.18772 -0.03777 -0.00001 0.00001 0.00001 187 2S -0.64880 -0.38030 -0.00001 0.00002 0.00000 188 23 H 1S 0.30398 0.15588 0.00001 0.00001 0.00001 189 2S -0.72424 0.04718 0.00002 0.00000 -0.00001 106 107 108 109 110 V V V V V Eigenvalues -- 1.01135 1.05343 1.07613 1.12041 1.12968 1 1 C 1S 0.01225 -0.01782 -0.00088 -0.01791 -0.01861 2 2S 0.25323 -0.46993 -0.26361 -0.56991 -0.57863 3 2PX 0.10727 -0.18210 -0.03427 0.01036 0.01577 4 2PY -0.17239 -0.19594 0.00222 -0.03414 0.08308 5 2PZ 0.16642 0.01382 0.00171 0.08442 0.13576 6 3S -0.94675 1.63460 1.27569 2.13015 1.08199 7 3PX -0.47101 0.43263 -0.22174 -0.13364 -0.18731 8 3PY 1.85623 1.08494 0.14387 0.46773 -0.22593 9 3PZ -1.14224 0.23139 -0.57198 -0.77055 -0.74494 10 4XX -0.01239 0.01703 -0.00577 0.01740 0.06977 11 4YY -0.01803 -0.01082 -0.00344 -0.08730 -0.09307 12 4ZZ 0.06834 -0.06251 0.00049 0.00413 -0.03702 13 4XY 0.00524 -0.08431 -0.00269 0.00972 0.08910 14 4XZ 0.02143 -0.00015 -0.01907 -0.01585 0.02448 15 4YZ 0.00003 -0.00551 -0.00300 -0.06781 -0.03641 16 2 C 1S 0.00565 -0.00338 0.01649 0.00761 0.00633 17 2S 0.48253 -0.25512 0.05871 0.61496 0.39150 18 2PX 0.10998 -0.03870 -0.11553 0.14478 0.00052 19 2PY 0.04354 -0.00369 0.04983 0.02611 0.04884 20 2PZ 0.08669 0.12290 0.12837 0.13258 0.02108 21 3S -1.94265 0.18315 -0.89723 -2.09973 -1.58525 22 3PX -0.27125 -0.33427 -0.10019 -0.46082 0.15636 23 3PY -0.15691 -0.67647 0.28449 0.41969 0.55270 24 3PZ -1.00269 -0.89434 -0.71301 -1.01347 -0.01915 25 4XX -0.01340 -0.09736 0.04943 0.03116 0.08621 26 4YY 0.08136 0.08018 -0.01169 0.03441 -0.00407 27 4ZZ -0.02778 -0.01444 -0.01840 -0.02003 -0.03877 28 4XY 0.02209 0.03290 -0.01679 -0.00425 0.06995 29 4XZ 0.02107 -0.03607 -0.00034 0.03603 0.01502 30 4YZ -0.00759 0.04069 0.00560 -0.01070 -0.01083 31 3 C 1S -0.00566 -0.00337 -0.01649 0.00762 0.00632 32 2S -0.48269 -0.25502 -0.05848 0.61537 0.39182 33 2PX -0.10997 -0.03871 0.11553 0.14478 0.00056 34 2PY 0.04363 0.00364 0.04981 -0.02593 -0.04857 35 2PZ -0.08672 0.12296 -0.12828 0.13267 0.02118 36 3S 1.94327 0.18221 0.89613 -2.10028 -1.58517 37 3PX 0.27121 -0.33442 0.10008 -0.46121 0.15587 38 3PY -0.15692 0.67645 0.28444 -0.42015 -0.55352 39 3PZ 1.00271 -0.89506 0.71247 -1.01369 -0.01946 40 4XX 0.01339 -0.09734 -0.04945 0.03113 0.08617 41 4YY -0.08137 0.08020 0.01173 0.03443 -0.00405 42 4ZZ 0.02777 -0.01446 0.01839 -0.01998 -0.03874 43 4XY 0.02208 -0.03289 -0.01679 0.00427 -0.06992 44 4XZ -0.02107 -0.03608 0.00035 0.03608 0.01510 45 4YZ -0.00759 -0.04069 0.00559 0.01066 0.01081 46 4 C 1S -0.01225 -0.01782 0.00087 -0.01792 -0.01861 47 2S -0.25316 -0.47006 0.26322 -0.57026 -0.57878 48 2PX -0.10732 -0.18205 0.03421 0.01033 0.01570 49 2PY -0.17236 0.19600 0.00228 0.03416 -0.08306 50 2PZ -0.16645 0.01386 -0.00168 0.08440 0.13572 51 3S 0.94654 1.63516 -1.27436 2.13182 1.08312 52 3PX 0.47131 0.43225 0.22182 -0.13329 -0.18680 53 3PY 1.85616 -1.08562 0.14338 -0.46753 0.22608 54 3PZ 1.14243 0.23064 0.57172 -0.76995 -0.74420 55 4XX 0.01239 0.01705 0.00578 0.01736 0.06971 56 4YY 0.01804 -0.01085 0.00341 -0.08730 -0.09306 57 4ZZ -0.06834 -0.06250 -0.00051 0.00413 -0.03699 58 4XY 0.00525 0.08430 -0.00268 -0.00970 -0.08910 59 4XZ -0.02143 -0.00014 0.01906 -0.01590 0.02443 60 4YZ 0.00002 0.00551 -0.00297 0.06787 0.03646 61 5 H 1S 0.04804 -0.31570 0.05800 0.01480 0.12022 62 2S 0.16489 -0.57633 -0.00101 -0.07562 0.11682 63 6 H 1S -0.04806 -0.31561 -0.05806 0.01445 0.11989 64 2S -0.16495 -0.57632 0.00081 -0.07594 0.11650 65 7 C 1S 0.01205 0.01974 -0.00240 -0.01326 0.01071 66 2S 0.49429 0.16899 -0.42427 0.10478 0.37514 67 2PX -0.01270 0.02771 0.16506 -0.02620 -0.09717 68 2PY 0.02547 -0.15422 0.10215 0.06244 -0.04474 69 2PZ -0.01014 0.23000 -0.07954 0.09290 0.07944 70 3S -0.69297 0.09653 2.26578 -0.03898 -0.17685 71 3PX 0.42218 0.08944 0.12834 0.23988 0.05683 72 3PY -0.10828 0.35155 -1.61256 -0.25751 0.35255 73 3PZ 0.65464 -0.37904 1.17925 0.03059 -0.13731 74 4XX 0.05504 0.03038 -0.06583 -0.09502 0.00093 75 4YY 0.01491 0.03872 0.01314 0.00414 0.05307 76 4ZZ 0.04770 -0.03894 0.05619 0.06798 -0.02830 77 4XY 0.00482 0.04594 -0.03774 0.06908 0.03426 78 4XZ 0.09752 -0.00822 0.02848 0.02209 0.02324 79 4YZ -0.02185 -0.01032 -0.03334 -0.02452 0.07049 80 8 H 1S 0.13605 0.12878 0.39393 0.13640 -0.11593 81 2S 0.41751 -0.44700 0.30520 -0.03882 0.04130 82 9 C 1S -0.01205 0.01974 0.00240 -0.01327 0.01070 83 2S -0.49426 0.16895 0.42432 0.10499 0.37547 84 2PX 0.01272 0.02773 -0.16504 -0.02627 -0.09731 85 2PY 0.02546 0.15420 0.10220 -0.06227 0.04489 86 2PZ 0.01016 0.22999 0.07961 0.09279 0.07938 87 3S 0.69302 0.09704 -2.26573 -0.03991 -0.17790 88 3PX -0.42216 0.08957 -0.12836 0.24023 0.05748 89 3PY -0.10828 -0.35115 -1.61262 0.25700 -0.35322 90 3PZ -0.65462 -0.37864 -1.17952 0.03145 -0.13637 91 4XX -0.05502 0.03037 0.06579 -0.09509 0.00089 92 4YY -0.01492 0.03872 -0.01311 0.00413 0.05308 93 4ZZ -0.04770 -0.03891 -0.05619 0.06805 -0.02826 94 4XY 0.00480 -0.04593 -0.03778 -0.06906 -0.03426 95 4XZ -0.09752 -0.00820 -0.02848 0.02210 0.02327 96 4YZ -0.02185 0.01033 -0.03332 0.02457 -0.07044 97 10 H 1S -0.13605 0.12892 -0.39390 0.13672 -0.11562 98 2S -0.41752 -0.44689 -0.30543 -0.03874 0.04141 99 11 H 1S -0.12900 0.35149 0.02058 -0.06629 -0.18984 100 2S -0.19430 -0.08072 -0.07432 0.23491 0.12612 101 12 H 1S 0.12908 0.35145 -0.02051 -0.06626 -0.18973 102 2S 0.19411 -0.08081 0.07442 0.23503 0.12649 103 13 C 1S -0.00787 0.00179 0.00037 0.00449 -0.00754 104 2S -0.10840 0.30129 -0.00419 0.02686 -0.13506 105 2PX 0.05112 -0.13014 0.00560 -0.11837 -0.08261 106 2PY -0.00838 -0.01765 0.04176 -0.05593 -0.02277 107 2PZ 0.03555 -0.17460 -0.06262 0.13861 0.18881 108 3S 0.60030 -1.23039 -0.09724 -0.30851 0.71119 109 3PX -0.08928 -0.17929 0.07241 0.32684 0.46230 110 3PY 0.06828 0.11256 -0.38073 0.27683 -0.07512 111 3PZ -0.25794 0.08646 0.09185 -0.17427 -0.23280 112 4XX 0.01777 0.03250 0.00948 0.00146 -0.04848 113 4YY -0.00182 0.04880 -0.00451 -0.00920 -0.02342 114 4ZZ -0.03097 -0.04384 -0.01452 0.01686 0.05305 115 4XY 0.00476 0.02494 0.00663 -0.01107 0.03050 116 4XZ -0.00641 0.06072 0.00505 -0.01925 0.02581 117 4YZ -0.01707 0.09325 0.00052 -0.03598 -0.06469 118 14 H 1S -0.11749 -0.15195 -0.03948 0.04294 -0.02155 119 2S -0.05258 0.45533 0.05973 -0.12349 -0.38512 120 15 H 1S 0.00979 -0.14391 0.03355 0.06489 0.01694 121 2S -0.17964 0.22765 -0.11807 0.28456 0.22245 122 16 C 1S 0.00787 0.00179 -0.00037 0.00447 -0.00757 123 2S 0.10853 0.30127 0.00414 0.02659 -0.13536 124 2PX -0.05109 -0.13017 -0.00565 -0.11823 -0.08250 125 2PY -0.00839 0.01762 0.04177 0.05592 0.02276 126 2PZ -0.03558 -0.17460 0.06264 0.13858 0.18879 127 3S -0.60062 -1.23028 0.09727 -0.30769 0.71206 128 3PX 0.08918 -0.17910 -0.07238 0.32604 0.46167 129 3PY 0.06822 -0.11226 -0.38072 -0.27660 0.07561 130 3PZ 0.25798 0.08650 -0.09186 -0.17422 -0.23277 131 4XX -0.01776 0.03251 -0.00947 0.00139 -0.04854 132 4YY 0.00184 0.04881 0.00451 -0.00921 -0.02343 133 4ZZ 0.03096 -0.04386 0.01450 0.01689 0.05308 134 4XY 0.00476 -0.02495 0.00664 0.01106 -0.03052 135 4XZ 0.00641 0.06070 -0.00503 -0.01925 0.02583 136 4YZ -0.01708 -0.09324 0.00050 0.03597 0.06467 137 17 H 1S 0.11749 -0.15196 0.03943 0.04293 -0.02161 138 2S 0.05270 0.45528 -0.05974 -0.12370 -0.38541 139 18 H 1S -0.00977 -0.14387 -0.03359 0.06467 0.01669 140 2S 0.17962 0.22762 0.11814 0.28412 0.22205 141 19 O 1S 0.01097 0.00403 -0.00323 0.00410 0.00961 142 2S -0.21419 0.13383 -0.26011 -0.02685 0.20300 143 2PX -0.08262 -0.13822 -0.24222 0.17343 -0.12448 144 2PY -0.31256 -0.04455 -0.12089 -0.28172 0.23624 145 2PZ -0.23535 0.04152 0.32215 -0.12920 -0.05326 146 3S 0.27862 -0.21641 0.26782 0.14159 -0.58601 147 3PX 0.35642 0.13203 0.57827 -0.22591 0.11837 148 3PY 0.54132 -0.01242 0.34030 0.45878 -0.36187 149 3PZ 0.39151 0.02087 -0.40820 0.32247 0.16107 150 4XX -0.10167 0.05195 -0.01141 0.00719 0.13816 151 4YY 0.00612 -0.00953 -0.06241 0.02036 -0.06400 152 4ZZ -0.09339 0.06533 -0.15920 -0.07776 0.11549 153 4XY 0.02736 -0.03285 0.01447 -0.04613 -0.01557 154 4XZ 0.03505 0.03609 -0.11675 0.02200 0.01774 155 4YZ 0.01415 0.00335 0.02747 0.00966 -0.00056 156 20 O 1S -0.01097 0.00403 0.00323 0.00410 0.00962 157 2S 0.21422 0.13379 0.26012 -0.02684 0.20307 158 2PX 0.08251 -0.13830 0.24225 0.17348 -0.12450 159 2PY -0.31257 0.04460 -0.12081 0.28157 -0.23638 160 2PZ 0.23535 0.04157 -0.32209 -0.12901 -0.05321 161 3S -0.27872 -0.21645 -0.26781 0.14127 -0.58653 162 3PX -0.35623 0.13224 -0.57837 -0.22590 0.11860 163 3PY 0.54134 0.01229 0.34023 -0.45854 0.36211 164 3PZ -0.39150 0.02082 0.40816 0.32219 0.16108 165 4XX 0.10168 0.05195 0.01143 0.00726 0.13822 166 4YY -0.00613 -0.00952 0.06239 0.02035 -0.06398 167 4ZZ 0.09341 0.06529 0.15920 -0.07779 0.11549 168 4XY 0.02736 0.03284 0.01448 0.04612 0.01555 169 4XZ -0.03504 0.03607 0.11676 0.02192 0.01770 170 4YZ 0.01414 -0.00336 0.02748 -0.00966 0.00055 171 21 C 1S 0.00000 -0.00528 0.00000 0.05231 -0.05102 172 2S -0.00004 -0.08704 0.00002 0.81756 -0.78635 173 2PX -0.00001 -0.22097 -0.00006 -0.16833 -0.10878 174 2PY 0.16917 -0.00002 0.12323 0.00003 0.00003 175 2PZ -0.00002 -0.07485 0.00002 0.07341 0.00843 176 3S 0.00007 0.40719 0.00007 -1.40271 1.65087 177 3PX -0.00003 0.15066 0.00005 0.15897 0.25133 178 3PY -0.56953 0.00008 -0.52693 -0.00004 0.00003 179 3PZ 0.00006 0.12862 -0.00012 -0.58025 -0.19212 180 4XX -0.00001 -0.08739 -0.00001 0.02808 -0.20963 181 4YY -0.00001 0.02557 0.00003 0.10915 -0.00389 182 4ZZ 0.00001 0.02367 -0.00001 0.02923 0.03402 183 4XY -0.06238 0.00000 0.05640 -0.00004 -0.00003 184 4XZ -0.00002 -0.04282 0.00000 0.07601 -0.09108 185 4YZ 0.02630 0.00002 -0.19719 0.00006 0.00001 186 22 H 1S 0.00002 0.14562 0.00001 0.09503 -0.08852 187 2S -0.00001 -0.23288 -0.00008 0.08084 -0.55422 188 23 H 1S 0.00001 0.09882 0.00003 0.20892 0.00236 189 2S -0.00007 -0.27753 0.00004 0.53711 -0.37980 111 112 113 114 115 V V V V V Eigenvalues -- 1.14031 1.14811 1.19961 1.20299 1.25152 1 1 C 1S -0.00073 0.01033 -0.00791 0.01087 0.00996 2 2S -0.11921 0.38155 -0.00316 0.34126 0.07726 3 2PX -0.04022 0.06509 0.01326 -0.12727 -0.09265 4 2PY -0.04173 0.05390 -0.03293 -0.07538 -0.02308 5 2PZ -0.00612 0.00927 -0.02588 -0.15358 -0.07794 6 3S 0.76920 -1.15457 0.17800 0.04008 -0.64659 7 3PX 0.52563 0.06394 0.14123 0.26717 0.17563 8 3PY 0.21059 -0.16326 0.29718 -0.73812 -0.15649 9 3PZ 0.72354 0.39677 0.21314 0.98531 0.52296 10 4XX -0.04354 -0.01564 -0.00071 -0.03701 -0.03395 11 4YY -0.00506 0.04667 0.01639 0.01092 0.04268 12 4ZZ 0.02907 0.01733 -0.03755 0.06258 0.01592 13 4XY -0.02935 -0.05036 -0.01016 0.01467 0.14151 14 4XZ -0.05655 0.00731 0.07822 -0.00963 0.02793 15 4YZ -0.04878 0.05235 -0.00975 -0.03754 -0.00605 16 2 C 1S -0.00036 -0.03050 0.00065 -0.01807 -0.02270 17 2S 0.48325 -0.55124 0.17734 -0.14864 -0.44893 18 2PX 0.09372 0.03409 0.12345 -0.06417 -0.09822 19 2PY -0.23619 0.11109 0.12745 -0.37854 -0.02479 20 2PZ 0.07297 0.00468 -0.05100 0.04360 0.00612 21 3S -0.31114 2.12428 -0.57503 1.71118 0.84897 22 3PX -0.57900 -0.31711 -0.05415 0.53639 0.73371 23 3PY 0.44843 -0.55847 -0.56165 1.79121 0.18634 24 3PZ -0.25057 -0.07837 0.14727 -0.07695 0.55773 25 4XX -0.05137 -0.02263 -0.10473 0.06339 -0.02822 26 4YY 0.04497 -0.03281 0.08604 -0.13645 -0.00657 27 4ZZ 0.04509 -0.00933 0.01639 0.02788 -0.03849 28 4XY -0.04810 -0.02069 0.06520 -0.00110 -0.01035 29 4XZ 0.07622 -0.04125 -0.01784 0.07269 0.04163 30 4YZ 0.02984 -0.00381 0.00166 -0.06608 -0.02956 31 3 C 1S 0.00035 -0.03050 0.00085 0.01807 -0.02269 32 2S -0.48277 -0.55092 0.17868 0.14710 -0.44886 33 2PX -0.09364 0.03415 0.12403 0.06285 -0.09821 34 2PY -0.23625 -0.11101 -0.13166 -0.37712 0.02460 35 2PZ -0.07285 0.00467 -0.05148 -0.04308 0.00609 36 3S 0.30947 2.12384 -0.59357 -1.70579 0.84807 37 3PX 0.57853 -0.31732 -0.05957 -0.53590 0.73336 38 3PY 0.44767 0.55853 0.58100 1.78489 -0.18533 39 3PZ 0.24965 -0.07832 0.14812 0.07522 0.55806 40 4XX 0.05151 -0.02268 -0.10538 -0.06223 -0.02825 41 4YY -0.04499 -0.03276 0.08748 0.13550 -0.00650 42 4ZZ -0.04517 -0.00931 0.01607 -0.02801 -0.03850 43 4XY -0.04813 0.02072 -0.06520 -0.00037 0.01032 44 4XZ -0.07617 -0.04121 -0.01867 -0.07251 0.04157 45 4YZ 0.02988 0.00380 -0.00235 -0.06607 0.02951 46 4 C 1S 0.00071 0.01034 -0.00802 -0.01079 0.00993 47 2S 0.11851 0.38165 -0.00681 -0.34134 0.07674 48 2PX 0.04028 0.06509 0.01468 0.12717 -0.09265 49 2PY -0.04183 -0.05388 0.03210 -0.07577 0.02302 50 2PZ 0.00633 0.00930 -0.02420 0.15390 -0.07788 51 3S -0.76732 -1.15502 0.17739 -0.04151 -0.64556 52 3PX -0.52590 0.06416 0.13786 -0.26891 0.17589 53 3PY 0.21069 0.16283 -0.30501 -0.73478 0.15653 54 3PZ -0.72470 0.39702 0.20182 -0.98802 0.52284 55 4XX 0.04360 -0.01565 -0.00029 0.03704 -0.03392 56 4YY 0.00493 0.04666 0.01627 -0.01113 0.04270 57 4ZZ -0.02907 0.01735 -0.03823 -0.06219 0.01583 58 4XY -0.02943 0.05038 0.01031 0.01458 -0.14149 59 4XZ 0.05651 0.00728 0.07835 0.00876 0.02793 60 4YZ -0.04873 -0.05234 0.00931 -0.03762 0.00604 61 5 H 1S -0.36989 -0.07057 -0.13157 -0.06513 -0.01867 62 2S -0.32743 0.13682 -0.18757 -0.21532 -0.26595 63 6 H 1S 0.37000 -0.07073 -0.13062 0.06662 -0.01878 64 2S 0.32767 0.13676 -0.18496 0.21752 -0.26607 65 7 C 1S -0.00518 0.01876 0.00866 0.00217 0.01884 66 2S 0.36934 0.18774 0.42767 0.15045 0.48292 67 2PX -0.17548 -0.01012 -0.16630 -0.05933 -0.21604 68 2PY -0.20093 -0.00324 -0.01889 0.12790 0.09732 69 2PZ -0.08614 0.00374 -0.07426 0.13170 -0.01918 70 3S -1.25852 0.01844 -1.11231 0.61194 -0.80834 71 3PX 0.78935 0.43463 -0.21468 0.25524 0.69489 72 3PY 0.93667 0.09609 -0.00394 -0.78046 -0.39727 73 3PZ 1.11317 0.10272 -0.26549 -0.28467 0.27145 74 4XX -0.04996 0.04591 0.02247 0.01348 0.10472 75 4YY 0.00071 0.00138 0.08781 0.00838 0.00861 76 4ZZ 0.06042 0.03079 -0.11417 0.01151 -0.03674 77 4XY -0.00067 -0.06570 -0.11802 -0.02172 0.03188 78 4XZ 0.03232 0.00406 0.05419 0.05140 -0.01885 79 4YZ -0.05439 0.11573 -0.00869 0.02854 -0.08204 80 8 H 1S 0.34215 0.03364 -0.18019 -0.03778 0.08919 81 2S 0.10156 0.12932 0.29970 0.13426 0.52860 82 9 C 1S 0.00518 0.01875 0.00863 -0.00228 0.01885 83 2S -0.36899 0.18794 0.42565 -0.15535 0.48301 84 2PX 0.17543 -0.01025 -0.16554 0.06121 -0.21603 85 2PY -0.20095 0.00338 0.02021 0.12773 -0.09727 86 2PZ 0.08631 0.00370 -0.07568 -0.13088 -0.01920 87 3S 1.25888 0.01768 -1.11774 -0.59943 -0.80932 88 3PX -0.78880 0.43509 -0.21775 -0.25320 0.69460 89 3PY 0.93656 -0.09690 -0.00385 -0.78066 0.39630 90 3PZ -1.11298 0.10327 -0.26284 0.28738 0.27145 91 4XX 0.04989 0.04588 0.02233 -0.01377 0.10477 92 4YY -0.00069 0.00140 0.08772 -0.00934 0.00859 93 4ZZ -0.06032 0.03080 -0.11432 -0.01026 -0.03677 94 4XY -0.00079 0.06569 0.11779 -0.02296 -0.03191 95 4XZ -0.03230 0.00408 0.05359 -0.05198 -0.01885 96 4YZ -0.05448 -0.11571 0.00898 0.02839 0.08206 97 10 H 1S -0.34205 0.03379 -0.17988 0.03966 0.08913 98 2S -0.10161 0.12929 0.29809 -0.13775 0.52846 99 11 H 1S 0.02291 -0.10237 0.11783 0.54187 -0.11322 100 2S 0.16284 0.03437 0.28337 0.85118 -0.30891 101 12 H 1S -0.02322 -0.10243 0.11198 -0.54310 -0.11357 102 2S -0.16262 0.03436 0.27412 -0.85401 -0.30939 103 13 C 1S -0.03030 0.02184 -0.02567 0.01299 -0.04970 104 2S -0.35249 0.37194 -0.41255 0.15199 -1.01086 105 2PX 0.15313 -0.12467 -0.10182 -0.16795 -0.18922 106 2PY -0.00303 -0.04697 -0.01571 -0.05175 -0.10147 107 2PZ -0.02843 -0.01093 -0.02795 -0.01964 -0.03555 108 3S 1.22036 -1.52800 0.94793 -1.47013 2.07835 109 3PX -0.84522 -0.03162 0.08185 0.71296 0.42297 110 3PY -0.28583 0.37098 -0.32694 -1.10812 -0.20757 111 3PZ 0.19152 -0.30380 -0.09738 -0.40825 0.15196 112 4XX -0.08625 0.00661 0.00616 0.07625 -0.05026 113 4YY -0.01134 0.03132 -0.03853 -0.01708 -0.08257 114 4ZZ 0.04038 0.02226 -0.03380 -0.04565 -0.02760 115 4XY 0.01954 0.07478 0.03778 0.05567 -0.01030 116 4XZ -0.00162 -0.01787 0.08419 -0.00441 -0.03986 117 4YZ 0.01195 0.01888 0.10159 0.04586 -0.05641 118 14 H 1S -0.00731 0.05976 -0.11935 -0.16861 -0.16703 119 2S -0.29443 0.16147 -0.32670 -0.08844 -0.35630 120 15 H 1S -0.29780 0.06902 -0.17799 0.11559 -0.17675 121 2S -0.48353 0.29208 -0.06784 0.24770 -0.14668 122 16 C 1S 0.03032 0.02182 -0.02579 -0.01269 -0.04970 123 2S 0.35279 0.37170 -0.41400 -0.14704 -1.01085 124 2PX -0.15333 -0.12455 -0.10005 0.16912 -0.18911 125 2PY -0.00294 0.04700 0.01514 -0.05198 0.10146 126 2PZ 0.02873 -0.01092 -0.02773 0.01999 -0.03552 127 3S -1.22133 -1.52706 0.96310 1.45905 2.07892 128 3PX 0.84585 -0.03230 0.07444 -0.71389 0.42249 129 3PY -0.28639 -0.37112 0.31492 -1.11163 0.20679 130 3PZ -0.19210 -0.30381 -0.09299 0.40915 0.15224 131 4XX 0.08620 0.00654 0.00538 -0.07627 -0.05031 132 4YY 0.01135 0.03132 -0.03833 0.01752 -0.08255 133 4ZZ -0.04028 0.02229 -0.03334 0.04602 -0.02755 134 4XY 0.01949 -0.07479 -0.03719 0.05612 0.01035 135 4XZ 0.00157 -0.01787 0.08423 0.00353 -0.03986 136 4YZ 0.01208 -0.01888 -0.10109 0.04694 0.05644 137 17 H 1S 0.00742 0.05977 -0.11747 0.16995 -0.16688 138 2S 0.29419 0.16124 -0.32561 0.09207 -0.35617 139 18 H 1S 0.29802 0.06884 -0.17910 -0.11355 -0.17682 140 2S 0.48417 0.29178 -0.07034 -0.24682 -0.14679 141 19 O 1S 0.00894 0.01451 -0.01740 0.00164 -0.00470 142 2S 0.11369 0.20086 -0.30290 0.06169 0.07030 143 2PX 0.03301 0.04149 0.33830 -0.15670 -0.16407 144 2PY 0.19441 0.02508 0.04951 -0.05777 -0.05318 145 2PZ 0.02525 -0.47680 -0.02113 -0.03006 -0.05150 146 3S -0.70725 -0.59131 0.72194 0.02536 0.08746 147 3PX 0.18271 0.04967 -0.87972 0.27856 0.39521 148 3PY -0.34217 0.01295 -0.07816 0.17356 0.05111 149 3PZ 0.03650 0.90226 -0.09546 0.13754 0.15835 150 4XX 0.07133 0.10885 -0.13981 0.02861 -0.05574 151 4YY 0.02408 0.02557 -0.03876 0.02732 0.05013 152 4ZZ 0.02290 0.04184 -0.07907 -0.01827 0.02729 153 4XY 0.01219 -0.05387 0.00813 0.02298 0.00478 154 4XZ -0.04919 0.00476 -0.04077 0.03560 0.03434 155 4YZ -0.01636 0.09888 0.05339 0.03856 0.03919 156 20 O 1S -0.00892 0.01452 -0.01742 -0.00145 -0.00470 157 2S -0.11329 0.20102 -0.30356 -0.05841 0.07024 158 2PX -0.03309 0.04158 0.34001 0.15304 -0.16413 159 2PY 0.19446 -0.02520 -0.05009 -0.05732 0.05316 160 2PZ -0.02564 -0.47683 -0.02079 0.03036 -0.05148 161 3S 0.70616 -0.59200 0.72176 -0.03327 0.08771 162 3PX -0.18240 0.04966 -0.88287 -0.26906 0.39537 163 3PY -0.34233 -0.01274 0.07993 0.17286 -0.05095 164 3PZ -0.03558 0.90235 -0.09702 -0.13667 0.15833 165 4XX -0.07108 0.10891 -0.14012 -0.02704 -0.05581 166 4YY -0.02408 0.02561 -0.03906 -0.02693 0.05012 167 4ZZ -0.02281 0.04189 -0.07887 0.01912 0.02731 168 4XY 0.01228 0.05388 -0.00785 0.02306 -0.00481 169 4XZ 0.04924 0.00475 -0.04115 -0.03517 0.03437 170 4YZ -0.01640 -0.09886 -0.05298 0.03916 -0.03914 171 21 C 1S 0.00001 0.00537 -0.03741 0.00019 0.03728 172 2S 0.00015 0.08069 -0.59451 0.00303 0.59559 173 2PX -0.00015 -0.04547 0.08260 -0.00044 0.02467 174 2PY -0.08544 0.00004 0.00027 0.05380 0.00003 175 2PZ -0.00001 -0.04806 0.14550 -0.00077 -0.07809 176 3S -0.00026 -0.28395 1.68988 -0.00872 -1.71790 177 3PX 0.00018 0.17368 0.16489 -0.00089 0.00852 178 3PY 0.01211 -0.00008 -0.00161 -0.28567 0.00007 179 3PZ -0.00036 -0.44327 -0.52667 0.00283 0.40249 180 4XX -0.00013 -0.12855 0.07266 -0.00041 0.05275 181 4YY 0.00006 0.02214 -0.06309 0.00035 -0.03784 182 4ZZ 0.00006 0.09974 -0.04307 0.00022 0.04173 183 4XY 0.06629 -0.00001 0.00008 0.01340 0.00000 184 4XZ -0.00002 0.03804 0.13922 -0.00077 0.00374 185 4YZ -0.02377 -0.00002 0.00000 -0.00207 -0.00004 186 22 H 1S 0.00004 -0.07468 -0.30369 0.00161 0.18730 187 2S -0.00013 0.00440 -0.38842 0.00201 0.39042 188 23 H 1S 0.00018 0.20207 -0.14657 0.00076 0.08962 189 2S 0.00007 -0.00254 -0.04597 0.00019 0.07196 116 117 118 119 120 V V V V V Eigenvalues -- 1.28996 1.31432 1.32933 1.39991 1.41503 1 1 C 1S 0.03118 -0.02923 0.00908 -0.00355 -0.04953 2 2S 0.67359 -0.56139 0.32316 0.03787 -0.90293 3 2PX 0.18858 -0.05156 0.03619 -0.05438 0.12235 4 2PY -0.03637 -0.05316 -0.07037 -0.06912 -0.02598 5 2PZ 0.04535 0.00430 -0.09302 0.00737 0.07042 6 3S -1.59995 2.60023 -0.33537 0.50798 5.14139 7 3PX -1.06429 0.21029 0.00232 0.16928 -1.04396 8 3PY -0.11322 0.12612 0.20130 0.53670 -2.77040 9 3PZ -1.10858 -0.28838 0.31180 0.09188 -2.23178 10 4XX -0.05956 -0.00898 -0.14621 -0.06641 0.11373 11 4YY 0.01021 -0.01268 0.05376 -0.02262 0.01071 12 4ZZ 0.11229 -0.03852 0.07483 0.10894 -0.15339 13 4XY -0.00798 0.00973 -0.00620 0.10965 0.02338 14 4XZ 0.04926 -0.01278 -0.05170 -0.19404 0.16034 15 4YZ 0.04931 -0.04450 -0.02240 -0.00901 -0.02013 16 2 C 1S -0.00268 -0.00523 0.01336 0.00485 -0.00688 17 2S -0.03676 0.26600 0.15230 0.06322 0.12606 18 2PX 0.00632 0.11123 0.03432 0.01705 0.01390 19 2PY -0.04645 -0.05508 -0.02074 0.03416 -0.07720 20 2PZ -0.03070 0.07825 -0.00738 0.02820 -0.19219 21 3S -0.03299 -0.98421 -0.49612 -0.11538 -2.03420 22 3PX 0.15697 -0.18316 0.03398 -0.40211 0.52311 23 3PY 0.85772 0.42969 -0.16331 -0.50303 1.92266 24 3PZ 0.02056 -0.94159 0.21940 -0.51228 0.42071 25 4XX -0.02097 0.00188 -0.06971 0.17007 -0.03996 26 4YY -0.03071 -0.01258 0.03479 0.01995 -0.10291 27 4ZZ 0.03154 -0.01541 0.02079 -0.18121 0.09072 28 4XY -0.07053 0.04547 -0.09543 -0.10123 0.21610 29 4XZ 0.01306 0.04325 0.06416 0.11986 -0.06579 30 4YZ -0.02543 -0.02119 -0.02058 -0.05695 0.04072 31 3 C 1S 0.00268 0.00523 0.01337 0.00486 0.00689 32 2S 0.03683 -0.26592 0.15234 0.06328 -0.12590 33 2PX -0.00627 -0.11118 0.03430 0.01704 -0.01387 34 2PY -0.04652 -0.05503 0.02072 -0.03422 -0.07724 35 2PZ 0.03071 -0.07826 -0.00740 0.02829 0.19215 36 3S 0.03306 0.98412 -0.49606 -0.11462 2.03349 37 3PX -0.15732 0.18314 0.03408 -0.40237 -0.52271 38 3PY 0.85805 0.42934 0.16362 0.50420 1.92293 39 3PZ -0.02097 0.94150 0.21979 -0.51243 -0.42054 40 4XX 0.02099 -0.00189 -0.06970 0.17010 0.03994 41 4YY 0.03074 0.01256 0.03480 0.02002 0.10290 42 4ZZ -0.03156 0.01544 0.02081 -0.18126 -0.09068 43 4XY -0.07053 0.04545 0.09543 0.10136 0.21603 44 4XZ -0.01309 -0.04327 0.06414 0.11994 0.06576 45 4YZ -0.02543 -0.02121 0.02056 0.05695 0.04072 46 4 C 1S -0.03118 0.02922 0.00908 -0.00351 0.04953 47 2S -0.67360 0.56119 0.32317 0.03849 0.90292 48 2PX -0.18855 0.05156 0.03617 -0.05442 -0.12237 49 2PY -0.03636 -0.05320 0.07035 0.06911 -0.02593 50 2PZ -0.04530 -0.00425 -0.09306 0.00735 -0.07048 51 3S 1.60021 -2.59993 -0.33571 0.50468 -5.14125 52 3PX 1.06425 -0.21033 0.00256 0.16966 1.04370 53 3PY -0.11350 0.12632 -0.20130 -0.53843 -2.77074 54 3PZ 1.10844 0.28806 0.31233 0.09300 2.23187 55 4XX 0.05959 0.00904 -0.14620 -0.06652 -0.11371 56 4YY -0.01024 0.01264 0.05376 -0.02260 -0.01069 57 4ZZ -0.11229 0.03848 0.07481 0.10907 0.15333 58 4XY -0.00792 0.00974 0.00623 -0.10962 0.02346 59 4XZ -0.04928 0.01282 -0.05170 -0.19414 -0.16025 60 4YZ 0.04930 -0.04449 0.02241 0.00901 -0.02010 61 5 H 1S 0.44726 -0.19589 -0.05016 -0.14879 0.38541 62 2S 0.73903 -0.30837 -0.06928 -0.15475 0.72765 63 6 H 1S -0.44729 0.19596 -0.05025 -0.14897 -0.38545 64 2S -0.73895 0.30846 -0.06945 -0.15506 -0.72779 65 7 C 1S -0.02562 -0.00957 -0.00971 -0.00081 0.01111 66 2S -0.35280 0.21763 -0.22777 -0.05499 0.43055 67 2PX -0.03962 -0.04218 0.06770 0.08526 -0.15587 68 2PY -0.01677 -0.00710 -0.03189 -0.04334 0.06701 69 2PZ -0.11206 0.13184 -0.11005 0.07889 0.05167 70 3S 1.89831 -0.80593 0.30337 0.12038 -1.17151 71 3PX 0.59174 -0.81561 0.07512 -0.22853 0.18371 72 3PY -1.30752 -0.56435 0.00412 0.15244 0.37614 73 3PZ 0.67933 -1.35642 0.26603 -0.22015 -0.27971 74 4XX -0.12558 -0.07900 -0.15451 0.20370 -0.06917 75 4YY 0.01034 0.00531 0.00759 0.02281 -0.01302 76 4ZZ 0.09125 0.00618 0.08743 -0.24569 0.08036 77 4XY -0.02496 -0.01110 0.24786 0.05572 0.02230 78 4XZ -0.04603 -0.02117 -0.11899 -0.01121 0.06155 79 4YZ 0.00480 0.00069 -0.02429 -0.07455 -0.00710 80 8 H 1S 0.19117 -0.11309 0.10668 -0.01372 -0.02717 81 2S 0.28863 -0.20175 0.01910 -0.17486 -0.02183 82 9 C 1S 0.02562 0.00957 -0.00970 -0.00083 -0.01112 83 2S 0.35273 -0.21753 -0.22777 -0.05533 -0.43054 84 2PX 0.03965 0.04214 0.06775 0.08535 0.15577 85 2PY -0.01675 -0.00714 0.03189 0.04340 0.06698 86 2PZ 0.11207 -0.13178 -0.11008 0.07882 -0.05171 87 3S -1.89826 0.80581 0.30310 0.12131 1.17167 88 3PX -0.59197 0.81567 0.07506 -0.22854 -0.18345 89 3PY -1.30761 -0.56430 -0.00454 -0.15229 0.37614 90 3PZ -0.67962 1.35634 0.26621 -0.21973 0.27999 91 4XX 0.12557 0.07901 -0.15445 0.20375 0.06900 92 4YY -0.01033 -0.00531 0.00757 0.02281 0.01299 93 4ZZ -0.09127 -0.00618 0.08742 -0.24574 -0.08013 94 4XY -0.02486 -0.01108 -0.24784 -0.05570 0.02244 95 4XZ 0.04608 0.02120 -0.11901 -0.01124 -0.06151 96 4YZ 0.00474 0.00070 0.02428 0.07457 -0.00723 97 10 H 1S -0.19124 0.11309 0.10667 -0.01369 0.02715 98 2S -0.28881 0.20177 0.01910 -0.17483 0.02195 99 11 H 1S 0.23824 0.03850 0.16173 0.15256 0.25634 100 2S 0.29068 -0.01331 0.04426 0.21557 0.48503 101 12 H 1S -0.23820 -0.03859 0.16165 0.15239 -0.25627 102 2S -0.29047 0.01324 0.04415 0.21523 -0.48486 103 13 C 1S -0.00225 0.01045 -0.02368 0.01803 0.01163 104 2S -0.15601 0.22411 -0.47510 0.19963 0.13344 105 2PX 0.01328 -0.05942 -0.04664 0.11350 0.05483 106 2PY 0.01827 0.01182 -0.04039 0.04612 0.00470 107 2PZ -0.13749 0.03578 -0.06038 -0.09418 -0.16672 108 3S -0.07733 -0.78880 0.98386 -0.80111 -1.66436 109 3PX -0.33967 0.60505 0.12082 -0.40314 -1.03480 110 3PY -0.33718 -0.56070 -0.15489 0.11254 -0.09472 111 3PZ 0.32108 -0.25697 0.20559 0.07681 0.34453 112 4XX -0.05251 0.05322 0.02879 -0.14509 -0.08976 113 4YY -0.01895 0.00320 -0.02688 0.03314 0.00985 114 4ZZ 0.04479 -0.04361 -0.05753 0.12909 0.07451 115 4XY 0.03375 0.02310 -0.08174 0.06340 0.02823 116 4XZ 0.02049 -0.01880 -0.06609 -0.05460 -0.08538 117 4YZ 0.01577 -0.00523 -0.02220 -0.16986 -0.04778 118 14 H 1S 0.02926 -0.07101 -0.08843 0.10207 0.19927 119 2S 0.03015 0.04832 -0.03604 0.18967 0.32899 120 15 H 1S -0.08398 0.14725 -0.10330 0.09531 -0.10449 121 2S -0.22134 0.20804 -0.16666 -0.15188 -0.24699 122 16 C 1S 0.00228 -0.01044 -0.02368 0.01802 -0.01166 123 2S 0.15651 -0.22391 -0.47506 0.19952 -0.13386 124 2PX -0.01321 0.05943 -0.04664 0.11347 -0.05494 125 2PY 0.01822 0.01181 0.04042 -0.04612 0.00473 126 2PZ 0.13751 -0.03572 -0.06035 -0.09411 0.16672 127 3S 0.07604 0.78846 0.98375 -0.80008 1.66537 128 3PX 0.33939 -0.60503 0.12074 -0.40276 1.03506 129 3PY -0.33735 -0.56075 0.15457 -0.11271 -0.09454 130 3PZ -0.32132 0.25685 0.20552 0.07668 -0.34457 131 4XX 0.05252 -0.05318 0.02880 -0.14507 0.08979 132 4YY 0.01899 -0.00319 -0.02689 0.03313 -0.00991 133 4ZZ -0.04476 0.04358 -0.05752 0.12908 -0.07452 134 4XY 0.03370 0.02313 0.08176 -0.06335 0.02816 135 4XZ -0.02047 0.01883 -0.06611 -0.05452 0.08539 136 4YZ 0.01573 -0.00528 0.02221 0.16984 -0.04780 137 17 H 1S -0.02917 0.07103 -0.08839 0.10197 -0.19941 138 2S -0.03003 -0.04833 -0.03602 0.18950 -0.32917 139 18 H 1S 0.08407 -0.14719 -0.10329 0.09532 0.10435 140 2S 0.22146 -0.20793 -0.16664 -0.15180 0.24700 141 19 O 1S 0.01586 0.00317 0.02313 0.00412 -0.00570 142 2S 0.08188 0.05085 0.16117 0.02991 -0.03195 143 2PX 0.29759 0.40077 0.13402 0.09174 -0.05718 144 2PY -0.01109 -0.20435 0.03465 0.00214 0.00033 145 2PZ -0.07453 0.22286 -0.06894 -0.01145 -0.00974 146 3S -0.80760 0.25206 -0.83317 -0.12453 0.28181 147 3PX -0.54030 -1.41978 -0.30883 -0.27713 0.10556 148 3PY 0.26422 0.57004 0.09579 0.04477 -0.07877 149 3PZ 0.05219 -0.70381 0.10791 0.09007 0.02544 150 4XX 0.09910 0.02079 0.20354 -0.15973 0.04828 151 4YY 0.03543 0.10555 -0.14802 0.01982 -0.02454 152 4ZZ -0.03103 -0.08111 0.14088 0.16708 -0.06215 153 4XY -0.07206 -0.05404 -0.10631 -0.07784 0.06251 154 4XZ -0.09992 0.01064 -0.03846 0.05983 0.01871 155 4YZ 0.03435 0.00586 -0.09225 0.11410 -0.03446 156 20 O 1S -0.01586 -0.00317 0.02311 0.00412 0.00569 157 2S -0.08198 -0.05087 0.16103 0.02988 0.03194 158 2PX -0.29749 -0.40078 0.13385 0.09175 0.05703 159 2PY -0.01111 -0.20430 -0.03472 -0.00219 0.00032 160 2PZ 0.07453 -0.22285 -0.06897 -0.01148 0.00975 161 3S 0.80777 -0.25190 -0.83277 -0.12471 -0.28169 162 3PX 0.54007 1.41982 -0.30836 -0.27705 -0.10506 163 3PY 0.26425 0.56994 -0.09552 -0.04470 -0.07865 164 3PZ -0.05224 0.70386 0.10802 0.09014 -0.02548 165 4XX -0.09914 -0.02083 0.20350 -0.15977 -0.04811 166 4YY -0.03542 -0.10551 -0.14810 0.01981 0.02456 167 4ZZ 0.03099 0.08107 0.14088 0.16712 0.06195 168 4XY -0.07209 -0.05406 0.10628 0.07789 0.06241 169 4XZ 0.09990 -0.01063 -0.03847 0.05979 -0.01877 170 4YZ 0.03433 0.00583 0.09221 -0.11413 -0.03436 171 21 C 1S -0.00001 0.00001 -0.02261 -0.01888 0.00002 172 2S -0.00014 0.00010 -0.45083 -0.20954 0.00019 173 2PX 0.00003 0.00000 -0.11655 -0.01170 0.00001 174 2PY 0.06307 0.20287 0.00004 0.00002 -0.01397 175 2PZ 0.00001 0.00001 0.00355 0.00147 0.00000 176 3S 0.00037 -0.00026 1.47747 0.84502 -0.00073 177 3PX -0.00005 0.00001 0.16318 -0.00639 0.00001 178 3PY 0.55344 1.22030 0.00025 0.00002 -0.18474 179 3PZ -0.00005 0.00007 -0.36977 -0.17747 0.00014 180 4XX 0.00003 0.00003 -0.23559 0.00782 0.00001 181 4YY -0.00001 -0.00001 0.17133 -0.04017 0.00001 182 4ZZ -0.00002 -0.00001 0.03102 0.03383 -0.00002 183 4XY -0.03111 -0.13710 -0.00003 -0.00001 0.02981 184 4XZ 0.00002 0.00002 -0.13750 0.10838 -0.00005 185 4YZ -0.13790 -0.15994 0.00000 0.00000 0.02514 186 22 H 1S -0.00006 0.00003 -0.15792 -0.12185 0.00010 187 2S -0.00003 0.00004 -0.42771 -0.09763 0.00010 188 23 H 1S -0.00004 0.00001 -0.00083 -0.07501 0.00006 189 2S -0.00002 0.00003 -0.13070 -0.10662 0.00007 121 122 123 124 125 V V V V V Eigenvalues -- 1.44139 1.46297 1.48672 1.53313 1.56388 1 1 C 1S -0.00268 0.00161 -0.00073 0.00375 -0.00230 2 2S -0.00564 -0.17458 -0.16645 -0.13253 0.11639 3 2PX -0.07810 0.07069 -0.03913 -0.04427 0.05907 4 2PY -0.04394 0.08792 0.00474 0.07031 -0.02254 5 2PZ 0.03101 0.13654 0.06154 0.19853 -0.01873 6 3S 0.38325 -0.40452 0.87278 -0.51694 0.51500 7 3PX 0.17726 -0.07254 -0.38909 -0.20630 -0.36317 8 3PY 0.41751 -0.51562 -0.28467 -0.59109 -0.27595 9 3PZ 0.15061 -0.20489 -0.87026 -0.27064 -0.38671 10 4XX -0.14192 -0.03449 -0.01583 -0.09013 -0.08200 11 4YY 0.01131 0.00712 -0.00374 -0.06484 -0.00012 12 4ZZ 0.14460 0.02634 0.04308 0.18478 0.05811 13 4XY 0.04860 0.24115 0.02036 -0.40931 0.02198 14 4XZ -0.18510 -0.06327 -0.10526 -0.04766 0.03184 15 4YZ 0.05617 -0.00899 0.02364 0.26784 -0.01031 16 2 C 1S -0.01079 -0.04231 0.00030 -0.01460 0.02191 17 2S -0.09069 -0.48606 -0.14066 -0.06209 0.41633 18 2PX -0.03343 -0.06890 -0.13452 -0.03966 0.07309 19 2PY 0.08534 -0.04514 -0.02386 -0.03546 -0.06148 20 2PZ 0.06342 0.06736 0.02456 0.01696 -0.04953 21 3S 0.16431 1.73938 -0.22130 0.14435 -1.51012 22 3PX -0.13923 -0.09164 0.04220 0.67321 0.29097 23 3PY -0.35175 0.33655 0.46189 0.54022 0.83503 24 3PZ -0.42318 -0.09738 -0.35567 0.51685 0.25088 25 4XX 0.04852 -0.13957 0.10986 -0.02553 -0.00823 26 4YY 0.08152 0.01967 -0.02667 -0.00023 -0.01450 27 4ZZ -0.14011 0.07059 -0.06684 0.01347 -0.00640 28 4XY -0.13855 -0.18335 -0.12811 -0.03940 0.08379 29 4XZ 0.10009 0.10617 0.06125 -0.05442 0.08717 30 4YZ -0.01124 0.16330 0.02035 -0.03371 -0.07284 31 3 C 1S -0.01079 -0.04230 -0.00030 -0.01460 -0.02192 32 2S -0.09059 -0.48608 0.14066 -0.06223 -0.41651 33 2PX -0.03346 -0.06894 0.13450 -0.03966 -0.07310 34 2PY -0.08529 0.04515 -0.02388 0.03543 -0.06149 35 2PZ 0.06334 0.06745 -0.02456 0.01701 0.04955 36 3S 0.16333 1.73986 0.22128 0.14519 1.51078 37 3PX -0.13892 -0.09190 -0.04219 0.67304 -0.29101 38 3PY 0.35084 -0.33608 0.46188 -0.53971 0.83527 39 3PZ -0.42287 -0.09780 0.35578 0.51690 -0.25117 40 4XX 0.04853 -0.13949 -0.10991 -0.02557 0.00829 41 4YY 0.08146 0.01968 0.02670 -0.00022 0.01447 42 4ZZ -0.14007 0.07053 0.06687 0.01351 0.00635 43 4XY 0.13849 0.18348 -0.12807 0.03943 0.08375 44 4XZ 0.10009 0.10618 -0.06122 -0.05447 -0.08719 45 4YZ 0.01120 -0.16330 0.02030 0.03371 -0.07277 46 4 C 1S -0.00270 0.00163 0.00073 0.00376 0.00230 47 2S -0.00590 -0.17435 0.16639 -0.13233 -0.11630 48 2PX -0.07802 0.07061 0.03914 -0.04429 -0.05906 49 2PY 0.04395 -0.08794 0.00472 -0.07032 -0.02251 50 2PZ 0.03104 0.13652 -0.06153 0.19850 0.01870 51 3S 0.38508 -0.40581 -0.87284 -0.51822 -0.51503 52 3PX 0.17664 -0.07214 0.38907 -0.20591 0.36321 53 3PY -0.41633 0.51462 -0.28462 0.59065 -0.27616 54 3PZ 0.14964 -0.20432 0.87020 -0.26992 0.38687 55 4XX -0.14190 -0.03459 0.01588 -0.09006 0.08199 56 4YY 0.01133 0.00716 0.00375 -0.06491 0.00012 57 4ZZ 0.14457 0.02642 -0.04313 0.18477 -0.05810 58 4XY -0.04858 -0.24114 0.02026 0.40934 0.02193 59 4XZ -0.18505 -0.06337 0.10527 -0.04768 -0.03183 60 4YZ -0.05615 0.00898 0.02366 -0.26784 -0.01029 61 5 H 1S -0.17133 0.07843 0.16839 0.07808 0.04449 62 2S -0.16475 0.23291 0.28846 0.28748 0.17325 63 6 H 1S -0.17112 0.07830 -0.16837 0.07799 -0.04455 64 2S -0.16436 0.23266 -0.28842 0.28727 -0.17333 65 7 C 1S 0.00938 0.01923 -0.00278 0.01315 -0.01254 66 2S 0.16059 0.27597 -0.12764 0.33371 0.03130 67 2PX -0.10327 -0.06931 0.01682 -0.10649 -0.04722 68 2PY -0.01880 -0.00382 -0.04230 0.03985 0.00251 69 2PZ 0.07023 0.06906 -0.05209 0.06972 -0.04360 70 3S -0.41394 -0.81558 1.20757 -0.77878 -0.89583 71 3PX 0.04827 -0.02193 0.33435 0.07988 -1.05678 72 3PY -0.07473 -0.27807 -0.99049 -0.31457 -0.25598 73 3PZ -0.12784 -0.24070 0.70347 -0.15215 -0.30038 74 4XX -0.18102 0.01176 -0.06920 0.01366 0.00231 75 4YY 0.04353 0.05877 0.01656 0.05110 0.00539 76 4ZZ 0.12287 -0.08189 0.08152 -0.09639 -0.08965 77 4XY -0.25745 -0.01949 0.04598 -0.00809 0.00893 78 4XZ 0.09086 -0.02203 -0.01314 0.01933 -0.01459 79 4YZ 0.20777 -0.03225 -0.03898 -0.04745 -0.03631 80 8 H 1S 0.06377 0.13118 0.18126 0.10250 0.01974 81 2S -0.01704 0.03509 0.29905 0.14001 0.07223 82 9 C 1S 0.00938 0.01922 0.00278 0.01315 0.01255 83 2S 0.16064 0.27578 0.12758 0.33370 -0.03116 84 2PX -0.10332 -0.06926 -0.01682 -0.10649 0.04723 85 2PY 0.01876 0.00384 -0.04227 -0.03986 0.00248 86 2PZ 0.07021 0.06907 0.05210 0.06972 0.04359 87 3S -0.41384 -0.81470 -1.20727 -0.77881 0.89544 88 3PX 0.04845 -0.02196 -0.33433 0.07992 1.05671 89 3PY 0.07470 0.27856 -0.99067 0.31462 -0.25580 90 3PZ -0.12773 -0.24057 -0.70355 -0.15205 0.30033 91 4XX -0.18108 0.01178 0.06927 0.01371 -0.00237 92 4YY 0.04357 0.05877 -0.01657 0.05110 -0.00539 93 4ZZ 0.12288 -0.08190 -0.08157 -0.09644 0.08971 94 4XY 0.25743 0.01950 0.04606 0.00810 0.00884 95 4XZ 0.09089 -0.02205 0.01315 0.01932 0.01460 96 4YZ -0.20778 0.03226 -0.03902 0.04748 -0.03626 97 10 H 1S 0.06374 0.13120 -0.18131 0.10252 -0.01973 98 2S -0.01700 0.03515 -0.29916 0.14009 -0.07213 99 11 H 1S -0.02406 -0.24027 0.04474 -0.18981 0.06558 100 2S 0.15810 -0.32281 0.17372 -0.22267 0.12606 101 12 H 1S -0.02395 -0.24033 -0.04472 -0.18987 -0.06561 102 2S 0.15835 -0.32292 -0.17371 -0.22278 -0.12604 103 13 C 1S 0.00349 0.03314 -0.01576 -0.01336 0.03624 104 2S -0.11499 0.38848 -0.20405 -0.17966 0.45648 105 2PX -0.07358 -0.02902 0.01028 0.04529 -0.07831 106 2PY -0.04554 0.03212 0.00600 -0.05144 -0.04417 107 2PZ -0.06997 0.03212 -0.05655 0.09616 0.00786 108 3S -0.30025 -1.21856 0.52014 0.88472 -2.30631 109 3PX -0.07010 -0.05395 -0.12690 0.23096 0.02745 110 3PY 0.16021 0.32898 -0.15345 -0.14694 -0.25767 111 3PZ 0.04692 -0.26523 0.23765 0.04803 -0.35586 112 4XX -0.05393 0.20153 -0.01897 -0.00387 0.06814 113 4YY 0.00678 0.03587 -0.01412 0.05406 -0.00585 114 4ZZ 0.05478 -0.19889 0.00877 -0.05601 -0.03924 115 4XY 0.08466 -0.17024 0.01872 -0.15776 0.02867 116 4XZ -0.03513 0.03493 0.02771 -0.13541 -0.05158 117 4YZ -0.06338 0.19533 0.03715 -0.05816 0.03334 118 14 H 1S 0.02540 0.12223 -0.02465 -0.05448 0.07920 119 2S 0.06256 0.09203 0.00515 -0.14045 0.19864 120 15 H 1S -0.02728 0.16911 -0.10071 -0.00143 0.13362 121 2S 0.02034 0.16210 -0.18072 -0.01091 0.27949 122 16 C 1S 0.00350 0.03313 0.01576 -0.01336 -0.03623 123 2S -0.11494 0.38837 0.20408 -0.17968 -0.45633 124 2PX -0.07355 -0.02906 -0.01028 0.04530 0.07829 125 2PY 0.04555 -0.03212 0.00598 0.05142 -0.04418 126 2PZ -0.07006 0.03216 0.05655 0.09619 -0.00789 127 3S -0.30104 -1.21784 -0.52015 0.88514 2.30566 128 3PX -0.07067 -0.05353 0.12692 0.23120 -0.02761 129 3PY -0.16019 -0.32889 -0.15341 0.14684 -0.25783 130 3PZ 0.04710 -0.26533 -0.23771 0.04796 0.35576 131 4XX -0.05400 0.20158 0.01904 -0.00387 -0.06818 132 4YY 0.00679 0.03586 0.01411 0.05404 0.00584 133 4ZZ 0.05484 -0.19894 -0.00883 -0.05599 0.03931 134 4XY -0.08466 0.17024 0.01877 0.15779 0.02859 135 4XZ -0.03516 0.03492 -0.02767 -0.13539 0.05160 136 4YZ 0.06340 -0.19536 0.03709 0.05819 0.03336 137 17 H 1S 0.02549 0.12214 0.02465 -0.05453 -0.07916 138 2S 0.06272 0.09189 -0.00516 -0.14051 -0.19859 139 18 H 1S -0.02733 0.16914 0.10074 -0.00139 -0.13359 140 2S 0.02019 0.16219 0.18073 -0.01086 -0.27945 141 19 O 1S -0.00034 0.00208 0.02343 0.00646 -0.05017 142 2S 0.02721 0.05440 0.35149 0.11973 -0.92093 143 2PX -0.00333 0.07247 0.02438 0.02792 0.09157 144 2PY -0.02778 -0.06618 -0.11364 -0.04316 0.15009 145 2PZ 0.10078 0.06320 0.09494 0.06282 0.11096 146 3S -0.09082 -0.14539 -1.13419 -0.31121 2.50859 147 3PX -0.10183 -0.45844 -0.01320 -0.28589 -0.39503 148 3PY 0.13774 0.28358 0.45119 0.26316 -0.50064 149 3PZ -0.37374 -0.27385 -0.29508 -0.23720 -0.52226 150 4XX 0.16973 -0.02406 0.02053 -0.02799 -0.35096 151 4YY 0.02398 -0.00750 0.17651 0.02923 -0.34550 152 4ZZ -0.18458 0.07011 0.08354 0.08706 0.02104 153 4XY 0.06187 -0.05493 0.10320 -0.04247 0.03625 154 4XZ -0.04300 0.02503 0.15575 0.04488 -0.13253 155 4YZ -0.10339 0.01747 -0.29788 0.03483 -0.18446 156 20 O 1S -0.00034 0.00209 -0.02344 0.00646 0.05017 157 2S 0.02715 0.05456 -0.35151 0.11975 0.92088 158 2PX -0.00338 0.07253 -0.02444 0.02795 -0.09151 159 2PY 0.02775 0.06623 -0.11366 0.04316 0.15011 160 2PZ 0.10073 0.06325 -0.09498 0.06283 -0.11092 161 3S -0.09070 -0.14590 1.13434 -0.31133 -2.50848 162 3PX -0.10160 -0.45859 0.01341 -0.28601 0.39480 163 3PY -0.13760 -0.28380 0.45134 -0.26321 -0.50075 164 3PZ -0.37361 -0.27397 0.29523 -0.23722 0.52213 165 4XX 0.16977 -0.02406 -0.02057 -0.02802 0.35095 166 4YY 0.02391 -0.00741 -0.17646 0.02926 0.34549 167 4ZZ -0.18460 0.07015 -0.08358 0.08708 -0.02107 168 4XY -0.06189 0.05494 0.10320 0.04251 0.03623 169 4XZ -0.04302 0.02506 -0.15574 0.04486 0.13252 170 4YZ 0.10341 -0.01746 -0.29792 -0.03491 -0.18441 171 21 C 1S -0.01050 -0.02737 0.00000 -0.02244 0.00000 172 2S -0.19025 -0.35421 0.00007 -0.27261 -0.00006 173 2PX 0.00545 -0.03565 0.00001 -0.01999 0.00000 174 2PY 0.00003 -0.00003 0.11157 -0.00001 -0.10501 175 2PZ -0.03036 -0.03287 0.00001 -0.03928 0.00000 176 3S 0.72257 1.57223 -0.00033 1.25957 0.00025 177 3PX -0.29700 -0.24148 0.00004 -0.27730 -0.00002 178 3PY 0.00013 -0.00015 0.38357 -0.00007 -0.20251 179 3PZ 0.30803 0.08597 0.00004 0.16467 -0.00004 180 4XX 0.03060 -0.01194 0.00001 0.00893 0.00000 181 4YY 0.05458 0.04022 -0.00004 0.01871 0.00000 182 4ZZ -0.08915 -0.02025 0.00003 -0.01475 0.00001 183 4XY -0.00002 0.00003 -0.23546 0.00000 -0.06824 184 4XZ -0.06496 0.01298 0.00001 0.01879 -0.00001 185 4YZ 0.00001 -0.00001 0.45727 0.00005 0.21569 186 22 H 1S 0.02380 -0.11256 0.00003 -0.07450 -0.00004 187 2S 0.02664 -0.10816 0.00005 -0.02867 -0.00004 188 23 H 1S -0.08105 -0.15985 0.00002 -0.15855 -0.00002 189 2S -0.17376 -0.25742 0.00003 -0.22678 -0.00002 126 127 128 129 130 V V V V V Eigenvalues -- 1.58415 1.62899 1.64403 1.67984 1.73244 1 1 C 1S -0.00060 0.02160 0.02047 0.00958 -0.00547 2 2S 0.04557 0.48674 0.38913 0.08347 -0.06788 3 2PX 0.03388 -0.00539 0.01782 0.04112 0.06330 4 2PY -0.00403 -0.02632 -0.00993 -0.02509 -0.09795 5 2PZ -0.00587 -0.11272 -0.08267 -0.04933 0.11183 6 3S -0.09871 -2.72285 -2.46959 -0.22008 0.02458 7 3PX -0.00504 0.85713 0.57644 -0.06389 0.08473 8 3PY 0.06215 1.27710 0.53983 0.09886 0.34381 9 3PZ 0.21704 1.93342 1.67346 0.14663 0.17805 10 4XX 0.01868 0.01241 0.10257 0.12537 0.09064 11 4YY 0.03277 0.00944 0.01718 0.06435 -0.12720 12 4ZZ -0.05554 -0.05237 -0.12352 -0.18998 0.04831 13 4XY 0.03339 -0.07338 -0.08496 0.01837 0.08623 14 4XZ 0.10099 0.14824 0.17424 0.11089 0.20220 15 4YZ 0.02202 -0.03328 -0.02884 -0.09137 -0.02990 16 2 C 1S -0.05602 0.00147 -0.03658 0.02156 -0.01406 17 2S -0.71942 -0.05996 -0.54508 0.14567 -0.12226 18 2PX -0.06385 0.06369 -0.03484 0.07051 -0.00256 19 2PY -0.01492 0.02046 -0.01494 0.02119 0.09581 20 2PZ 0.08755 0.10288 0.06337 0.00058 -0.03759 21 3S 2.36946 1.38631 3.02948 -0.58519 0.45473 22 3PX 0.06893 -0.14281 0.02340 0.08790 -0.07119 23 3PY 0.03220 -1.04044 -0.96437 -0.45657 -0.74344 24 3PZ -0.79613 0.09227 -0.02299 0.20404 -0.02642 25 4XX 0.09344 -0.13610 -0.09539 0.03002 0.01168 26 4YY -0.07409 0.01157 -0.06453 -0.09216 0.01318 27 4ZZ -0.07267 0.14080 0.16993 0.09674 -0.03440 28 4XY 0.16160 0.11947 0.11191 0.02558 -0.08322 29 4XZ -0.06433 -0.16394 -0.22868 -0.04361 -0.05368 30 4YZ -0.11105 -0.04830 0.01798 0.06228 -0.16048 31 3 C 1S -0.05602 -0.00147 0.03657 0.02154 -0.01405 32 2S -0.71955 0.05998 0.54493 0.14549 -0.12215 33 2PX -0.06382 -0.06372 0.03482 0.07048 -0.00260 34 2PY 0.01490 0.02049 -0.01489 -0.02118 -0.09576 35 2PZ 0.08756 -0.10289 -0.06336 0.00059 -0.03763 36 3S 2.37057 -1.38636 -3.02905 -0.58458 0.45464 37 3PX 0.06887 0.14265 -0.02322 0.08800 -0.07129 38 3PY -0.03142 -1.04073 -0.96475 0.45658 0.74322 39 3PZ -0.79574 -0.09236 0.02284 0.20410 -0.02669 40 4XX 0.09337 0.13610 0.09543 0.03000 0.01168 41 4YY -0.07406 -0.01158 0.06445 -0.09221 0.01317 42 4ZZ -0.07263 -0.14081 -0.16990 0.09678 -0.03438 43 4XY -0.16168 0.11945 0.11185 -0.02562 0.08319 44 4XZ -0.06439 0.16395 0.22862 -0.04362 -0.05366 45 4YZ 0.11107 -0.04829 0.01797 -0.06228 0.16045 46 4 C 1S -0.00059 -0.02160 -0.02047 0.00959 -0.00547 47 2S 0.04591 -0.48673 -0.38917 0.08343 -0.06789 48 2PX 0.03390 0.00538 -0.01781 0.04112 0.06332 49 2PY 0.00401 -0.02632 -0.00996 0.02509 0.09796 50 2PZ -0.00593 0.11271 0.08269 -0.04931 0.11182 51 3S -0.10069 2.72300 2.46957 -0.22011 0.02490 52 3PX -0.00465 -0.85701 -0.57654 -0.06392 0.08462 53 3PY -0.06264 1.27723 0.54009 -0.09860 -0.34386 54 3PZ 0.21814 -1.93348 -1.67356 0.14668 0.17779 55 4XX 0.01868 -0.01248 -0.10254 0.12541 0.09064 56 4YY 0.03278 -0.00943 -0.01716 0.06435 -0.12718 57 4ZZ -0.05556 0.05242 0.12347 -0.19001 0.04829 58 4XY -0.03336 -0.07335 -0.08487 -0.01838 -0.08625 59 4XZ 0.10105 -0.14826 -0.17415 0.11091 0.20220 60 4YZ -0.02203 -0.03326 -0.02884 0.09138 0.02987 61 5 H 1S -0.06980 -0.32721 -0.15574 0.06283 -0.20916 62 2S -0.06462 -0.66261 -0.41813 -0.04246 -0.09360 63 6 H 1S -0.06992 0.32722 0.15580 0.06287 -0.20913 64 2S -0.06488 0.66262 0.41821 -0.04241 -0.09354 65 7 C 1S 0.04066 -0.00844 0.02736 0.00905 0.01834 66 2S 0.52717 -0.22198 0.21660 -0.04806 0.22462 67 2PX -0.01802 0.09472 -0.05089 0.00757 -0.06147 68 2PY 0.07981 -0.01178 0.09699 0.05755 -0.08124 69 2PZ 0.01403 -0.10762 -0.02669 -0.00418 0.04732 70 3S -2.00386 0.73852 -0.54138 -0.27119 -0.77462 71 3PX -0.05176 -0.04204 0.48861 0.07941 -0.16821 72 3PY -0.96006 -0.15210 -0.97633 -0.43130 -0.08376 73 3PZ -0.23850 0.08460 0.66847 0.34486 -0.28492 74 4XX -0.07815 -0.23521 0.16379 0.13933 0.05903 75 4YY 0.00161 -0.01019 -0.00344 -0.02879 -0.03150 76 4ZZ 0.10228 0.25190 -0.09967 -0.07156 0.01786 77 4XY 0.10244 0.03041 -0.07177 -0.24326 -0.13853 78 4XZ -0.07964 0.00451 -0.10587 -0.15828 -0.14888 79 4YZ -0.10895 0.08452 -0.11828 0.13207 0.05634 80 8 H 1S 0.27275 -0.11771 0.34742 0.22651 0.09206 81 2S 0.37644 0.01291 0.64719 0.30344 0.03804 82 9 C 1S 0.04067 0.00843 -0.02734 0.00906 0.01832 83 2S 0.52735 0.22190 -0.21632 -0.04807 0.22439 84 2PX -0.01808 -0.09470 0.05088 0.00754 -0.06142 85 2PY -0.07980 -0.01179 0.09696 -0.05756 0.08125 86 2PZ 0.01400 0.10761 0.02668 -0.00418 0.04734 87 3S -2.00503 -0.73830 0.54032 -0.27065 -0.77363 88 3PX -0.05204 0.04208 -0.48861 0.07989 -0.16851 89 3PY 0.95992 -0.15218 -0.97576 0.43179 0.08416 90 3PZ -0.23839 -0.08458 -0.66856 0.34533 -0.28504 91 4XX -0.07809 0.23518 -0.16375 0.13943 0.05904 92 4YY 0.00159 0.01017 0.00343 -0.02874 -0.03147 93 4ZZ 0.10221 -0.25186 0.09966 -0.07168 0.01782 94 4XY -0.10244 0.03035 -0.07172 0.24332 0.13855 95 4XZ -0.07969 -0.00447 0.10574 -0.15828 -0.14888 96 4YZ 0.10901 0.08453 -0.11823 -0.13204 -0.05638 97 10 H 1S 0.27286 0.11767 -0.34725 0.22664 0.09199 98 2S 0.37662 -0.01296 -0.64693 0.30369 0.03796 99 11 H 1S -0.29121 -0.08854 0.05401 0.24693 0.06006 100 2S -0.27512 -0.25825 -0.03617 0.25992 0.32691 101 12 H 1S -0.29128 0.08848 -0.05412 0.24697 0.06011 102 2S -0.27528 0.25813 0.03598 0.25998 0.32700 103 13 C 1S 0.02933 0.01379 -0.03129 -0.01082 0.01266 104 2S 0.34058 0.17095 -0.39403 -0.13443 0.14449 105 2PX -0.06273 -0.00322 0.01371 0.00117 0.05947 106 2PY 0.00888 0.01624 0.02863 0.06730 -0.04615 107 2PZ -0.01445 0.08036 0.02480 0.02397 0.07936 108 3S -1.52545 0.04319 2.13554 0.56074 -0.49634 109 3PX -0.34022 0.52591 0.51532 0.03101 -0.18395 110 3PY 0.44500 0.04229 0.31616 -0.34549 0.00061 111 3PZ -0.20577 -0.32616 0.07645 0.02758 -0.27847 112 4XX -0.11334 0.01155 -0.02946 -0.00062 -0.07464 113 4YY 0.00911 0.01787 0.01858 -0.03724 0.19549 114 4ZZ 0.14077 -0.01801 0.00713 0.02356 -0.10998 115 4XY 0.23739 -0.01243 -0.01324 -0.14303 -0.13294 116 4XZ 0.04409 0.03700 0.03744 -0.11664 -0.20802 117 4YZ -0.02300 -0.05950 -0.10131 -0.19883 -0.05958 118 14 H 1S 0.14525 -0.03895 -0.18405 -0.00292 0.05824 119 2S 0.06357 -0.12580 -0.15309 -0.12010 -0.08434 120 15 H 1S 0.06025 0.18494 -0.02865 -0.06296 0.06079 121 2S 0.16024 0.21076 -0.03005 -0.07891 0.02390 122 16 C 1S 0.02933 -0.01378 0.03129 -0.01083 0.01262 123 2S 0.34059 -0.17094 0.39403 -0.13448 0.14396 124 2PX -0.06272 0.00321 -0.01371 0.00119 0.05941 125 2PY -0.00887 0.01628 0.02865 -0.06730 0.04613 126 2PZ -0.01442 -0.08036 -0.02476 0.02397 0.07936 127 3S -1.52509 -0.04325 -2.13552 0.56101 -0.49462 128 3PX -0.34015 -0.52588 -0.51532 0.03102 -0.18365 129 3PY -0.44523 0.04217 0.31613 0.34548 -0.00090 130 3PZ -0.20572 0.32624 -0.07638 0.02768 -0.27854 131 4XX -0.11336 -0.01156 0.02941 -0.00065 -0.07465 132 4YY 0.00914 -0.01785 -0.01855 -0.03728 0.19547 133 4ZZ 0.14076 0.01801 -0.00711 0.02362 -0.10998 134 4XY -0.23736 -0.01249 -0.01329 0.14301 0.13299 135 4XZ 0.04412 -0.03698 -0.03747 -0.11661 -0.20805 136 4YZ 0.02302 -0.05955 -0.10127 0.19884 0.05964 137 17 H 1S 0.14523 0.03896 0.18409 -0.00294 0.05806 138 2S 0.06361 0.12586 0.15305 -0.12012 -0.08451 139 18 H 1S 0.06028 -0.18494 0.02864 -0.06299 0.06067 140 2S 0.16031 -0.21075 0.03007 -0.07895 0.02390 141 19 O 1S 0.00413 -0.00369 0.00932 0.04053 -0.04801 142 2S 0.02567 -0.00660 0.05012 0.59305 -0.58839 143 2PX 0.15426 0.00056 0.04811 0.00244 -0.00415 144 2PY -0.13997 -0.03824 0.00192 -0.14687 0.00915 145 2PZ 0.16756 -0.06128 0.08891 0.04745 0.02381 146 3S -0.08063 0.02856 -0.35060 -1.93794 2.11708 147 3PX -0.89314 0.17054 -0.36404 -0.33577 -0.07057 148 3PY 0.64924 -0.01026 0.26639 0.87762 -0.54098 149 3PZ -0.67186 0.07628 -0.31503 -0.34423 -0.17289 150 4XX 0.03007 0.25986 -0.26315 0.16592 -0.14368 151 4YY -0.05155 -0.08044 0.18191 0.18365 -0.29650 152 4ZZ 0.04476 -0.18961 0.14450 0.09027 0.02487 153 4XY -0.03608 0.10597 -0.01070 -0.15152 -0.00927 154 4XZ -0.02904 -0.04042 -0.00412 0.08152 -0.22998 155 4YZ -0.07754 -0.23889 0.04720 0.04682 -0.02472 156 20 O 1S 0.00412 0.00369 -0.00931 0.04055 -0.04801 157 2S 0.02529 0.00650 -0.04999 0.59327 -0.58843 158 2PX 0.15433 -0.00057 -0.04808 0.00241 -0.00416 159 2PY 0.13989 -0.03828 0.00203 0.14688 -0.00914 160 2PZ 0.16761 0.06126 -0.08884 0.04749 0.02381 161 3S -0.07968 -0.02829 0.35027 -1.93872 2.11721 162 3PX -0.89345 -0.17041 0.36361 -0.33573 -0.07056 163 3PY -0.64900 -0.01009 0.26594 -0.87780 0.54094 164 3PZ -0.67213 -0.07617 0.31468 -0.34429 -0.17289 165 4XX 0.02987 -0.25987 0.26317 0.16585 -0.14370 166 4YY -0.05166 0.08043 -0.18192 0.18380 -0.29652 167 4ZZ 0.04482 0.18956 -0.14442 0.09037 0.02489 168 4XY 0.03611 0.10594 -0.01063 0.15156 0.00930 169 4XZ -0.02912 0.04040 0.00411 0.08158 -0.22998 170 4YZ 0.07751 -0.23887 0.04720 -0.04690 0.02471 171 21 C 1S -0.04643 0.00001 -0.00001 -0.03928 0.02829 172 2S -0.53519 0.00008 -0.00015 -0.51799 0.45826 173 2PX -0.09174 0.00001 -0.00004 -0.11898 0.03047 174 2PY 0.00001 -0.04569 0.14167 -0.00003 0.00000 175 2PZ -0.04880 0.00001 -0.00002 -0.08689 0.00222 176 3S 2.74953 -0.00037 0.00082 2.87766 -1.93180 177 3PX -0.45502 0.00009 -0.00016 -0.75714 0.55804 178 3PY -0.00003 -0.22002 0.48692 -0.00009 -0.00001 179 3PZ 0.07276 -0.00003 0.00008 0.25055 0.35574 180 4XX -0.01595 0.00001 -0.00003 -0.07967 -0.06672 181 4YY 0.11188 -0.00002 0.00005 0.20624 -0.07573 182 4ZZ -0.05340 0.00001 -0.00001 -0.10378 0.13786 183 4XY 0.00001 0.02143 -0.16951 0.00003 0.00002 184 4XZ -0.07368 0.00000 -0.00003 0.02839 -0.16615 185 4YZ 0.00002 0.10866 0.09308 0.00000 -0.00002 186 22 H 1S -0.23822 0.00002 -0.00005 -0.08407 0.08228 187 2S -0.20623 0.00001 -0.00004 -0.06603 0.19710 188 23 H 1S -0.25237 0.00003 -0.00008 -0.26940 0.06817 189 2S -0.34880 0.00006 -0.00013 -0.45996 0.09337 131 132 133 134 135 V V V V V Eigenvalues -- 1.74685 1.75980 1.79217 1.85799 1.87088 1 1 C 1S 0.01711 -0.00411 0.00507 0.01770 0.01322 2 2S 0.11571 -0.13929 0.03855 0.01746 0.13363 3 2PX -0.01691 -0.00715 0.06273 0.04296 -0.03975 4 2PY 0.02516 0.09388 -0.10512 0.10322 -0.00101 5 2PZ 0.05630 0.04235 0.09044 0.05772 -0.08588 6 3S -1.47965 0.04843 -0.30132 -1.31323 -0.41063 7 3PX 0.20217 0.11752 0.17601 0.30587 -0.02981 8 3PY -0.12621 -0.01357 0.40581 0.53372 -0.15329 9 3PZ 0.93737 0.13468 0.47376 0.65207 0.07530 10 4XX -0.06274 -0.10231 0.04181 0.07347 0.26303 11 4YY -0.01050 0.14243 -0.04190 -0.13177 -0.03436 12 4ZZ 0.05553 -0.03611 0.03459 0.02412 -0.16871 13 4XY 0.04588 0.02459 0.16096 -0.02950 -0.04687 14 4XZ -0.01731 0.00698 0.18059 0.11432 -0.19662 15 4YZ 0.00323 0.15732 0.05025 0.03160 -0.03464 16 2 C 1S -0.02759 -0.00160 -0.00857 -0.00400 0.00633 17 2S -0.50691 -0.31135 -0.28813 0.12721 0.07790 18 2PX 0.02873 0.12855 -0.01923 0.03715 -0.05605 19 2PY 0.13565 0.10979 0.10720 -0.05726 -0.05503 20 2PZ 0.13709 0.19055 0.03790 -0.05340 0.03731 21 3S 0.90762 0.57749 0.84829 0.51188 -0.12411 22 3PX 0.59690 -0.21098 -0.13614 -0.30375 0.29133 23 3PY -0.60183 -0.50005 -1.03634 -0.60028 -0.09771 24 3PZ 0.75383 -0.27264 0.06216 0.55126 0.11938 25 4XX -0.08693 -0.01741 0.03355 0.31117 0.15394 26 4YY -0.02218 0.01363 0.03354 -0.12842 -0.11025 27 4ZZ 0.06479 0.02211 -0.02835 -0.18713 0.02745 28 4XY -0.10250 0.19858 0.01987 0.11425 -0.17321 29 4XZ 0.03300 0.10310 -0.05333 -0.12178 -0.16785 30 4YZ -0.04999 0.17125 -0.10776 -0.39387 0.14883 31 3 C 1S 0.02759 -0.00160 -0.00856 0.00400 0.00633 32 2S 0.50688 -0.31142 -0.28789 -0.12708 0.07775 33 2PX -0.02864 0.12853 -0.01925 -0.03715 -0.05608 34 2PY 0.13568 -0.10983 -0.10716 -0.05723 0.05502 35 2PZ -0.13705 0.19057 0.03784 0.05339 0.03730 36 3S -0.90759 0.57719 0.84750 -0.51223 -0.12352 37 3PX -0.59696 -0.21065 -0.13616 0.30370 0.29128 38 3PY -0.60215 0.49998 1.03594 -0.60055 0.09768 39 3PZ -0.75398 -0.27242 0.06184 -0.55122 0.11920 40 4XX 0.08685 -0.01749 0.03355 -0.31116 0.15397 41 4YY 0.02221 0.01365 0.03357 0.12844 -0.11020 42 4ZZ -0.06476 0.02215 -0.02837 0.18709 0.02740 43 4XY -0.10263 -0.19851 -0.01983 0.11428 0.17319 44 4XZ -0.03290 0.10313 -0.05330 0.12171 -0.16791 45 4YZ -0.05010 -0.17130 0.10770 -0.39388 -0.14886 46 4 C 1S -0.01711 -0.00411 0.00506 -0.01770 0.01322 47 2S -0.11575 -0.13933 0.03844 -0.01742 0.13364 48 2PX 0.01686 -0.00717 0.06274 -0.04295 -0.03975 49 2PY 0.02508 -0.09387 0.10513 0.10321 0.00098 50 2PZ -0.05634 0.04238 0.09043 -0.05775 -0.08590 51 3S 1.47978 0.04861 -0.30027 1.31332 -0.41061 52 3PX -0.20221 0.11741 0.17577 -0.30586 -0.02979 53 3PY -0.12600 0.01384 -0.40571 0.53379 0.15338 54 3PZ -0.93746 0.13457 0.47310 -0.65212 0.07526 55 4XX 0.06262 -0.10233 0.04177 -0.07345 0.26304 56 4YY 0.01061 0.14246 -0.04186 0.13176 -0.03436 57 4ZZ -0.05555 -0.03610 0.03459 -0.02412 -0.16869 58 4XY 0.04597 -0.02458 -0.16097 -0.02948 0.04685 59 4XZ 0.01726 0.00694 0.18054 -0.11433 -0.19665 60 4YZ 0.00317 -0.15731 -0.05027 0.03161 0.03462 61 5 H 1S -0.04270 -0.12971 -0.27903 -0.15677 0.20257 62 2S -0.15353 -0.03031 -0.18373 -0.22006 0.02941 63 6 H 1S 0.04276 -0.12965 -0.27898 0.15678 0.20258 64 2S 0.15356 -0.03023 -0.18358 0.22008 0.02946 65 7 C 1S 0.03854 0.00795 0.00717 -0.00382 0.01153 66 2S 0.55599 0.11236 0.08814 0.02304 0.31142 67 2PX -0.15487 -0.00018 0.10881 -0.03036 0.05038 68 2PY 0.04911 -0.05800 -0.01457 0.00054 0.03020 69 2PZ -0.05751 0.03555 -0.01151 -0.02132 0.14152 70 3S -1.88110 -0.21786 0.24309 0.10261 -0.43613 71 3PX 1.14386 -0.09530 0.03595 0.33228 -0.02877 72 3PY 0.39733 0.13683 0.36993 0.07270 -0.07381 73 3PZ 0.78113 -0.28076 -0.07462 0.45498 -0.11350 74 4XX 0.01417 -0.04517 -0.14397 0.00173 -0.14890 75 4YY -0.00745 0.00738 0.06343 -0.00632 0.10865 76 4ZZ 0.01672 0.04902 0.06599 -0.00309 -0.00799 77 4XY 0.03405 0.02103 0.21684 0.02317 0.11786 78 4XZ 0.01696 0.00119 0.15224 0.01280 -0.13630 79 4YZ -0.13595 -0.00436 0.00221 -0.03487 0.18357 80 8 H 1S 0.25697 -0.02472 -0.12277 0.04779 0.19743 81 2S 0.50230 -0.15874 -0.11319 0.14896 -0.00216 82 9 C 1S -0.03854 0.00796 0.00716 0.00382 0.01153 83 2S -0.55602 0.11255 0.08810 -0.02305 0.31147 84 2PX 0.15487 -0.00023 0.10883 0.03034 0.05037 85 2PY 0.04912 0.05800 0.01460 0.00054 -0.03021 86 2PZ 0.05749 0.03555 -0.01147 0.02129 0.14155 87 3S 1.88108 -0.21859 0.24304 -0.10257 -0.43625 88 3PX -1.14386 -0.09511 0.03531 -0.33230 -0.02894 89 3PY 0.39741 -0.13706 -0.37010 0.07275 0.07389 90 3PZ -0.78104 -0.28064 -0.07524 -0.45492 -0.11384 91 4XX -0.01411 -0.04516 -0.14400 -0.00169 -0.14894 92 4YY 0.00742 0.00738 0.06343 0.00627 0.10867 93 4ZZ -0.01674 0.04902 0.06600 0.00311 -0.00802 94 4XY 0.03409 -0.02106 -0.21686 0.02321 -0.11788 95 4XZ -0.01698 0.00119 0.15225 -0.01282 -0.13624 96 4YZ -0.13589 0.00439 -0.00227 -0.03482 -0.18357 97 10 H 1S -0.25696 -0.02466 -0.12289 -0.04781 0.19739 98 2S -0.50232 -0.15865 -0.11349 -0.14893 -0.00224 99 11 H 1S -0.07137 0.01548 0.13120 -0.16112 0.12820 100 2S -0.11404 0.14247 0.29885 -0.17103 0.05970 101 12 H 1S 0.07127 0.01544 0.13123 0.16107 0.12832 102 2S 0.11386 0.14250 0.29891 0.17096 0.05975 103 13 C 1S 0.11687 0.00447 0.00952 0.01410 -0.01520 104 2S 1.49975 0.23589 0.15320 -0.09649 -0.08454 105 2PX 0.18782 -0.05690 0.02582 0.01530 -0.03130 106 2PY -0.04725 0.24758 0.02930 -0.01918 0.01981 107 2PZ 0.03907 -0.05329 0.02554 -0.13114 0.00296 108 3S -4.81143 -0.54514 -0.55401 0.18675 0.43806 109 3PX -0.56788 -0.09769 -0.19423 -0.70978 -0.01564 110 3PY -0.93641 -0.26692 -0.12947 0.18642 -0.18136 111 3PZ -0.05082 -0.07233 -0.26675 1.21688 0.09493 112 4XX -0.06486 0.10232 -0.01109 0.15447 0.13312 113 4YY -0.02968 -0.29912 0.10362 -0.04358 -0.12683 114 4ZZ 0.14972 0.17269 -0.09488 -0.09048 0.02246 115 4XY 0.12608 -0.23923 -0.20368 -0.07302 0.09520 116 4XZ 0.12842 0.01815 -0.20955 0.25929 -0.14059 117 4YZ 0.01821 -0.27388 -0.09723 0.24776 -0.00525 118 14 H 1S 0.40394 0.03238 0.01270 0.32229 -0.07166 119 2S 0.36242 0.01715 -0.01060 0.39735 -0.00900 120 15 H 1S 0.40033 0.02245 0.03414 -0.16971 -0.21888 121 2S 0.15294 0.02422 0.01208 -0.34448 -0.01576 122 16 C 1S -0.11687 0.00451 0.00949 -0.01411 -0.01523 123 2S -1.49980 0.23638 0.15276 0.09641 -0.08488 124 2PX -0.18787 -0.05688 0.02574 -0.01530 -0.03133 125 2PY -0.04731 -0.24755 -0.02932 -0.01916 -0.01985 126 2PZ -0.03913 -0.05328 0.02554 0.13113 0.00296 127 3S 4.81154 -0.54692 -0.55281 -0.18653 0.43933 128 3PX 0.56793 -0.09781 -0.19394 0.70985 -0.01542 129 3PY -0.93645 0.26721 0.12927 0.18639 0.18121 130 3PZ 0.05086 -0.07252 -0.26692 -1.21685 0.09500 131 4XX 0.06487 0.10230 -0.01108 -0.15451 0.13310 132 4YY 0.02950 -0.29918 0.10360 0.04356 -0.12680 133 4ZZ -0.14958 0.17279 -0.09488 0.09054 0.02245 134 4XY 0.12607 0.23913 0.20373 -0.07304 -0.09512 135 4XZ -0.12829 0.01820 -0.20960 -0.25918 -0.14066 136 4YZ 0.01826 0.27385 0.09728 0.24768 0.00531 137 17 H 1S -0.40394 0.03247 0.01255 -0.32232 -0.07176 138 2S -0.36240 0.01724 -0.01076 -0.39736 -0.00910 139 18 H 1S -0.40031 0.02259 0.03406 0.16973 -0.21896 140 2S -0.15294 0.02433 0.01213 0.34450 -0.01582 141 19 O 1S 0.01116 -0.02495 0.02560 0.00807 -0.00433 142 2S 0.20882 -0.36552 0.30809 0.10256 -0.00550 143 2PX -0.00674 0.02731 0.04499 0.00522 0.02900 144 2PY 0.02172 0.02701 0.05006 0.00543 -0.03785 145 2PZ -0.01761 -0.01430 -0.04657 -0.00649 -0.04523 146 3S -0.73843 1.22295 -1.17044 -0.46653 0.14071 147 3PX 0.06994 -0.01712 0.01344 0.09007 -0.00326 148 3PY 0.01188 -0.38223 0.16743 0.03775 -0.01389 149 3PZ 0.10649 0.05579 0.26242 0.08064 0.13633 150 4XX 0.02143 -0.07616 0.07610 0.00470 -0.12406 151 4YY 0.09765 -0.13759 0.23727 0.04824 -0.00355 152 4ZZ 0.01854 -0.03023 -0.11709 0.01203 0.13912 153 4XY 0.04180 0.04064 0.16065 -0.00214 0.08486 154 4XZ 0.01875 -0.11768 0.15195 0.01498 -0.07316 155 4YZ 0.04700 -0.02185 -0.05534 0.01834 -0.08322 156 20 O 1S -0.01115 -0.02495 0.02558 -0.00807 -0.00433 157 2S -0.20874 -0.36550 0.30786 -0.10248 -0.00563 158 2PX 0.00671 0.02729 0.04502 -0.00523 0.02905 159 2PY 0.02175 -0.02701 -0.05007 0.00545 0.03785 160 2PZ 0.01763 -0.01431 -0.04656 0.00651 -0.04521 161 3S 0.73823 1.22292 -1.16964 0.46631 0.14110 162 3PX -0.06994 -0.01708 0.01332 -0.09012 -0.00341 163 3PY 0.01178 0.38227 -0.16730 0.03764 0.01391 164 3PZ -0.10658 0.05583 0.26234 -0.08071 0.13627 165 4XX -0.02140 -0.07616 0.07609 -0.00469 -0.12407 166 4YY -0.09764 -0.13760 0.23714 -0.04822 -0.00361 167 4ZZ -0.01853 -0.03022 -0.11711 -0.01202 0.13912 168 4XY 0.04185 -0.04064 -0.16063 -0.00212 -0.08485 169 4XZ -0.01874 -0.11767 0.15191 -0.01497 -0.07318 170 4YZ 0.04697 0.02183 0.05539 0.01832 0.08323 171 21 C 1S 0.00000 0.01563 -0.03391 0.00000 -0.01130 172 2S 0.00000 0.25376 -0.49521 -0.00002 -0.05518 173 2PX -0.00002 0.02391 0.06423 -0.00002 0.05198 174 2PY 0.04438 0.00000 0.00003 0.01417 0.00000 175 2PZ 0.00000 0.03626 0.02641 0.00000 -0.00651 176 3S 0.00012 -1.19856 1.45554 0.00018 0.12093 177 3PX -0.00004 0.39449 -0.40037 -0.00004 0.05701 178 3PY 0.05366 0.00002 0.00006 0.01807 0.00000 179 3PZ 0.00006 -0.03145 -0.66740 0.00003 -0.36326 180 4XX -0.00003 0.01835 0.27108 -0.00004 0.31727 181 4YY 0.00004 -0.10145 -0.13624 0.00004 -0.36025 182 4ZZ -0.00001 0.06962 -0.12649 0.00000 0.06399 183 4XY 0.02587 -0.00001 -0.00002 0.00476 0.00000 184 4XZ 0.00000 -0.03445 0.14767 -0.00001 -0.01335 185 4YZ -0.01357 -0.00001 0.00001 -0.03401 0.00000 186 22 H 1S 0.00002 0.03153 -0.22489 0.00001 -0.27379 187 2S 0.00001 0.02038 -0.23176 -0.00001 -0.06001 188 23 H 1S -0.00002 0.08492 0.03392 -0.00002 0.02108 189 2S -0.00004 0.15237 0.08417 -0.00003 0.12547 136 137 138 139 140 V V V V V Eigenvalues -- 1.89382 1.89863 1.94417 1.96129 1.96314 1 1 C 1S -0.00166 -0.00993 0.00565 0.00069 -0.00325 2 2S 0.05063 -0.28354 -0.13728 0.03647 -0.01370 3 2PX -0.01321 -0.01649 -0.02075 0.00788 0.03713 4 2PY 0.06282 0.08972 0.09762 -0.19502 0.05756 5 2PZ -0.03492 0.03368 -0.00281 0.02766 0.00992 6 3S -0.19883 0.52815 0.04009 -0.06001 0.21589 7 3PX 0.09102 -0.09356 0.01442 -0.20079 -0.02488 8 3PY -0.13267 -0.10905 -0.09064 0.47234 -0.01599 9 3PZ 0.14781 -0.28822 0.10566 -0.43189 -0.00160 10 4XX -0.04533 -0.21396 0.06217 0.09617 -0.03106 11 4YY 0.00530 0.18713 0.21744 0.04617 0.08747 12 4ZZ 0.05692 -0.05041 -0.26793 -0.16832 -0.06770 13 4XY 0.04516 -0.09929 -0.00854 -0.04609 0.10075 14 4XZ -0.04294 0.11137 -0.00051 -0.01517 0.01825 15 4YZ 0.05730 -0.08710 0.07441 -0.17616 0.17995 16 2 C 1S -0.00689 0.00068 -0.00367 0.03408 0.00100 17 2S -0.12273 -0.05067 -0.03579 0.51719 0.26595 18 2PX 0.02198 0.00840 -0.01679 0.02765 -0.01682 19 2PY 0.07392 -0.02283 -0.07922 -0.13154 -0.09218 20 2PZ -0.01196 -0.03462 0.09702 -0.04062 0.05918 21 3S 0.37298 -0.19384 0.29516 -1.65282 -0.42569 22 3PX -0.07929 -0.02836 0.11700 -0.03670 0.05235 23 3PY -0.10644 0.38723 -0.24223 -0.20757 0.16711 24 3PZ 0.15724 -0.23020 -0.29330 0.07688 -0.09669 25 4XX 0.01870 -0.15280 0.04383 0.08344 -0.01372 26 4YY 0.14063 -0.01455 -0.08330 -0.40750 0.04799 27 4ZZ -0.14435 0.12016 0.10781 0.26812 -0.00737 28 4XY 0.05834 0.00328 -0.18587 -0.09325 -0.06553 29 4XZ 0.02699 0.17923 -0.06283 0.07110 -0.10259 30 4YZ 0.01868 0.02802 0.23077 0.09966 0.08689 31 3 C 1S 0.00689 0.00069 -0.00367 -0.03407 0.00096 32 2S 0.12270 -0.05059 -0.03591 -0.51754 0.26539 33 2PX -0.02198 0.00846 -0.01683 -0.02763 -0.01685 34 2PY 0.07395 0.02279 0.07921 -0.13169 0.09205 35 2PZ 0.01192 -0.03462 0.09700 0.04053 0.05922 36 3S -0.37312 -0.19429 0.29563 1.65310 -0.42385 37 3PX 0.07929 -0.02848 0.11710 0.03651 0.05236 38 3PY -0.10676 -0.38723 0.24233 -0.20732 -0.16731 39 3PZ -0.15735 -0.23007 -0.29333 -0.07676 -0.09678 40 4XX -0.01881 -0.15286 0.04387 -0.08345 -0.01378 41 4YY -0.14067 -0.01449 -0.08328 0.40745 0.04840 42 4ZZ 0.14446 0.12015 0.10779 -0.26810 -0.00767 43 4XY 0.05834 -0.00333 0.18593 -0.09333 0.06545 44 4XZ -0.02688 0.17931 -0.06293 -0.07089 -0.10270 45 4YZ 0.01866 -0.02808 -0.23078 0.09982 -0.08676 46 4 C 1S 0.00165 -0.00993 0.00565 -0.00069 -0.00325 47 2S -0.05082 -0.28349 -0.13732 -0.03651 -0.01375 48 2PX 0.01320 -0.01651 -0.02076 -0.00794 0.03711 49 2PY 0.06275 -0.08971 -0.09764 -0.19496 -0.05778 50 2PZ 0.03493 0.03366 -0.00281 -0.02767 0.00989 51 3S 0.19913 0.52812 0.04006 0.05989 0.21594 52 3PX -0.09111 -0.09352 0.01448 0.20086 -0.02466 53 3PY -0.13253 0.10904 0.09071 0.47224 0.01650 54 3PZ -0.14803 -0.28821 0.10570 0.43184 -0.00111 55 4XX 0.04518 -0.21398 0.06216 -0.09625 -0.03117 56 4YY -0.00517 0.18713 0.21743 -0.04621 0.08743 57 4ZZ -0.05696 -0.05040 -0.26791 0.16843 -0.06753 58 4XY 0.04522 0.09931 0.00859 -0.04594 -0.10077 59 4XZ 0.04299 0.11138 -0.00055 0.01518 0.01825 60 4YZ 0.05739 0.08709 -0.07445 -0.17589 -0.18014 61 5 H 1S -0.04345 0.07890 0.02858 0.20801 -0.13275 62 2S 0.01306 0.02464 -0.03724 0.00007 0.01459 63 6 H 1S 0.04355 0.07889 0.02856 -0.20785 -0.13297 64 2S -0.01303 0.02463 -0.03723 -0.00009 0.01458 65 7 C 1S -0.00194 0.00906 -0.00042 -0.01891 -0.00037 66 2S -0.06792 -0.02297 0.08865 -0.27985 0.05721 67 2PX 0.02197 0.09236 -0.06295 0.10904 -0.04391 68 2PY 0.21515 -0.01395 0.01757 -0.00041 -0.14007 69 2PZ -0.00025 0.11521 -0.06970 -0.02112 0.00738 70 3S -0.34041 0.08581 -0.25414 0.78359 0.00362 71 3PX 0.11917 -0.01339 -0.01098 -0.28538 0.02423 72 3PY 0.57921 0.03040 0.00622 0.25622 0.18662 73 3PZ -0.38881 0.08141 -0.28882 0.08721 0.06545 74 4XX -0.01528 0.02772 -0.10350 0.01004 0.03502 75 4YY -0.05891 0.03362 0.07671 0.02806 -0.23776 76 4ZZ 0.08199 -0.03762 -0.01134 0.00522 0.24224 77 4XY -0.24172 0.14034 -0.06234 -0.11358 0.13573 78 4XZ 0.11523 -0.08103 0.17369 -0.03558 0.04645 79 4YZ -0.10709 0.32058 -0.29392 0.03464 0.11959 80 8 H 1S -0.30624 0.28884 -0.29183 -0.17524 0.05296 81 2S -0.18570 -0.11159 0.03186 -0.08581 -0.04356 82 9 C 1S 0.00194 0.00904 -0.00041 0.01890 -0.00035 83 2S 0.06781 -0.02328 0.08887 0.27963 0.05749 84 2PX -0.02191 0.09243 -0.06299 -0.10901 -0.04405 85 2PY 0.21511 0.01379 -0.01760 -0.00057 0.14008 86 2PZ 0.00035 0.11518 -0.06967 0.02111 0.00742 87 3S 0.34057 0.08664 -0.25516 -0.78337 0.00288 88 3PX -0.11915 -0.01319 -0.01126 0.28539 0.02454 89 3PY 0.57924 -0.03061 -0.00655 0.25641 -0.18623 90 3PZ 0.38896 0.08147 -0.28934 -0.08714 0.06536 91 4XX 0.01529 0.02774 -0.10354 -0.01004 0.03502 92 4YY 0.05899 0.03362 0.07665 -0.02779 -0.23780 93 4ZZ -0.08208 -0.03759 -0.01131 -0.00553 0.24220 94 4XY -0.24182 -0.14010 0.06229 -0.11344 -0.13588 95 4XZ -0.11529 -0.08098 0.17376 0.03555 0.04650 96 4YZ -0.10731 -0.32051 0.29395 0.03465 -0.11958 97 10 H 1S 0.30647 0.28860 -0.29190 0.17528 0.05319 98 2S 0.18564 -0.11168 0.03174 0.08584 -0.04346 99 11 H 1S 0.13165 -0.03210 0.14778 -0.55425 -0.00224 100 2S -0.04589 -0.15007 0.05674 -0.11561 -0.02102 101 12 H 1S -0.13166 -0.03210 0.14782 0.55429 -0.00166 102 2S 0.04576 -0.15013 0.05675 0.11567 -0.02091 103 13 C 1S -0.00281 0.02387 0.02060 -0.00050 -0.00896 104 2S 0.04886 -0.16075 -0.09697 0.02453 -0.04212 105 2PX 0.04456 -0.03750 -0.00142 -0.02433 -0.00021 106 2PY 0.02897 -0.10550 -0.08809 -0.11233 -0.03863 107 2PZ 0.01590 0.00916 0.00751 0.02549 0.02971 108 3S 0.04144 -0.15509 -0.25151 -0.14469 0.21384 109 3PX -0.31795 0.04845 -0.27362 0.24394 -0.00495 110 3PY -0.04620 0.28952 0.12863 0.58860 0.00640 111 3PZ 0.16334 0.12679 0.10529 -0.25038 0.03811 112 4XX 0.01809 -0.18400 -0.13971 -0.01136 0.01534 113 4YY 0.02126 0.29138 0.29815 -0.02046 0.00654 114 4ZZ -0.04935 -0.09704 -0.13189 0.05059 -0.02361 115 4XY -0.13275 0.06364 0.10156 0.23515 0.08974 116 4XZ -0.07597 0.17957 -0.04134 0.11259 -0.11840 117 4YZ -0.00150 -0.14288 -0.21562 0.17689 0.00953 118 14 H 1S 0.06507 0.23213 0.24541 -0.08355 -0.03535 119 2S 0.02735 0.02897 0.01326 0.05767 -0.00047 120 15 H 1S -0.07065 0.14641 -0.02368 0.07554 -0.11034 121 2S -0.11788 0.00951 -0.08308 0.23745 0.00284 122 16 C 1S 0.00283 0.02388 0.02059 0.00051 -0.00896 123 2S -0.04902 -0.16056 -0.09717 -0.02450 -0.04218 124 2PX -0.04458 -0.03746 -0.00145 0.02431 -0.00019 125 2PY 0.02907 0.10551 0.08806 -0.11238 0.03850 126 2PZ -0.01589 0.00921 0.00751 -0.02554 0.02968 127 3S -0.04149 -0.15565 -0.25086 0.14440 0.21412 128 3PX 0.31798 0.04823 -0.27337 -0.24380 -0.00520 129 3PY -0.04643 -0.28946 -0.12871 0.58860 -0.00579 130 3PZ -0.16322 0.12662 0.10531 0.25034 0.03843 131 4XX -0.01823 -0.18399 -0.13973 0.01132 0.01534 132 4YY -0.02101 0.29138 0.29814 0.02044 0.00657 133 4ZZ 0.04925 -0.09706 -0.13186 -0.05053 -0.02366 134 4XY -0.13283 -0.06359 -0.10149 0.23534 -0.08947 135 4XZ 0.07611 0.17950 -0.04130 -0.11237 -0.11851 136 4YZ -0.00142 0.14286 0.21571 0.17693 -0.00933 137 17 H 1S -0.06489 0.23215 0.24536 0.08360 -0.03525 138 2S -0.02731 0.02896 0.01320 -0.05768 -0.00053 139 18 H 1S 0.07075 0.14641 -0.02368 -0.07533 -0.11043 140 2S 0.11787 0.00952 -0.08306 -0.23743 0.00257 141 19 O 1S 0.01319 0.00775 -0.01628 0.01392 0.01130 142 2S -0.01159 0.00647 -0.19171 -0.01400 -0.00654 143 2PX 0.03047 0.01867 0.01148 -0.07722 0.05614 144 2PY 0.18862 0.00382 0.01988 0.12012 0.02890 145 2PZ -0.06691 0.03449 -0.05043 -0.06757 0.19148 146 3S -0.17803 -0.12009 0.70854 -0.23243 -0.20604 147 3PX -0.12951 0.18145 -0.17111 0.19973 0.04795 148 3PY -0.25001 -0.00799 -0.20193 -0.15544 0.02109 149 3PZ 0.13389 0.05655 0.06266 0.13215 -0.42177 150 4XX -0.14420 -0.04578 -0.00558 -0.04866 0.08442 151 4YY 0.43050 0.00313 -0.05023 0.20200 -0.01638 152 4ZZ -0.21870 0.07886 -0.07606 -0.09318 -0.04052 153 4XY 0.32686 0.04771 0.00947 0.02965 -0.05387 154 4XZ -0.18694 -0.00867 -0.01109 -0.04236 -0.07507 155 4YZ 0.00785 0.00904 -0.06369 -0.00118 0.37979 156 20 O 1S -0.01318 0.00777 -0.01629 -0.01393 0.01128 157 2S 0.01158 0.00661 -0.19186 0.01393 -0.00651 158 2PX -0.03047 0.01866 0.01152 0.07716 0.05626 159 2PY 0.18861 -0.00396 -0.01989 0.12012 -0.02873 160 2PZ 0.06693 0.03442 -0.05041 0.06739 0.19158 161 3S 0.17799 -0.12078 0.70917 0.23274 -0.20573 162 3PX 0.12969 0.18153 -0.17130 -0.19971 0.04769 163 3PY -0.24999 0.00810 0.20204 -0.15536 -0.02130 164 3PZ -0.13381 0.05673 0.06257 -0.13170 -0.42196 165 4XX 0.14414 -0.04585 -0.00565 0.04858 0.08449 166 4YY -0.43051 0.00354 -0.05028 -0.20201 -0.01664 167 4ZZ 0.21879 0.07867 -0.07604 0.09321 -0.04042 168 4XY 0.32682 -0.04797 -0.00951 0.02963 0.05391 169 4XZ 0.18697 -0.00880 -0.01112 0.04246 -0.07501 170 4YZ 0.00784 -0.00905 0.06369 -0.00081 -0.37979 171 21 C 1S 0.00000 -0.00267 0.01001 0.00001 -0.01279 172 2S 0.00004 0.03852 0.06310 0.00005 -0.03925 173 2PX 0.00002 0.02463 0.01166 0.00004 -0.06460 174 2PY 0.09362 -0.00004 0.00000 -0.08853 -0.00007 175 2PZ 0.00000 0.01390 0.01096 -0.00005 0.09069 176 3S -0.00019 -0.16672 -0.44803 -0.00038 0.36489 177 3PX 0.00002 -0.06088 0.28229 0.00021 -0.37978 178 3PY 0.20595 -0.00008 0.00000 0.06794 0.00006 179 3PZ -0.00006 -0.11085 -0.10859 -0.00043 0.89923 180 4XX 0.00010 0.25385 -0.15198 0.00009 -0.17962 181 4YY -0.00009 -0.26751 0.14211 0.00007 -0.08465 182 4ZZ -0.00001 0.01542 -0.00103 -0.00018 0.29425 183 4XY -0.06659 0.00003 -0.00002 -0.18832 -0.00016 184 4XZ 0.00002 0.10389 -0.10410 -0.00013 0.29803 185 4YZ -0.03552 -0.00001 0.00002 -0.06413 -0.00008 186 22 H 1S -0.00003 -0.06176 0.01102 -0.00015 0.37902 187 2S 0.00002 0.03686 -0.07687 -0.00008 0.20253 188 23 H 1S 0.00003 -0.00862 0.10204 0.00031 -0.54677 189 2S 0.00005 0.08908 0.07110 0.00014 -0.25226 141 142 143 144 145 V V V V V Eigenvalues -- 1.98887 2.01317 2.01546 2.02323 2.05927 1 1 C 1S -0.00521 -0.00916 0.01019 0.01046 0.00452 2 2S -0.16808 -0.05670 0.45320 0.05707 0.13663 3 2PX 0.02964 -0.00720 -0.03154 -0.05743 -0.02365 4 2PY -0.01963 0.04973 -0.08757 -0.13750 -0.01508 5 2PZ 0.06789 0.00340 -0.12951 -0.01364 -0.02537 6 3S 0.57500 0.51482 -1.60990 -0.49843 0.02023 7 3PX -0.16715 0.06196 0.23847 0.05953 0.04220 8 3PY -0.11727 0.02202 0.72173 0.12735 0.02162 9 3PZ -0.43402 -0.10778 0.72368 0.11088 0.06494 10 4XX 0.01747 -0.04525 0.01139 0.14839 0.13751 11 4YY -0.03043 0.03405 0.09948 -0.15872 -0.07022 12 4ZZ -0.00103 0.00294 -0.12508 0.04462 -0.03688 13 4XY -0.07737 0.07136 0.07096 -0.17778 0.00414 14 4XZ 0.00844 0.01109 -0.03005 -0.10595 0.00928 15 4YZ -0.00842 0.22122 -0.09708 -0.31545 0.15626 16 2 C 1S 0.00060 0.01473 0.00637 0.00007 0.00459 17 2S 0.18435 0.45925 -0.19274 -0.51424 0.22258 18 2PX -0.04825 0.06349 0.13161 -0.00118 0.08236 19 2PY -0.06256 -0.08375 0.04442 0.17147 -0.04165 20 2PZ -0.07032 0.05218 0.12477 -0.05517 0.09134 21 3S -0.44574 -1.02152 0.65347 0.77375 -0.39378 22 3PX 0.18197 -0.21231 -0.51839 -0.00023 -0.05728 23 3PY 0.10505 0.39045 -0.61731 -0.63561 0.20509 24 3PZ -0.04640 0.00683 -0.13078 0.17970 -0.02611 25 4XX -0.04965 0.01158 0.16398 0.04134 -0.02349 26 4YY -0.07473 0.08657 -0.13770 -0.07792 0.10048 27 4ZZ 0.09549 -0.10929 -0.00871 0.04599 -0.08266 28 4XY -0.17713 0.05841 0.26656 -0.04111 -0.03985 29 4XZ -0.08100 0.05870 0.16300 0.13503 0.05209 30 4YZ -0.01985 0.03156 0.12954 -0.06082 0.09216 31 3 C 1S -0.00060 0.01474 -0.00631 0.00007 0.00460 32 2S -0.18425 0.45867 0.19368 -0.51452 0.22289 33 2PX 0.04824 0.06395 -0.13136 -0.00104 0.08245 34 2PY -0.06252 0.08358 0.04449 -0.17153 0.04160 35 2PZ 0.07034 0.05256 -0.12464 -0.05501 0.09131 36 3S 0.44566 -1.01949 -0.65617 0.77473 -0.39497 37 3PX -0.18195 -0.21406 0.51755 -0.00078 -0.05754 38 3PY 0.10504 -0.38859 -0.61803 0.63643 -0.20548 39 3PZ 0.04635 0.00652 0.13099 0.17950 -0.02587 40 4XX 0.04962 0.01200 -0.16385 0.04157 -0.02366 41 4YY 0.07476 0.08622 0.13787 -0.07811 0.10059 42 4ZZ -0.09549 -0.10934 0.00837 0.04597 -0.08268 43 4XY -0.17711 -0.05931 0.26641 0.04077 0.03974 44 4XZ 0.08097 0.05927 -0.16261 0.13523 0.05226 45 4YZ -0.01990 -0.03184 0.12955 0.06063 -0.09195 46 4 C 1S 0.00521 -0.00912 -0.01021 0.01047 0.00452 47 2S 0.16803 -0.05535 -0.45321 0.05764 0.13644 48 2PX -0.02964 -0.00730 0.03144 -0.05746 -0.02363 49 2PY -0.01967 -0.04950 -0.08755 0.13762 0.01504 50 2PZ -0.06788 0.00304 0.12947 -0.01380 -0.02528 51 3S -0.57491 0.50983 1.61103 -0.50047 0.02096 52 3PX 0.16714 0.06273 -0.23814 0.05982 0.04215 53 3PY -0.11726 -0.02425 0.72149 -0.12825 -0.02152 54 3PZ 0.43401 -0.10543 -0.72390 0.11181 0.06468 55 4XX -0.01751 -0.04524 -0.01134 0.14845 0.13746 56 4YY 0.03051 0.03433 -0.09962 -0.15863 -0.07029 57 4ZZ 0.00098 0.00259 0.12517 0.04446 -0.03679 58 4XY -0.07740 -0.07159 0.07094 0.17765 -0.00421 59 4XZ -0.00842 0.01106 0.02996 -0.10597 0.00943 60 4YZ -0.00850 -0.22091 -0.09743 0.31558 -0.15625 61 5 H 1S 0.04978 -0.17223 0.03557 0.27111 -0.08779 62 2S 0.11066 -0.01354 -0.22758 -0.09415 0.00318 63 6 H 1S -0.04984 -0.17219 -0.03581 0.27116 -0.08790 64 2S -0.11065 -0.01427 0.22743 -0.09443 0.00321 65 7 C 1S 0.00013 -0.00264 0.00344 0.00580 0.00038 66 2S -0.11753 0.10970 -0.20776 0.31600 0.13593 67 2PX -0.05790 0.21836 -0.00417 0.01604 -0.01611 68 2PY 0.07311 0.00682 0.01013 -0.11364 -0.21796 69 2PZ -0.01379 0.05434 -0.08229 0.00515 -0.01433 70 3S -0.27020 0.47758 0.86055 -0.16298 0.05121 71 3PX -0.32172 -0.42603 0.55241 -0.05387 0.10770 72 3PY 0.12668 0.40125 -0.39850 0.35892 0.23080 73 3PZ -0.56351 -0.14384 0.93269 -0.26897 0.14176 74 4XX 0.09354 -0.12272 0.06492 -0.10447 0.35823 75 4YY -0.08763 0.03070 -0.03731 -0.12134 -0.43304 76 4ZZ -0.06312 0.13781 0.03987 0.21587 0.13674 77 4XY -0.06777 -0.09585 0.02824 -0.01445 0.02739 78 4XZ 0.14715 -0.36571 -0.15875 0.07689 0.04086 79 4YZ -0.03976 -0.18793 -0.08444 -0.15017 0.06885 80 8 H 1S -0.15496 -0.25997 0.15153 -0.24647 0.08948 81 2S -0.16014 -0.21275 0.29996 -0.08160 -0.01851 82 9 C 1S -0.00013 -0.00262 -0.00344 0.00581 0.00036 83 2S 0.11752 0.10884 0.20841 0.31592 0.13536 84 2PX 0.05788 0.21834 0.00489 0.01601 -0.01603 85 2PY 0.07312 -0.00687 0.01029 0.11362 0.21798 86 2PZ 0.01379 0.05402 0.08247 0.00509 -0.01439 87 3S 0.27021 0.48108 -0.85904 -0.16262 0.05366 88 3PX 0.32173 -0.42398 -0.55381 -0.05332 0.10791 89 3PY 0.12663 -0.39960 -0.40022 -0.35859 -0.23003 90 3PZ 0.56351 -0.14028 -0.93334 -0.26802 0.14280 91 4XX -0.09355 -0.12243 -0.06535 -0.10443 0.35836 92 4YY 0.08763 0.03054 0.03718 -0.12141 -0.43304 93 4ZZ 0.06314 0.13794 -0.03915 0.21597 0.13671 94 4XY -0.06779 0.09580 0.02854 0.01437 -0.02728 95 4XZ -0.14712 -0.36627 0.15764 0.07667 0.04068 96 4YZ -0.03974 0.18818 -0.08375 0.15025 -0.06893 97 10 H 1S 0.15495 -0.25937 -0.15257 -0.24626 0.08957 98 2S 0.16014 -0.21160 -0.30076 -0.08127 -0.01829 99 11 H 1S -0.10073 -0.03011 -0.15741 0.11904 -0.04987 100 2S 0.03327 -0.01634 -0.14285 0.11906 -0.03532 101 12 H 1S 0.10075 -0.03052 0.15742 0.11885 -0.04979 102 2S -0.03327 -0.01680 0.14290 0.11888 -0.03539 103 13 C 1S -0.00109 0.00142 -0.01904 0.01319 -0.00752 104 2S -0.28246 -0.11419 0.29310 -0.03669 -0.18255 105 2PX -0.10853 0.05560 0.18739 -0.06105 -0.01915 106 2PY -0.01491 -0.06363 -0.02681 0.03847 -0.05954 107 2PZ -0.04212 -0.01779 0.10356 -0.02975 -0.00698 108 3S 0.41154 0.30547 0.33065 -0.27595 0.28782 109 3PX 0.47174 0.10218 -0.56338 -0.00243 0.15076 110 3PY 0.23154 0.07750 0.01844 -0.06369 0.08679 111 3PZ -0.19390 0.08496 0.35645 -0.03679 0.13938 112 4XX 0.00104 -0.11612 0.02629 0.07230 0.02105 113 4YY -0.04596 0.12603 0.08954 0.02612 0.04527 114 4ZZ 0.07367 -0.01261 -0.14672 -0.06927 -0.07491 115 4XY 0.10746 -0.04958 -0.12044 -0.09314 -0.00912 116 4XZ 0.13501 0.10836 -0.22163 0.12219 0.09128 117 4YZ -0.04301 0.10010 0.22056 -0.13418 -0.02456 118 14 H 1S -0.07769 -0.02742 0.01524 0.12868 0.04162 119 2S -0.10552 -0.02584 0.16143 -0.00545 0.01916 120 15 H 1S 0.07551 0.12405 -0.18198 0.04297 0.00665 121 2S 0.14406 -0.06753 -0.17568 0.03256 0.00144 122 16 C 1S 0.00109 0.00137 0.01905 0.01317 -0.00751 123 2S 0.28247 -0.11316 -0.29360 -0.03635 -0.18238 124 2PX 0.10855 0.05620 -0.18730 -0.06082 -0.01915 125 2PY -0.01491 0.06371 -0.02661 -0.03843 0.05956 126 2PZ 0.04212 -0.01748 -0.10365 -0.02962 -0.00700 127 3S -0.41154 0.30603 -0.32985 -0.27540 0.28685 128 3PX -0.47175 0.10021 0.56379 -0.00307 0.15041 129 3PY 0.23155 -0.07736 0.01819 0.06364 -0.08661 130 3PZ 0.19391 0.08618 -0.35613 -0.03635 0.13938 131 4XX -0.00108 -0.11602 -0.02653 0.07235 0.02105 132 4YY 0.04599 0.12629 -0.08912 0.02621 0.04523 133 4ZZ -0.07366 -0.01307 0.14656 -0.06945 -0.07487 134 4XY 0.10746 0.04994 -0.12018 0.09328 0.00903 135 4XZ -0.13507 0.10766 0.22225 0.12192 0.09120 136 4YZ -0.04299 -0.10076 0.22036 0.13389 0.02458 137 17 H 1S 0.07767 -0.02730 -0.01514 0.12868 0.04168 138 2S 0.10552 -0.02528 -0.16149 -0.00524 0.01924 139 18 H 1S -0.07551 0.12346 0.18244 0.04275 0.00661 140 2S -0.14407 -0.06812 0.17551 0.03234 0.00144 141 19 O 1S -0.02357 -0.00460 0.00009 -0.00235 0.02093 142 2S 0.04074 0.48945 0.33278 0.22957 0.15436 143 2PX 0.22160 -0.13716 0.07808 0.06069 0.18406 144 2PY -0.16823 -0.09204 -0.17449 -0.04737 -0.01812 145 2PZ 0.10049 -0.13858 -0.00960 0.03952 0.00365 146 3S 0.44232 -0.92007 -0.90287 -0.41907 -0.64774 147 3PX -0.39430 0.09943 0.04973 -0.16841 -0.32958 148 3PY 0.06754 0.19130 0.30034 0.08266 0.22341 149 3PZ -0.17561 0.18674 0.09294 -0.13881 0.14592 150 4XX -0.02039 0.00875 0.06582 0.02139 -0.03532 151 4YY -0.08983 0.17729 -0.00804 0.08606 0.05411 152 4ZZ 0.07288 -0.00102 0.09459 -0.03893 0.08667 153 4XY 0.25573 0.04640 0.05307 0.07990 0.16891 154 4XZ -0.08358 -0.17481 -0.04025 -0.09872 0.10854 155 4YZ 0.06869 0.01624 0.04350 0.16712 -0.14128 156 20 O 1S 0.02357 -0.00459 -0.00010 -0.00235 0.02093 157 2S -0.04076 0.49068 -0.33093 0.22988 0.15474 158 2PX -0.22158 -0.13693 -0.07841 0.06077 0.18400 159 2PY -0.16822 0.09264 -0.17415 0.04757 0.01821 160 2PZ -0.10049 -0.13858 0.00922 0.03951 0.00367 161 3S -0.44226 -0.92353 0.89925 -0.41984 -0.64891 162 3PX 0.39430 0.09974 -0.04961 -0.16841 -0.32922 163 3PY 0.06756 -0.19239 0.29958 -0.08295 -0.22369 164 3PZ 0.17561 0.18701 -0.09251 -0.13874 0.14593 165 4XX 0.02040 0.00898 -0.06577 0.02145 -0.03527 166 4YY 0.08981 0.17730 0.00870 0.08603 0.05417 167 4ZZ -0.07288 -0.00069 -0.09462 -0.03882 0.08672 168 4XY 0.25572 -0.04655 0.05284 -0.07992 -0.16888 169 4XZ 0.08360 -0.17487 0.03959 -0.09879 0.10856 170 4YZ 0.06868 -0.01645 0.04322 -0.16715 0.14117 171 21 C 1S 0.00000 -0.03842 -0.00008 -0.03339 -0.02133 172 2S 0.00002 -0.27266 -0.00054 -0.17242 0.06535 173 2PX 0.00000 -0.05846 -0.00013 -0.05634 -0.11811 174 2PY 0.28700 -0.00031 0.18106 -0.00009 -0.00004 175 2PZ 0.00002 0.04164 0.00008 0.00961 -0.13651 176 3S -0.00004 1.26465 0.00271 1.06676 0.80277 177 3PX 0.00002 -0.21515 -0.00046 -0.16382 0.28765 178 3PY -0.17169 0.00016 -0.08601 0.00004 0.00004 179 3PZ 0.00001 -0.43179 -0.00053 0.27398 -0.56980 180 4XX -0.00001 0.11767 0.00012 -0.10932 0.06182 181 4YY -0.00002 -0.22024 -0.00047 -0.20058 0.03688 182 4ZZ 0.00002 0.10160 0.00038 0.36452 -0.07720 183 4XY 0.59536 -0.00052 0.32213 -0.00017 -0.00001 184 4XZ 0.00003 0.01929 0.00000 -0.07390 -0.43835 185 4YZ 0.23783 -0.00030 0.14657 -0.00009 -0.00012 186 22 H 1S 0.00002 -0.22438 -0.00043 -0.12357 -0.51858 187 2S -0.00001 -0.19378 -0.00031 0.00282 -0.20151 188 23 H 1S -0.00001 -0.14040 -0.00049 -0.42753 0.21729 189 2S 0.00000 0.04207 -0.00002 -0.14280 0.01803 146 147 148 149 150 V V V V V Eigenvalues -- 2.07782 2.09879 2.11356 2.18121 2.18370 1 1 C 1S 0.02663 -0.00199 0.00623 -0.01260 -0.00525 2 2S 0.33942 -0.27256 0.33468 -0.21413 -0.22737 3 2PX -0.00509 0.02688 -0.01679 0.00061 -0.01294 4 2PY -0.08333 0.04658 -0.14017 0.00329 0.03803 5 2PZ -0.04513 0.14361 -0.03902 0.06367 0.04014 6 3S -0.86893 0.87750 -0.15094 0.61091 -0.04070 7 3PX 0.17059 -0.03734 -0.03067 -0.03766 -0.03210 8 3PY 0.02464 -0.07566 0.18902 -0.36621 -0.16386 9 3PZ 0.54183 -0.35516 0.12229 -0.18072 -0.16644 10 4XX 0.23695 -0.08441 0.23580 -0.01527 -0.00671 11 4YY -0.02881 -0.10274 -0.29343 -0.02171 0.03585 12 4ZZ -0.17610 0.13782 0.10164 0.02599 -0.01710 13 4XY -0.00480 0.06097 -0.03391 0.08890 -0.07656 14 4XZ -0.20472 0.23174 0.11744 0.01925 -0.08772 15 4YZ 0.11658 -0.04105 0.09900 -0.01412 -0.15296 16 2 C 1S -0.01120 0.02607 0.00401 -0.00983 -0.00958 17 2S -0.18318 0.37261 -0.02292 -0.02668 -0.20607 18 2PX 0.08807 0.08539 0.05794 -0.05886 -0.05231 19 2PY -0.02336 0.05575 0.03386 -0.01834 0.04104 20 2PZ 0.17739 -0.06346 0.09839 -0.07602 -0.08098 21 3S 0.92093 -1.45967 -0.03001 0.20757 0.36727 22 3PX -0.21559 -0.33225 0.21357 0.09885 0.12279 23 3PY -0.52810 0.37164 0.22146 0.00001 -0.18632 24 3PZ 0.11641 0.31019 -0.10708 0.15520 0.08805 25 4XX 0.35892 -0.22543 -0.07093 -0.01201 -0.09767 26 4YY -0.18758 0.14133 0.13510 0.02314 0.01671 27 4ZZ -0.09858 0.00964 -0.08617 -0.01818 0.09493 28 4XY 0.17910 0.11059 -0.08066 -0.05716 -0.13042 29 4XZ 0.04895 0.24316 0.06881 0.04762 -0.00453 30 4YZ -0.06585 -0.28367 0.07432 -0.05183 0.06145 31 3 C 1S -0.01123 -0.02602 0.00400 0.00984 -0.00957 32 2S -0.18375 -0.37184 -0.02304 0.02682 -0.20619 33 2PX 0.08793 -0.08545 0.05789 0.05893 -0.05225 34 2PY 0.02343 0.05578 -0.03381 -0.01832 -0.04109 35 2PZ 0.17746 0.06319 0.09843 0.07613 -0.08087 36 3S 0.92325 1.45685 -0.02945 -0.20782 0.36761 37 3PX -0.21517 0.33215 0.21376 -0.09895 0.12262 38 3PY 0.52893 0.37058 -0.22150 -0.00014 0.18672 39 3PZ 0.11606 -0.31024 -0.10736 -0.15525 0.08795 40 4XX 0.35928 0.22497 -0.07078 0.01215 -0.09760 41 4YY -0.18784 -0.14106 0.13504 -0.02317 0.01663 42 4ZZ -0.09856 -0.00955 -0.08620 0.01808 0.09495 43 4XY -0.17903 0.11073 0.08076 -0.05732 0.13034 44 4XZ 0.04866 -0.24318 0.06864 -0.04762 -0.00460 45 4YZ 0.06547 -0.28374 -0.07456 -0.05175 -0.06147 46 4 C 1S 0.02663 0.00194 0.00623 0.01261 -0.00523 47 2S 0.33981 0.27188 0.33485 0.21443 -0.22709 48 2PX -0.00513 -0.02688 -0.01679 -0.00060 -0.01295 49 2PY 0.08343 0.04634 0.14021 0.00336 -0.03804 50 2PZ -0.04531 -0.14355 -0.03914 -0.06371 0.04008 51 3S -0.87049 -0.87562 -0.15110 -0.61098 -0.04209 52 3PX 0.17073 0.03715 -0.03074 0.03768 -0.03187 53 3PY -0.02488 -0.07561 -0.18897 -0.36641 0.16322 54 3PZ 0.54242 0.35416 0.12238 0.18095 -0.16591 55 4XX 0.23704 0.08389 0.23590 0.01532 -0.00669 56 4YY -0.02865 0.10296 -0.29334 0.02160 0.03583 57 4ZZ -0.17629 -0.13761 0.10151 -0.02595 -0.01710 58 4XY 0.00482 0.06092 0.03388 0.08882 0.07667 59 4XZ -0.20512 -0.23143 0.11730 -0.01917 -0.08774 60 4YZ -0.11656 -0.04095 -0.09905 -0.01430 0.15294 61 5 H 1S 0.05680 -0.15356 -0.10696 -0.02138 0.17810 62 2S -0.12336 0.05419 -0.00379 0.06338 0.03103 63 6 H 1S 0.05705 0.15338 -0.10685 0.02118 0.17809 64 2S -0.12348 -0.05400 -0.00380 -0.06342 0.03086 65 7 C 1S 0.00575 -0.02896 0.00777 0.02871 0.02946 66 2S 0.00855 -0.76563 -0.02346 0.46082 0.64084 67 2PX -0.09146 0.11851 0.03412 0.15833 0.04731 68 2PY 0.00974 -0.02297 0.03315 0.03127 -0.21270 69 2PZ -0.02823 -0.09460 -0.00278 0.19469 0.08610 70 3S -0.24722 2.89548 -0.16353 -1.89598 -0.66903 71 3PX 0.25293 0.01958 -0.13975 -0.99603 -0.25745 72 3PY -0.14690 -0.70055 -0.10252 1.06102 0.44759 73 3PZ 0.13869 1.03940 -0.05145 -1.16634 -0.54540 74 4XX 0.00963 0.16371 0.00840 -0.06230 0.16230 75 4YY 0.01770 0.00178 0.04622 0.00348 -0.24319 76 4ZZ -0.03183 -0.03684 -0.02889 0.09714 0.08468 77 4XY 0.06288 -0.14650 0.05348 0.18446 0.08416 78 4XZ 0.01763 -0.17505 -0.13928 -0.41977 -0.14902 79 4YZ 0.10734 0.08400 -0.01967 -0.15726 -0.10900 80 8 H 1S 0.16215 0.01979 0.03470 -0.15630 -0.06309 81 2S 0.11924 0.14064 0.01710 -0.49065 -0.22433 82 9 C 1S 0.00579 0.02893 0.00779 -0.02874 0.02943 83 2S 0.00964 0.76556 -0.02293 -0.46148 0.64040 84 2PX -0.09159 -0.11832 0.03406 -0.15840 0.04712 85 2PY -0.00976 -0.02278 -0.03317 0.03106 0.21273 86 2PZ -0.02809 0.09466 -0.00270 -0.19479 0.08591 87 3S -0.25146 -2.89425 -0.16542 1.89662 -0.66726 88 3PX 0.25275 -0.01996 -0.13981 0.99628 -0.25641 89 3PY 0.14573 -0.70122 0.10205 1.06145 -0.44650 90 3PZ 0.13711 -1.03937 -0.05206 1.16697 -0.54421 91 4XX 0.00940 -0.16341 0.00829 0.06210 0.16235 92 4YY 0.01773 -0.00220 0.04620 -0.00320 -0.24322 93 4ZZ -0.03179 0.03702 -0.02882 -0.09723 0.08460 94 4XY -0.06307 -0.14632 -0.05360 0.18451 -0.08398 95 4XZ 0.01780 0.17494 -0.13928 0.41997 -0.14853 96 4YZ -0.10721 0.08402 0.01976 -0.15734 0.10882 97 10 H 1S 0.16208 -0.01999 0.03471 0.15633 -0.06292 98 2S 0.11898 -0.14099 0.01701 0.49093 -0.22380 99 11 H 1S 0.11464 0.05360 -0.14766 0.02686 0.01520 100 2S 0.15978 -0.08835 -0.08752 0.03787 0.01536 101 12 H 1S 0.11447 -0.05365 -0.14766 -0.02687 0.01512 102 2S 0.15985 0.08818 -0.08740 -0.03790 0.01523 103 13 C 1S 0.02151 0.01302 -0.00923 -0.01408 0.00380 104 2S -0.34249 0.04312 -0.06425 -0.29357 0.12595 105 2PX -0.08351 -0.04456 0.00266 -0.05942 0.01199 106 2PY -0.08858 -0.04305 -0.01193 -0.01024 0.03250 107 2PZ -0.11466 -0.02504 0.03432 -0.01129 0.00196 108 3S -0.23213 -0.72763 0.22041 0.72375 -0.16259 109 3PX 0.28084 -0.20106 -0.15609 0.30222 -0.01910 110 3PY 0.19494 -0.09849 0.03556 0.25802 -0.09009 111 3PZ -0.14625 -0.12905 0.42361 0.00498 -0.19046 112 4XX -0.08175 -0.03368 0.28314 0.01377 -0.23826 113 4YY 0.25271 -0.07678 -0.02925 -0.03492 -0.02210 114 4ZZ -0.09739 0.12708 -0.28103 0.05391 0.25418 115 4XY -0.27449 0.19870 0.16393 0.08704 -0.06605 116 4XZ 0.16642 -0.11209 0.19488 0.05874 -0.09799 117 4YZ 0.15360 -0.08848 -0.29411 -0.08352 0.05540 118 14 H 1S -0.03991 -0.01034 0.38506 -0.04799 -0.18765 119 2S -0.01015 0.01247 0.04936 -0.05445 -0.01491 120 15 H 1S 0.31298 -0.06346 -0.25210 -0.03105 0.12825 121 2S 0.07928 0.07992 -0.08661 0.07609 0.01746 122 16 C 1S 0.02148 -0.01306 -0.00923 0.01408 0.00381 123 2S -0.34269 -0.04282 -0.06423 0.29339 0.12625 124 2PX -0.08343 0.04470 0.00269 0.05940 0.01207 125 2PY 0.08854 -0.04311 0.01188 -0.01021 -0.03250 126 2PZ -0.11460 0.02516 0.03432 0.01128 0.00200 127 3S -0.23042 0.72833 0.22058 -0.72357 -0.16298 128 3PX 0.28108 0.20104 -0.15597 -0.30218 -0.01936 129 3PY -0.19535 -0.09830 -0.03554 0.25793 0.09026 130 3PZ -0.14597 0.12912 0.42377 -0.00470 -0.19045 131 4XX -0.08167 0.03359 0.28319 -0.01346 -0.23833 132 4YY 0.25280 0.07652 -0.02920 0.03496 -0.02206 133 4ZZ -0.09758 -0.12684 -0.28115 -0.05425 0.25419 134 4XY 0.27476 0.19849 -0.16376 0.08697 0.06609 135 4XZ 0.16658 0.11191 0.19493 -0.05858 -0.09803 136 4YZ -0.15372 -0.08851 0.29401 -0.08341 -0.05547 137 17 H 1S -0.03992 0.01014 0.38510 0.04827 -0.18764 138 2S -0.01015 -0.01250 0.04941 0.05446 -0.01488 139 18 H 1S 0.31301 0.06330 -0.25204 0.03090 0.12827 140 2S 0.07913 -0.08001 -0.08668 -0.07611 0.01740 141 19 O 1S 0.00551 0.00817 0.00315 -0.02038 0.01569 142 2S -0.23091 0.33263 -0.12521 0.13942 -0.13010 143 2PX 0.02409 -0.08177 -0.09787 -0.11836 -0.04701 144 2PY 0.04984 -0.03865 0.07318 -0.09847 0.11771 145 2PZ 0.01675 0.01074 -0.01534 -0.13590 -0.04564 146 3S 0.32505 -1.10331 0.16894 0.60016 0.03636 147 3PX 0.00443 0.45922 0.08010 -0.11443 -0.23723 148 3PY -0.07781 0.17839 -0.05963 -0.03152 -0.03141 149 3PZ -0.03379 0.04665 -0.07425 0.14761 0.00005 150 4XX 0.09917 0.04722 0.09352 -0.18070 0.18952 151 4YY -0.07655 0.12093 -0.02462 0.04096 -0.01802 152 4ZZ -0.07085 -0.02956 -0.08820 0.13087 -0.15089 153 4XY -0.06347 -0.01700 -0.07982 0.13616 0.01751 154 4XZ -0.01968 0.05397 -0.03822 -0.16286 -0.15453 155 4YZ 0.03514 0.11026 0.03180 -0.27251 0.04309 156 20 O 1S 0.00550 -0.00816 0.00314 0.02036 0.01571 157 2S -0.23137 -0.33190 -0.12535 -0.13937 -0.13030 158 2PX 0.02419 0.08187 -0.09784 0.11840 -0.04687 159 2PY -0.04988 -0.03849 -0.07316 -0.09838 -0.11782 160 2PZ 0.01671 -0.01080 -0.01538 0.13595 -0.04550 161 3S 0.32670 1.10175 0.16955 -0.60000 0.03583 162 3PX 0.00379 -0.45936 0.07983 0.11470 -0.23715 163 3PY 0.07809 0.17801 0.05969 -0.03148 0.03140 164 3PZ -0.03383 -0.04631 -0.07424 -0.14763 -0.00013 165 4XX 0.09912 -0.04747 0.09347 0.18051 0.18970 166 4YY -0.07671 -0.12071 -0.02469 -0.04094 -0.01809 167 4ZZ -0.07082 0.02983 -0.08814 -0.13075 -0.15102 168 4XY 0.06345 -0.01724 0.07981 0.13618 -0.01735 169 4XZ -0.01979 -0.05387 -0.03827 0.16303 -0.15433 170 4YZ -0.03496 0.11041 -0.03170 -0.27245 -0.04337 171 21 C 1S 0.01866 -0.00003 0.00407 0.00002 -0.03080 172 2S 0.03157 0.00006 -0.22078 0.00023 -0.43025 173 2PX 0.05180 -0.00012 0.08212 0.00001 -0.00018 174 2PY 0.00003 0.03415 0.00000 0.05470 0.00003 175 2PZ 0.01729 -0.00006 0.03871 0.00000 0.00803 176 3S -0.51429 0.00078 0.03352 -0.00069 1.07742 177 3PX -0.07719 0.00028 -0.42127 0.00034 -0.65766 178 3PY -0.00006 -0.09438 -0.00003 0.02362 0.00001 179 3PZ 0.25698 -0.00054 0.06384 0.00027 -0.43048 180 4XX -0.00236 0.00001 0.11640 -0.00019 0.36761 181 4YY 0.11652 -0.00017 0.18316 -0.00010 0.27658 182 4ZZ -0.11503 0.00016 -0.30161 0.00029 -0.64638 183 4XY -0.00003 -0.02019 -0.00003 0.21549 0.00012 184 4XZ 0.14212 -0.00033 0.25578 -0.00009 0.20941 185 4YZ 0.00017 0.23799 0.00012 -0.44906 -0.00019 186 22 H 1S 0.22775 -0.00046 0.24609 0.00001 0.05387 187 2S 0.11559 -0.00023 0.09599 0.00005 -0.06360 188 23 H 1S 0.04581 0.00001 0.11324 -0.00014 0.31254 189 2S -0.04621 0.00008 -0.02944 0.00000 -0.02107 151 152 153 154 155 V V V V V Eigenvalues -- 2.23785 2.26189 2.27824 2.27962 2.31628 1 1 C 1S -0.00647 -0.00849 -0.00416 -0.02784 -0.00787 2 2S -0.14704 -0.39021 0.05065 -0.38672 -0.16139 3 2PX -0.02352 0.01845 -0.03647 0.07373 0.01270 4 2PY 0.03847 0.09389 -0.00192 -0.07267 -0.00525 5 2PZ -0.03575 0.09673 -0.04409 0.05657 -0.06059 6 3S 1.50112 0.43112 0.05177 2.98720 1.41735 7 3PX -0.45522 0.09540 -0.01826 -0.60659 0.09599 8 3PY -0.53514 -0.04530 0.07367 -1.03322 -0.66581 9 3PZ -0.43717 -0.26886 0.05344 -1.62217 -0.77872 10 4XX 0.25723 -0.27244 0.05664 -0.14990 -0.08167 11 4YY 0.02032 0.19188 -0.01920 0.07046 0.03727 12 4ZZ -0.20392 0.09440 -0.05003 0.11144 0.12893 13 4XY 0.19430 0.04904 -0.06038 -0.39472 -0.33646 14 4XZ 0.20474 -0.14869 0.11341 0.06680 -0.35743 15 4YZ -0.02500 -0.02054 -0.03430 0.03774 0.18228 16 2 C 1S 0.00555 0.00536 0.00958 0.03402 0.00912 17 2S 0.41113 0.13918 -0.07538 0.39067 0.43283 18 2PX -0.01149 -0.03071 0.00411 0.00371 0.00154 19 2PY -0.10836 0.00049 0.03922 -0.01188 -0.07792 20 2PZ -0.01849 -0.06481 -0.00203 -0.10893 -0.08126 21 3S -1.18011 -0.46902 -0.08081 -2.70808 -1.25961 22 3PX 0.48253 -0.32886 0.09162 0.41745 -0.13402 23 3PY 0.98369 -0.22400 -0.01706 1.54177 0.74972 24 3PZ -0.20239 0.05046 -0.01225 -0.05324 0.20872 25 4XX -0.17415 0.21903 0.03658 -0.36116 -0.08138 26 4YY 0.23225 -0.31163 0.10503 0.07274 0.01463 27 4ZZ -0.10868 0.07257 -0.10208 0.20747 -0.01184 28 4XY -0.24420 0.18399 -0.12500 -0.10269 0.24199 29 4XZ 0.04080 -0.04994 0.06666 -0.00019 -0.11206 30 4YZ 0.18054 -0.17603 0.04738 0.05681 0.06922 31 3 C 1S -0.00554 0.00533 0.00968 -0.03398 -0.00910 32 2S -0.41102 0.13887 -0.07438 -0.39091 -0.43263 33 2PX 0.01151 -0.03073 0.00412 -0.00370 -0.00152 34 2PY -0.10838 -0.00049 -0.03922 -0.01201 -0.07787 35 2PZ 0.01851 -0.06476 -0.00235 0.10895 0.08117 36 3S 1.17971 -0.46698 -0.08841 2.70777 1.25851 37 3PX -0.48244 -0.32913 0.09287 -0.41679 0.13440 38 3PY 0.98359 0.22506 0.01275 1.54155 0.74929 39 3PZ 0.20234 0.05046 -0.01249 0.05313 -0.20884 40 4XX 0.17406 0.21917 0.03550 0.36102 0.08229 41 4YY -0.23216 -0.31163 0.10522 -0.07217 -0.01475 42 4ZZ 0.10867 0.07247 -0.10143 -0.20778 0.01104 43 4XY -0.24425 -0.18417 0.12538 -0.10229 0.24261 44 4XZ -0.04081 -0.04989 0.06673 0.00036 0.11265 45 4YZ 0.18051 0.17606 -0.04753 0.05651 0.06951 46 4 C 1S 0.00647 -0.00847 -0.00424 0.02783 0.00784 47 2S 0.14715 -0.39002 0.04949 0.38715 0.16094 48 2PX 0.02352 0.01840 -0.03625 -0.07386 -0.01284 49 2PY 0.03850 -0.09392 0.00214 -0.07258 -0.00557 50 2PZ 0.03571 0.09671 -0.04386 -0.05679 0.06064 51 3S -1.50096 0.42936 0.06031 -2.98716 -1.41642 52 3PX 0.45519 0.09578 -0.02015 0.60638 -0.09639 53 3PY -0.53531 0.04479 -0.07075 -1.03360 -0.66566 54 3PZ 0.43714 -0.26791 0.04876 1.62240 0.77834 55 4XX -0.25721 -0.27238 0.05623 0.15012 0.08148 56 4YY -0.02044 0.19187 -0.01902 -0.07063 -0.03669 57 4ZZ 0.20401 0.09434 -0.04973 -0.11153 -0.12945 58 4XY 0.19430 -0.04920 0.06144 -0.39456 -0.33609 59 4XZ -0.20472 -0.14877 0.11375 -0.06639 0.35818 60 4YZ -0.02502 0.02057 0.03424 0.03782 0.18225 61 5 H 1S -0.02377 -0.00352 -0.00530 0.13776 0.13551 62 2S 0.16840 0.03407 -0.05072 0.46573 0.18532 63 6 H 1S 0.02369 -0.00358 -0.00492 -0.13781 -0.13555 64 2S -0.16840 0.03382 -0.04935 -0.46588 -0.18525 65 7 C 1S 0.01493 0.00354 0.01779 -0.01598 -0.00404 66 2S 0.27136 0.31985 0.13403 -0.31306 0.15415 67 2PX 0.02215 0.03456 -0.07133 -0.03348 0.05163 68 2PY 0.03735 -0.14699 -0.10706 -0.01086 -0.00856 69 2PZ 0.05498 0.06930 -0.01737 -0.03512 0.07482 70 3S -0.87020 -0.06771 -0.33924 1.37818 -0.27120 71 3PX -0.17261 -0.29385 -0.21252 0.07783 -0.39887 72 3PY 0.17993 0.40653 0.11636 -0.43343 0.34133 73 3PZ -0.28364 -0.23808 -0.05305 0.47107 -0.22016 74 4XX -0.07181 0.00532 -0.28130 0.07819 -0.09088 75 4YY -0.03120 -0.19691 -0.10316 0.01269 0.01275 76 4ZZ 0.09167 0.16741 0.42954 -0.05124 0.04895 77 4XY -0.17027 -0.08304 -0.13962 0.15363 -0.14710 78 4XZ -0.19335 -0.05482 -0.02401 -0.02646 -0.22284 79 4YZ 0.09581 -0.03716 0.00849 -0.13037 0.07107 80 8 H 1S 0.04527 -0.13399 -0.09967 -0.01125 -0.03292 81 2S -0.06048 -0.12914 0.02300 0.07253 -0.17654 82 9 C 1S -0.01493 0.00356 0.01775 0.01603 0.00403 83 2S -0.27146 0.32008 0.13303 0.31319 -0.15409 84 2PX -0.02215 0.03460 -0.07146 0.03324 -0.05164 85 2PY 0.03734 0.14698 0.10710 -0.01064 -0.00860 86 2PZ -0.05499 0.06934 -0.01749 0.03503 -0.07481 87 3S 0.87036 -0.06890 -0.33492 -1.37901 0.27133 88 3PX 0.17262 -0.29399 -0.21214 -0.07833 0.39902 89 3PY 0.17994 -0.40689 -0.11488 -0.43347 0.34132 90 3PZ 0.28376 -0.23855 -0.05152 -0.47105 0.22016 91 4XX 0.07181 0.00529 -0.28104 -0.07904 0.09107 92 4YY 0.03117 -0.19691 -0.10310 -0.01286 -0.01274 93 4ZZ -0.09162 0.16744 0.42935 0.05243 -0.04923 94 4XY -0.17028 0.08315 0.13909 0.15402 -0.14723 95 4XZ 0.19334 -0.05487 -0.02403 0.02640 0.22284 96 4YZ 0.09581 0.03705 -0.00810 -0.13045 0.07111 97 10 H 1S -0.04527 -0.13397 -0.09967 0.01105 0.03297 98 2S 0.06050 -0.12925 0.02329 -0.07239 0.17649 99 11 H 1S 0.20467 0.25657 -0.03144 0.10111 0.07103 100 2S 0.22803 0.13076 0.00899 0.32820 0.13282 101 12 H 1S -0.20469 0.25655 -0.03116 -0.10140 -0.07088 102 2S -0.22803 0.13055 0.00991 -0.32827 -0.13296 103 13 C 1S 0.02873 0.01046 -0.00129 0.03965 -0.00489 104 2S 0.20232 0.03208 -0.03635 0.26134 0.17704 105 2PX -0.04025 -0.03764 0.00651 -0.06887 -0.02006 106 2PY 0.01780 0.02675 -0.00376 -0.02156 0.08028 107 2PZ -0.05581 0.02807 -0.00767 -0.06290 -0.00304 108 3S -1.56429 -0.13321 0.09824 -2.23692 -0.71270 109 3PX 0.03487 -0.09390 0.07341 -0.37517 -0.17327 110 3PY -0.42485 -0.03986 -0.02235 -0.42896 0.10853 111 3PZ -0.23625 -0.12585 0.01221 -0.52993 0.13387 112 4XX 0.11332 0.39906 -0.11446 0.26678 -0.01939 113 4YY -0.04734 0.01872 -0.00738 -0.08579 0.17121 114 4ZZ -0.08160 -0.38820 0.13395 -0.18288 -0.23226 115 4XY -0.19817 0.12542 -0.07576 -0.24132 0.15648 116 4XZ 0.18565 -0.08548 0.06190 -0.08929 0.19394 117 4YZ 0.20765 -0.03061 0.02756 0.28751 -0.10445 118 14 H 1S 0.06420 0.21031 -0.07500 0.05433 0.27860 119 2S 0.03951 -0.12934 -0.01709 0.00634 0.07741 120 15 H 1S 0.21137 -0.23748 0.09554 0.07656 0.00335 121 2S 0.02523 0.05151 0.00406 0.05056 0.07182 122 16 C 1S -0.02874 0.01043 -0.00117 -0.03967 0.00487 123 2S -0.20237 0.03187 -0.03567 -0.26150 -0.17683 124 2PX 0.04026 -0.03759 0.00632 0.06893 0.02006 125 2PY 0.01782 -0.02677 0.00385 -0.02151 0.08014 126 2PZ 0.05583 0.02812 -0.00786 0.06288 0.00309 127 3S 1.56449 -0.13149 0.09203 2.23745 0.71298 128 3PX -0.03483 -0.09355 0.07237 0.37545 0.17358 129 3PY -0.42486 0.03954 0.02359 -0.42898 0.10863 130 3PZ 0.23633 -0.12536 0.01068 0.53008 -0.13392 131 4XX -0.11330 0.39890 -0.11363 -0.26737 0.01991 132 4YY 0.04734 0.01880 -0.00768 0.08579 -0.17163 133 4ZZ 0.08158 -0.38812 0.13344 0.18349 0.23207 134 4XY -0.19816 -0.12562 0.07655 -0.24101 0.15644 135 4XZ -0.18554 -0.08542 0.06162 0.08961 -0.19385 136 4YZ 0.20774 0.03084 -0.02853 0.28747 -0.10474 137 17 H 1S -0.06412 0.21031 -0.07493 -0.05462 -0.27867 138 2S -0.03952 -0.12933 -0.01707 -0.00633 -0.07748 139 18 H 1S -0.21142 -0.23755 0.09576 -0.07617 -0.00349 140 2S -0.02523 0.05150 0.00417 -0.05060 -0.07160 141 19 O 1S -0.01239 0.00446 -0.00624 0.00402 -0.01623 142 2S 0.03739 -0.00523 -0.18344 0.11843 0.13116 143 2PX -0.06423 -0.03370 -0.06765 -0.03187 -0.09278 144 2PY -0.05315 0.03860 0.05774 0.02391 -0.06828 145 2PZ -0.02210 -0.04165 -0.02273 0.01166 -0.02140 146 3S 0.28075 -0.04665 0.43805 -0.47388 0.11584 147 3PX -0.01123 -0.09501 -0.00142 0.18760 0.12804 148 3PY 0.01964 -0.01270 -0.15683 0.03070 0.01878 149 3PZ -0.11914 0.05791 -0.08994 0.06428 -0.08300 150 4XX 0.02300 -0.11808 -0.39488 -0.04764 -0.02080 151 4YY -0.06196 -0.00239 -0.03045 0.08227 -0.00984 152 4ZZ 0.02281 0.12587 0.36599 -0.01318 0.00318 153 4XY -0.08468 0.00365 -0.07835 0.07071 -0.08443 154 4XZ -0.15849 0.00901 0.30329 0.16374 -0.12832 155 4YZ 0.12164 -0.04264 -0.14712 -0.05292 0.12233 156 20 O 1S 0.01239 0.00446 -0.00622 -0.00404 0.01623 157 2S -0.03735 -0.00530 -0.18313 -0.11897 -0.13105 158 2PX 0.06423 -0.03370 -0.06771 0.03168 0.09280 159 2PY -0.05315 -0.03858 -0.05783 0.02377 -0.06827 160 2PZ 0.02211 -0.04167 -0.02269 -0.01171 0.02141 161 3S -0.28085 -0.04624 0.43657 0.47522 -0.11612 162 3PX 0.01128 -0.09514 -0.00089 -0.18750 -0.12806 163 3PY 0.01962 0.01273 0.15674 0.03118 0.01870 164 3PZ 0.11915 0.05786 -0.08972 -0.06458 0.08302 165 4XX -0.02304 -0.11804 -0.39503 0.04647 0.02107 166 4YY 0.06196 -0.00245 -0.03021 -0.08235 0.00983 167 4ZZ -0.02277 0.12586 0.36597 0.01425 -0.00344 168 4XY -0.08470 -0.00362 0.07809 0.07096 -0.08450 169 4XZ 0.15853 0.00888 0.30381 -0.16277 0.12810 170 4YZ 0.12166 0.04261 0.14727 -0.05247 0.12213 171 21 C 1S 0.00000 -0.02077 0.00187 0.00001 0.00000 172 2S 0.00002 -0.16586 -0.25835 -0.00032 0.00007 173 2PX 0.00000 -0.04635 0.09843 0.00016 -0.00003 174 2PY 0.01197 0.00000 -0.00001 0.00289 0.00333 175 2PZ 0.00000 0.00933 0.03889 0.00006 -0.00002 176 3S -0.00004 0.59085 0.04576 -0.00017 0.00002 177 3PX 0.00004 -0.13824 -0.11304 -0.00009 -0.00002 178 3PY -0.02062 0.00001 0.00003 -0.01962 -0.07510 179 3PZ 0.00001 -0.51410 -0.29813 -0.00033 0.00011 180 4XX -0.00003 0.09878 -0.16256 -0.00029 0.00011 181 4YY -0.00002 0.13451 0.16148 0.00019 -0.00002 182 4ZZ 0.00005 -0.25360 0.02349 0.00013 -0.00009 183 4XY -0.06884 0.00000 -0.00006 0.02985 -0.01253 184 4XZ -0.00002 0.12358 0.41540 0.00059 -0.00018 185 4YZ 0.30613 -0.00005 0.00031 -0.18068 0.26790 186 22 H 1S -0.00001 -0.03531 0.21428 0.00033 -0.00009 187 2S 0.00000 -0.19379 -0.14028 -0.00017 0.00008 188 23 H 1S -0.00001 0.17704 -0.00055 -0.00006 0.00005 189 2S 0.00000 0.09350 0.15844 0.00023 -0.00008 156 157 158 159 160 V V V V V Eigenvalues -- 2.31862 2.37240 2.41459 2.44861 2.45989 1 1 C 1S -0.01386 -0.00046 -0.02120 0.02172 0.01321 2 2S -0.19071 -0.19490 -0.13242 0.14273 0.00294 3 2PX -0.07009 0.00135 0.01409 -0.00982 0.00459 4 2PY 0.14397 -0.04808 -0.14068 0.00510 0.02415 5 2PZ 0.01737 0.09988 0.10351 -0.01278 0.03383 6 3S 0.37963 0.42330 0.31410 -0.75908 -0.57077 7 3PX -0.16647 0.00427 -0.11294 0.10204 0.02947 8 3PY -0.07818 0.10509 -0.32843 -0.11475 -0.19367 9 3PZ -0.14703 -0.45755 -0.21097 0.39495 0.18540 10 4XX -0.03190 -0.06879 -0.25872 0.15981 0.10659 11 4YY 0.23286 -0.08411 0.17462 0.11144 0.09017 12 4ZZ -0.25365 0.11740 0.06489 -0.27120 -0.18649 13 4XY -0.19030 0.00256 0.39761 -0.04988 -0.07071 14 4XZ 0.35966 -0.21531 -0.13243 -0.15071 -0.12158 15 4YZ -0.02029 -0.24317 -0.27182 -0.06908 -0.05070 16 2 C 1S 0.00690 0.00116 -0.04137 -0.04634 -0.04081 17 2S 0.03974 0.08537 -0.23424 -0.11388 -0.13597 18 2PX 0.00236 -0.03653 -0.17539 -0.06179 -0.05383 19 2PY -0.02360 0.01555 0.00074 -0.06368 -0.04921 20 2PZ -0.04301 -0.06767 -0.20423 -0.03155 -0.03703 21 3S -0.34500 -0.97687 1.35264 1.45007 1.20350 22 3PX 0.18424 0.14000 -0.40493 -0.23108 -0.07857 23 3PY 0.20189 0.25266 -0.54510 -0.40221 -0.31098 24 3PZ -0.08035 0.16986 -0.13629 0.04455 0.04134 25 4XX 0.38345 0.01992 -0.22984 -0.20329 -0.10568 26 4YY -0.00952 -0.27807 -0.03626 0.38116 0.18550 27 4ZZ -0.37501 0.17801 0.21980 -0.19993 -0.10040 28 4XY -0.31124 -0.12097 0.19703 0.27600 0.14379 29 4XZ 0.27659 -0.12369 0.06759 0.25998 0.20474 30 4YZ -0.11994 -0.24568 0.02855 -0.03963 -0.02797 31 3 C 1S 0.00691 -0.00116 0.04137 -0.04631 -0.04080 32 2S 0.04047 -0.08538 0.23430 -0.11325 -0.13574 33 2PX 0.00231 0.03656 0.17539 -0.06174 -0.05384 34 2PY 0.02374 0.01555 0.00074 0.06382 0.04926 35 2PZ -0.04324 0.06769 0.20424 -0.03155 -0.03701 36 3S -0.34693 0.97687 -1.35276 1.44850 1.20293 37 3PX 0.18369 -0.13994 0.40487 -0.23095 -0.07855 38 3PY -0.20303 0.25275 -0.54518 0.40125 0.31071 39 3PZ -0.07990 -0.16984 0.13635 0.04454 0.04105 40 4XX 0.38333 -0.01983 0.23001 -0.20328 -0.10571 41 4YY -0.00965 0.27804 0.03619 0.38119 0.18553 42 4ZZ -0.37495 -0.17806 -0.21991 -0.20005 -0.10045 43 4XY 0.31057 -0.12086 0.19706 -0.27594 -0.14385 44 4XZ 0.27639 0.12370 -0.06747 0.25992 0.20473 45 4YZ 0.11984 -0.24566 0.02865 0.03956 0.02794 46 4 C 1S -0.01388 0.00046 0.02120 0.02173 0.01322 47 2S -0.19110 0.19492 0.13234 0.14300 0.00300 48 2PX -0.07008 -0.00137 -0.01412 -0.00983 0.00459 49 2PY -0.14391 -0.04807 -0.14072 -0.00514 -0.02416 50 2PZ 0.01730 -0.09987 -0.10348 -0.01291 0.03380 51 3S 0.38232 -0.42333 -0.31406 -0.75886 -0.57066 52 3PX -0.16617 -0.00425 0.11286 0.10188 0.02943 53 3PY 0.07949 0.10504 -0.32838 0.11467 0.19341 54 3PZ -0.14863 0.45762 0.21093 0.39481 0.18523 55 4XX -0.03214 0.06881 0.25880 0.15991 0.10660 56 4YY 0.23291 0.08413 -0.17461 0.11140 0.09014 57 4ZZ -0.25331 -0.11744 -0.06499 -0.27127 -0.18647 58 4XY 0.19092 0.00258 0.39760 0.04984 0.07071 59 4XZ 0.35880 0.21534 0.13249 -0.15075 -0.12161 60 4YZ 0.01998 -0.24322 -0.27186 0.06911 0.05069 61 5 H 1S -0.00763 0.15586 0.08269 0.16558 0.16413 62 2S 0.03350 -0.02838 0.13021 -0.09793 -0.01904 63 6 H 1S -0.00731 -0.15589 -0.08269 0.16563 0.16412 64 2S 0.03386 0.02835 -0.13019 -0.09791 -0.01903 65 7 C 1S 0.00092 0.00843 0.00473 0.00023 0.01217 66 2S 0.03914 0.36732 -0.19121 -0.20315 0.12943 67 2PX -0.01674 0.01829 -0.02790 0.02980 0.03588 68 2PY 0.00412 0.02382 -0.00947 0.04389 -0.06318 69 2PZ -0.00475 0.08000 -0.06929 -0.02466 0.00170 70 3S -0.05861 -1.19233 0.22174 0.17174 -0.29174 71 3PX 0.05300 -0.19462 0.02665 -0.07252 -0.09002 72 3PY -0.00585 0.59568 -0.14945 -0.01918 0.04001 73 3PZ -0.04677 -0.35978 0.08304 0.10353 -0.26584 74 4XX 0.03412 -0.12223 0.08445 -0.14948 0.21453 75 4YY 0.02144 -0.01837 -0.00077 0.06694 -0.04095 76 4ZZ -0.07690 0.06567 -0.03475 0.15159 -0.17602 77 4XY 0.03672 -0.06416 0.01417 -0.02650 0.02749 78 4XZ -0.00092 -0.09712 0.02490 0.08348 -0.13323 79 4YZ -0.02124 -0.01508 0.01860 0.00585 -0.03221 80 8 H 1S 0.00808 -0.04332 0.02865 -0.08305 0.05795 81 2S -0.01553 -0.13925 0.05029 0.04992 -0.09748 82 9 C 1S 0.00091 -0.00843 -0.00473 0.00022 0.01216 83 2S 0.03954 -0.36730 0.19121 -0.20351 0.12925 84 2PX -0.01662 -0.01830 0.02789 0.02972 0.03586 85 2PY -0.00411 0.02380 -0.00945 -0.04387 0.06323 86 2PZ -0.00459 -0.07999 0.06929 -0.02475 0.00166 87 3S -0.05945 1.19229 -0.22172 0.17314 -0.29080 88 3PX 0.05216 0.19468 -0.02667 -0.07220 -0.08988 89 3PY 0.00507 0.59572 -0.14949 0.01972 -0.03947 90 3PZ -0.04728 0.35986 -0.08306 0.10429 -0.26549 91 4XX 0.03392 0.12223 -0.08445 -0.14937 0.21449 92 4YY 0.02146 0.01838 0.00076 0.06694 -0.04089 93 4ZZ -0.07681 -0.06570 0.03475 0.15155 -0.17601 94 4XY -0.03637 -0.06419 0.01419 0.02645 -0.02738 95 4XZ -0.00140 0.09714 -0.02492 0.08345 -0.13319 96 4YZ 0.02108 -0.01507 0.01859 -0.00582 0.03206 97 10 H 1S 0.00801 0.04334 -0.02865 -0.08297 0.05801 98 2S -0.01588 0.13930 -0.05031 0.05013 -0.09731 99 11 H 1S 0.03965 -0.18851 0.01148 -0.30300 -0.18045 100 2S -0.08656 0.06081 -0.08226 0.13052 0.07493 101 12 H 1S 0.03973 0.18856 -0.01144 -0.30296 -0.18042 102 2S -0.08637 -0.06079 0.08225 0.13075 0.07497 103 13 C 1S -0.00987 0.04396 -0.06536 0.02763 0.01966 104 2S 0.11056 0.18039 -0.40582 0.12440 0.14304 105 2PX 0.00162 -0.00911 0.05074 -0.04277 -0.03776 106 2PY 0.06525 -0.06959 0.10562 0.02621 0.04187 107 2PZ 0.01189 -0.04648 0.02775 -0.07773 -0.05030 108 3S 0.08889 -1.42334 2.42143 -0.74631 -0.59005 109 3PX 0.12464 -0.47692 0.45739 -0.37555 -0.28635 110 3PY -0.04198 -0.52452 0.55127 0.08907 0.04090 111 3PZ -0.02840 -0.39713 0.84787 -0.25888 -0.22560 112 4XX 0.18753 0.02666 0.01775 0.04480 0.05111 113 4YY -0.19315 -0.18647 0.25466 0.11335 0.04783 114 4ZZ -0.03952 0.19245 -0.30050 -0.14121 -0.10808 115 4XY 0.00162 -0.41661 -0.17622 0.07138 0.07446 116 4XZ 0.02164 -0.23404 0.40878 -0.33651 -0.26530 117 4YZ 0.13204 -0.15109 -0.11110 0.03622 0.03383 118 14 H 1S -0.06015 -0.05063 0.15294 0.04281 0.02707 119 2S -0.02004 -0.04194 0.03882 0.00953 0.00221 120 15 H 1S -0.03994 0.10062 -0.04591 -0.08654 -0.07796 121 2S 0.09412 -0.14568 -0.05676 -0.04102 -0.01095 122 16 C 1S -0.00991 -0.04396 0.06536 0.02766 0.01965 123 2S 0.11079 -0.18043 0.40583 0.12470 0.14313 124 2PX 0.00160 0.00911 -0.05074 -0.04282 -0.03777 125 2PY -0.06545 -0.06959 0.10562 -0.02621 -0.04191 126 2PZ 0.01190 0.04647 -0.02774 -0.07775 -0.05030 127 3S 0.08840 1.42338 -2.42139 -0.74809 -0.59025 128 3PX 0.12443 0.47698 -0.45735 -0.37592 -0.28607 129 3PY 0.04151 -0.52457 0.55136 -0.08857 -0.04082 130 3PZ -0.02781 0.39707 -0.84782 -0.25914 -0.22586 131 4XX 0.18740 -0.02667 -0.01774 0.04473 0.05068 132 4YY -0.19269 0.18652 -0.25466 0.11336 0.04795 133 4ZZ -0.04003 -0.19248 0.30049 -0.14119 -0.10781 134 4XY -0.00197 -0.41658 -0.17623 -0.07133 -0.07428 135 4XZ 0.02212 0.23403 -0.40877 -0.33652 -0.26523 136 4YZ -0.13171 -0.15111 -0.11115 -0.03601 -0.03394 137 17 H 1S -0.05954 0.05059 -0.15295 0.04298 0.02684 138 2S -0.01986 0.04194 -0.03881 0.00950 0.00223 139 18 H 1S -0.03994 -0.10058 0.04589 -0.08647 -0.07763 140 2S 0.09424 0.14570 0.05678 -0.04100 -0.01091 141 19 O 1S -0.00185 -0.00997 0.00039 -0.00028 -0.00140 142 2S 0.00619 0.05963 -0.09274 -0.04567 -0.07382 143 2PX -0.00121 -0.06186 0.03363 -0.03640 0.04352 144 2PY 0.00541 -0.02892 0.01156 0.01814 -0.00049 145 2PZ 0.00470 -0.01780 0.01645 0.01279 -0.04428 146 3S 0.01009 0.20610 0.11756 0.07813 0.24123 147 3PX -0.01090 0.02374 -0.06051 0.19559 -0.30199 148 3PY -0.00913 -0.02841 -0.04087 -0.07129 -0.04080 149 3PZ -0.01451 -0.07311 -0.01736 -0.08159 0.13222 150 4XX 0.08091 0.01591 0.01837 -0.08859 0.09036 151 4YY -0.00839 -0.03690 0.02052 -0.00548 0.05420 152 4ZZ -0.08890 -0.00537 -0.04704 0.09340 -0.14438 153 4XY 0.02169 -0.07591 0.02412 -0.19277 0.25654 154 4XZ -0.04357 -0.15706 0.10819 0.00678 0.00232 155 4YZ 0.06589 0.12431 -0.02261 0.22343 -0.34940 156 20 O 1S -0.00189 0.00997 -0.00039 -0.00028 -0.00140 157 2S 0.00647 -0.05962 0.09273 -0.04567 -0.07381 158 2PX -0.00141 0.06187 -0.03363 -0.03636 0.04354 159 2PY -0.00525 -0.02892 0.01156 -0.01816 0.00050 160 2PZ 0.00466 0.01782 -0.01646 0.01280 -0.04427 161 3S 0.01039 -0.20615 -0.11754 0.07771 0.24108 162 3PX -0.01066 -0.02375 0.06051 0.19569 -0.30194 163 3PY 0.00907 -0.02845 -0.04085 0.07129 0.04075 164 3PZ -0.01471 0.07309 0.01738 -0.08151 0.13224 165 4XX 0.08091 -0.01589 -0.01838 -0.08857 0.09022 166 4YY -0.00843 0.03689 -0.02051 -0.00541 0.05419 167 4ZZ -0.08892 0.00536 0.04704 0.09334 -0.14423 168 4XY -0.02146 -0.07592 0.02413 0.19272 -0.25656 169 4XZ -0.04388 0.15704 -0.10818 0.00692 0.00246 170 4YZ -0.06617 0.12430 -0.02262 -0.22340 0.34951 171 21 C 1S -0.00062 0.00000 0.00000 0.01083 -0.00767 172 2S 0.01195 0.00002 -0.00001 -0.07476 -0.05412 173 2PX -0.00223 0.00000 0.00000 0.07595 -0.00541 174 2PY 0.00000 0.00346 -0.03747 0.00001 0.00000 175 2PZ -0.00924 0.00000 0.00000 0.01255 0.00980 176 3S -0.01691 -0.00001 0.00000 -0.27367 0.26624 177 3PX -0.04741 0.00001 0.00000 -0.04692 0.01682 178 3PY 0.00007 -0.00974 -0.00781 0.00001 0.00003 179 3PZ 0.09365 0.00004 -0.00002 0.08559 -0.16236 180 4XX 0.06685 0.00000 0.00000 0.29380 -0.46644 181 4YY -0.00055 -0.00001 0.00000 -0.02654 0.07566 182 4ZZ -0.05744 0.00001 0.00000 -0.24234 0.40580 183 4XY 0.00003 -0.08092 0.05165 -0.00002 -0.00008 184 4XZ -0.08194 -0.00002 0.00000 -0.31880 0.50175 185 4YZ -0.00033 0.23661 -0.05639 0.00005 0.00008 186 22 H 1S -0.02863 0.00000 0.00000 -0.16033 0.26485 187 2S 0.06639 0.00001 0.00000 0.15928 -0.19509 188 23 H 1S 0.02415 0.00000 0.00000 0.21043 -0.31984 189 2S -0.04652 -0.00002 0.00001 -0.07611 0.17229 161 162 163 164 165 V V V V V Eigenvalues -- 2.46406 2.48232 2.51088 2.55040 2.59077 1 1 C 1S 0.00592 0.01127 0.03358 -0.00078 0.00612 2 2S 0.26035 0.07252 0.50552 0.00704 -0.26929 3 2PX -0.02309 0.02238 -0.01189 -0.00402 -0.01092 4 2PY 0.00801 0.03008 0.09939 -0.01653 -0.04628 5 2PZ -0.08630 -0.00350 -0.19664 0.02248 0.13513 6 3S -0.18437 -0.25015 0.15555 -0.34815 -0.00029 7 3PX -0.04577 -0.14531 -0.34434 0.04147 0.09645 8 3PY -0.07713 -0.15907 0.42992 -0.09073 -0.02898 9 3PZ 0.23413 0.03387 -0.35095 0.25923 0.00320 10 4XX 0.09199 0.09093 0.25617 -0.02146 0.06739 11 4YY 0.00075 -0.04003 -0.15245 0.02367 0.00976 12 4ZZ -0.15095 -0.04492 -0.15482 -0.01755 0.00476 13 4XY 0.06421 -0.00813 0.02013 -0.01089 0.00512 14 4XZ 0.02375 -0.05544 -0.14279 0.05768 -0.03970 15 4YZ -0.08441 0.01281 -0.04081 -0.05358 0.09441 16 2 C 1S 0.02520 -0.01466 0.05077 -0.00062 -0.01786 17 2S 0.37481 -0.05278 1.35988 -0.30853 -0.07752 18 2PX 0.05369 0.00870 0.04875 0.04029 -0.01668 19 2PY -0.08968 -0.03660 -0.26536 0.08172 -0.01839 20 2PZ -0.00635 0.03265 0.05694 0.01843 0.04299 21 3S -0.92643 0.28947 -3.36028 0.33286 0.42577 22 3PX 0.05911 0.22964 0.14459 0.10542 -0.00030 23 3PY 0.57346 0.21128 1.97250 -0.27983 -0.26071 24 3PZ 0.38470 0.01454 -0.07921 0.27474 -0.01278 25 4XX 0.05121 0.00698 -0.02792 0.05668 -0.01804 26 4YY -0.01539 -0.01974 -0.02866 -0.02549 -0.16645 27 4ZZ -0.06294 0.00062 -0.22486 0.06592 0.19180 28 4XY -0.15025 -0.02469 0.04542 -0.11437 -0.04496 29 4XZ -0.03775 -0.03451 -0.07082 -0.01864 0.11937 30 4YZ 0.02557 -0.00008 -0.02000 -0.01537 -0.05946 31 3 C 1S -0.02519 0.01466 -0.05079 0.00063 -0.01786 32 2S -0.37471 0.05285 -1.35992 0.30855 -0.07737 33 2PX -0.05369 -0.00869 -0.04884 -0.04027 -0.01668 34 2PY -0.08969 -0.03659 -0.26532 0.08170 0.01844 35 2PZ 0.00638 -0.03265 -0.05696 -0.01845 0.04301 36 3S 0.92598 -0.28951 3.36101 -0.33304 0.42558 37 3PX -0.05907 -0.22964 -0.14465 -0.10542 -0.00026 38 3PY 0.57339 0.21129 1.97273 -0.27980 0.26050 39 3PZ -0.38465 -0.01456 0.07914 -0.27476 -0.01274 40 4XX -0.05126 -0.00696 0.02776 -0.05670 -0.01806 41 4YY 0.01540 0.01971 0.02893 0.02553 -0.16646 42 4ZZ 0.06298 -0.00062 0.22474 -0.06593 0.19179 43 4XY -0.15023 -0.02473 0.04523 -0.11437 0.04494 44 4XZ 0.03767 0.03452 0.07099 0.01857 0.11937 45 4YZ 0.02557 -0.00006 -0.02004 -0.01540 0.05946 46 4 C 1S -0.00592 -0.01127 -0.03357 0.00078 0.00613 47 2S -0.26031 -0.07252 -0.50540 -0.00705 -0.26917 48 2PX 0.02309 -0.02237 0.01188 0.00401 -0.01091 49 2PY 0.00803 0.03008 0.09937 -0.01654 0.04627 50 2PZ 0.08628 0.00350 0.19661 -0.02251 0.13511 51 3S 0.18450 0.25019 -0.15590 0.34825 -0.00061 52 3PX 0.04578 0.14529 0.34449 -0.04149 0.09642 53 3PY -0.07721 -0.15910 0.42992 -0.09075 0.02889 54 3PZ -0.23413 -0.03388 0.35115 -0.25927 0.00331 55 4XX -0.09201 -0.09094 -0.25611 0.02143 0.06744 56 4YY -0.00079 0.04003 0.15250 -0.02365 0.00975 57 4ZZ 0.15100 0.04493 0.15470 0.01758 0.00471 58 4XY 0.06418 -0.00812 0.02022 -0.01089 -0.00516 59 4XZ -0.02374 0.05544 0.14268 -0.05770 -0.03974 60 4YZ -0.08444 0.01279 -0.04078 -0.05353 -0.09439 61 5 H 1S 0.04748 0.08434 0.14952 0.00691 -0.03570 62 2S -0.05829 0.05785 0.00379 -0.04983 -0.00682 63 6 H 1S -0.04755 -0.08435 -0.14943 -0.00691 -0.03566 64 2S 0.05827 -0.05785 -0.00385 0.04983 -0.00685 65 7 C 1S -0.00211 -0.01726 -0.04820 -0.00495 0.03523 66 2S -0.31576 0.27756 -0.86486 0.23724 0.02501 67 2PX -0.08221 0.05403 -0.10800 -0.02433 -0.21282 68 2PY 0.04992 -0.15667 -0.11600 -0.15366 -0.14398 69 2PZ -0.07615 0.03811 -0.18670 -0.02768 -0.07882 70 3S 0.49822 0.67373 3.60487 0.15535 -0.72551 71 3PX -0.00179 0.79739 0.36886 0.77052 -0.38403 72 3PY 0.06817 -0.67783 -1.45895 -0.33671 0.20871 73 3PZ 0.48488 0.09221 1.56799 0.42291 -0.54813 74 4XX 0.04123 0.38382 0.05021 -0.24751 -0.08913 75 4YY -0.08097 0.23534 0.13759 0.23373 0.08969 76 4ZZ 0.10162 -0.66159 -0.03977 -0.00355 0.04288 77 4XY 0.24095 -0.17476 0.00364 -0.43038 0.05006 78 4XZ -0.05378 -0.05153 -0.13022 0.07095 -0.38284 79 4YZ -0.27268 -0.03676 0.05441 0.38541 0.02213 80 8 H 1S -0.06765 0.22022 0.12516 0.21410 0.04131 81 2S 0.04543 0.13796 0.45795 0.20325 -0.21089 82 9 C 1S 0.00210 0.01726 0.04820 0.00496 0.03523 83 2S 0.31560 -0.27763 0.86472 -0.23728 0.02484 84 2PX 0.08219 -0.05406 0.10799 0.02432 -0.21287 85 2PY 0.04989 -0.15669 -0.11601 -0.15368 0.14404 86 2PZ 0.07614 -0.03813 0.18667 0.02766 -0.07888 87 3S -0.49793 -0.67376 -3.60478 -0.15539 -0.72490 88 3PX 0.00174 -0.79733 -0.36900 -0.77051 -0.38389 89 3PY 0.06818 -0.67774 -1.45887 -0.33670 -0.20835 90 3PZ -0.48472 -0.09220 -1.56814 -0.42297 -0.54782 91 4XX -0.04139 -0.38384 -0.05017 0.24754 -0.08914 92 4YY 0.08106 -0.23531 -0.13756 -0.23376 0.08977 93 4ZZ -0.10152 0.66161 0.03974 0.00356 0.04284 94 4XY 0.24097 -0.17475 0.00363 -0.43038 -0.05000 95 4XZ 0.05385 0.05152 0.13009 -0.07102 -0.38287 96 4YZ -0.27266 -0.03686 0.05437 0.38536 -0.02212 97 10 H 1S 0.06757 -0.22017 -0.12513 -0.21407 0.04134 98 2S -0.04539 -0.13795 -0.45802 -0.20330 -0.21076 99 11 H 1S -0.03259 0.07610 0.07990 -0.04842 0.08550 100 2S 0.14738 0.08472 0.41579 -0.09952 0.05670 101 12 H 1S 0.03263 -0.07609 -0.08011 0.04843 0.08552 102 2S -0.14739 -0.08470 -0.41567 0.09956 0.05676 103 13 C 1S 0.03942 0.01906 0.05939 0.02279 0.01115 104 2S 0.22539 0.12048 0.62875 0.30954 0.06235 105 2PX -0.03933 0.02028 -0.08238 0.08458 -0.02796 106 2PY -0.04875 -0.02433 0.01859 -0.03705 0.04633 107 2PZ -0.01624 -0.00563 -0.04559 -0.00686 -0.02314 108 3S -1.61745 -0.64839 -3.58791 -0.85230 -0.27447 109 3PX -0.67884 -0.25549 -0.36157 -0.79627 -0.14047 110 3PY -0.41744 -0.33028 -0.95366 -0.26347 -0.01686 111 3PZ -0.00562 -0.00456 -0.90891 0.27124 -0.08392 112 4XX 0.49436 0.11708 -0.24220 0.31477 -0.01620 113 4YY -0.14915 -0.08600 -0.00039 -0.11118 -0.01314 114 4ZZ -0.33138 -0.01933 0.14412 -0.26079 0.04189 115 4XY 0.18547 -0.02840 -0.21200 0.05972 0.06268 116 4XZ -0.11234 -0.01630 0.02106 -0.13494 -0.05708 117 4YZ -0.37734 -0.05267 -0.18152 -0.13084 0.01925 118 14 H 1S 0.45616 0.09740 0.08269 0.31380 0.00651 119 2S -0.06298 -0.04386 -0.06270 0.05507 -0.01005 120 15 H 1S -0.33632 -0.05020 0.39299 -0.27354 -0.02146 121 2S 0.01503 -0.07695 0.07879 -0.18947 -0.00031 122 16 C 1S -0.03943 -0.01906 -0.05937 -0.02279 0.01116 123 2S -0.22543 -0.12050 -0.62864 -0.30957 0.06247 124 2PX 0.03935 -0.02029 0.08235 -0.08458 -0.02797 125 2PY -0.04874 -0.02433 0.01856 -0.03704 -0.04630 126 2PZ 0.01625 0.00562 0.04555 0.00687 -0.02314 127 3S 1.61765 0.64841 3.58735 0.85240 -0.27507 128 3PX 0.67889 0.25550 0.36128 0.79629 -0.14055 129 3PY -0.41746 -0.33030 -0.95380 -0.26348 0.01711 130 3PZ 0.00564 0.00451 0.90864 -0.27128 -0.08397 131 4XX -0.49434 -0.11705 0.24220 -0.31474 -0.01618 132 4YY 0.14916 0.08600 0.00050 0.11119 -0.01320 133 4ZZ 0.33135 0.01930 -0.14425 0.26075 0.04192 134 4XY 0.18552 -0.02839 -0.21208 0.05976 -0.06266 135 4XZ 0.11247 0.01630 -0.02134 0.13500 -0.05708 136 4YZ -0.37735 -0.05269 -0.18151 -0.13085 -0.01918 137 17 H 1S -0.45615 -0.09740 -0.08264 -0.31380 0.00656 138 2S 0.06297 0.04385 0.06268 -0.05508 -0.01006 139 18 H 1S 0.33634 0.05020 -0.39305 0.27354 -0.02144 140 2S -0.01504 0.07696 -0.07881 0.18948 -0.00030 141 19 O 1S 0.00431 0.00645 0.00306 -0.00866 -0.05992 142 2S -0.05250 0.12602 0.01312 0.09587 -0.88792 143 2PX 0.00544 0.01809 0.02181 -0.00402 -0.02162 144 2PY 0.04877 -0.04544 0.02109 -0.04002 0.08841 145 2PZ 0.00586 -0.07362 0.00269 -0.02448 -0.01891 146 3S -0.14244 -0.46305 -0.69166 -0.28308 2.91866 147 3PX 0.07758 -0.06021 0.31773 0.14793 -0.12653 148 3PY -0.11265 0.20591 -0.01319 0.04838 -1.22952 149 3PZ -0.02311 0.34435 0.10261 0.12663 -0.15628 150 4XX 0.08696 0.43086 -0.12623 -0.24988 -0.20938 151 4YY 0.04331 -0.03487 0.15339 0.01675 0.38888 152 4ZZ -0.11152 -0.33002 0.01612 0.20995 -0.45722 153 4XY 0.01610 -0.01563 0.06773 -0.04717 -0.07638 154 4XZ 0.03091 -0.14810 0.32950 0.17597 0.29691 155 4YZ 0.16190 -0.30278 -0.06310 -0.16870 0.11698 156 20 O 1S -0.00432 -0.00645 -0.00307 0.00866 -0.05992 157 2S 0.05248 -0.12606 -0.01330 -0.09593 -0.88797 158 2PX -0.00548 -0.01809 -0.02181 0.00402 -0.02162 159 2PY 0.04877 -0.04544 0.02107 -0.04004 -0.08840 160 2PZ -0.00584 0.07364 -0.00270 0.02448 -0.01892 161 3S 0.14254 0.46313 0.69222 0.28327 2.91870 162 3PX -0.07735 0.06027 -0.31776 -0.14794 -0.12648 163 3PY -0.11256 0.20596 -0.01294 0.04848 1.22959 164 3PZ 0.02302 -0.34439 -0.10260 -0.12665 -0.15619 165 4XX -0.08704 -0.43087 0.12619 0.24986 -0.20940 166 4YY -0.04334 0.03488 -0.15328 -0.01668 0.38893 167 4ZZ 0.11159 0.33002 -0.01624 -0.21003 -0.45724 168 4XY 0.01629 -0.01557 0.06776 -0.04718 0.07637 169 4XZ -0.03089 0.14812 -0.32946 -0.17594 0.29702 170 4YZ 0.16165 -0.30286 -0.06310 -0.16870 -0.11691 171 21 C 1S 0.00001 0.00000 0.00001 0.00000 0.06993 172 2S -0.00001 0.00000 -0.00006 -0.00002 -0.52142 173 2PX 0.00003 0.00001 0.00006 0.00002 0.55433 174 2PY -0.03669 -0.03960 -0.07815 -0.03367 0.00003 175 2PZ 0.00001 0.00000 0.00003 0.00001 0.23180 176 3S -0.00019 -0.00008 -0.00019 -0.00006 -2.02852 177 3PX 0.00002 0.00001 0.00008 0.00003 0.79006 178 3PY -0.01460 -0.01456 -0.18203 -0.15531 0.00003 179 3PZ 0.00005 0.00002 -0.00004 0.00000 0.12658 180 4XX 0.00015 0.00005 -0.00006 -0.00003 -0.23340 181 4YY -0.00005 -0.00002 0.00002 0.00003 0.04859 182 4ZZ -0.00010 -0.00003 0.00005 0.00000 0.36117 183 4XY -0.08027 0.03107 0.23878 0.26932 -0.00004 184 4XZ -0.00019 -0.00005 -0.00002 -0.00001 -0.43930 185 4YZ 0.14739 -0.03218 -0.17265 -0.22908 0.00000 186 22 H 1S -0.00010 -0.00002 0.00001 0.00000 -0.05129 187 2S 0.00007 0.00003 -0.00001 0.00000 0.09248 188 23 H 1S 0.00011 0.00003 0.00000 0.00000 0.09865 189 2S -0.00004 -0.00001 0.00005 0.00001 0.16893 166 167 168 169 170 V V V V V Eigenvalues -- 2.63365 2.64874 2.67413 2.69191 2.70152 1 1 C 1S 0.03416 0.09823 0.01674 -0.02485 -0.03178 2 2S 0.01183 0.30060 0.03264 0.09101 0.02880 3 2PX 0.05891 0.02228 0.02891 -0.07516 -0.00745 4 2PY -0.28016 0.22323 -0.07161 0.04764 -0.26004 5 2PZ 0.31082 0.14276 0.04407 -0.24034 0.02428 6 3S -0.97822 -5.02777 -0.68575 1.02087 0.61894 7 3PX 0.11737 0.58152 0.31120 -0.10571 0.14332 8 3PY -0.03650 1.51045 -0.19769 0.40686 -0.46462 9 3PZ 0.54213 1.79927 0.53078 -0.46987 0.13062 10 4XX 0.27205 0.60340 0.01118 -0.11518 -0.16665 11 4YY -0.12357 -0.52890 0.12849 -0.21171 0.48023 12 4ZZ -0.17621 -0.09109 -0.07265 0.44490 -0.32376 13 4XY 0.06305 -0.11796 0.26700 -0.07476 -0.30680 14 4XZ 0.01311 -0.27534 -0.31285 0.26520 0.09532 15 4YZ 0.38469 -0.21217 0.24052 -0.16980 -0.00801 16 2 C 1S -0.05413 -0.05193 -0.02389 0.00079 -0.03844 17 2S 0.04556 -0.62914 -0.08552 -0.04808 -0.13425 18 2PX 0.00929 0.04059 0.03455 -0.13810 -0.04854 19 2PY -0.15265 0.03798 -0.05987 0.07921 -0.04819 20 2PZ 0.18913 0.17888 0.15329 -0.29826 -0.10054 21 3S 1.38357 3.38464 1.14362 -0.30745 0.97052 22 3PX -0.05254 -0.08692 -0.27463 -0.47239 -0.25853 23 3PY -0.60179 -1.77699 -0.46346 0.09693 -0.30564 24 3PZ 0.30103 0.49039 0.16023 -0.94198 -0.14649 25 4XX -0.18387 -0.23219 -0.17967 0.30639 0.17233 26 4YY -0.40604 0.20142 0.06934 -0.24832 -0.04792 27 4ZZ 0.51745 0.11909 0.19365 -0.12391 -0.13608 28 4XY -0.06506 0.01235 0.20376 0.24679 0.02781 29 4XZ 0.49752 0.14823 -0.13568 0.23656 0.36052 30 4YZ -0.21681 -0.23649 -0.02103 0.64360 0.00363 31 3 C 1S -0.05412 0.05195 0.02388 0.00077 0.03843 32 2S 0.04568 0.62915 0.08553 -0.04815 0.13426 33 2PX 0.00929 -0.04059 -0.03460 -0.13809 0.04853 34 2PY 0.15267 0.03794 -0.05986 -0.07917 -0.04818 35 2PZ 0.18910 -0.17896 -0.15335 -0.29821 0.10053 36 3S 1.38284 -3.38526 -1.14337 -0.30685 -0.97037 37 3PX -0.05250 0.08674 0.27436 -0.47246 0.25838 38 3PY 0.60134 -1.77731 -0.46335 -0.09664 -0.30557 39 3PZ 0.30087 -0.49054 -0.16044 -0.94188 0.14646 40 4XX -0.18382 0.23228 0.17974 0.30627 -0.17231 41 4YY -0.40609 -0.20134 -0.06961 -0.24825 0.04786 42 4ZZ 0.51747 -0.11925 -0.19351 -0.12383 0.13609 43 4XY 0.06498 0.01227 0.20364 -0.24691 0.02779 44 4XZ 0.49742 -0.14843 0.13590 0.23649 -0.36044 45 4YZ 0.21668 -0.23658 -0.02119 -0.64360 0.00364 46 4 C 1S 0.03412 -0.09824 -0.01674 -0.02484 0.03178 47 2S 0.01166 -0.30062 -0.03264 0.09100 -0.02879 48 2PX 0.05894 -0.02227 -0.02892 -0.07516 0.00742 49 2PY 0.28028 0.22313 -0.07154 -0.04759 -0.26003 50 2PZ 0.31080 -0.14287 -0.04405 -0.24030 -0.02429 51 3S -0.97633 5.02822 0.68584 1.02049 -0.61897 52 3PX 0.11726 -0.58144 -0.31122 -0.10562 -0.14335 53 3PY 0.03723 1.51051 -0.19777 -0.40677 -0.46464 54 3PZ 0.54155 -1.79950 -0.53082 -0.46962 -0.13060 55 4XX 0.27177 -0.60351 -0.01109 -0.11512 0.16660 56 4YY -0.12327 0.52895 -0.12865 -0.21167 -0.48019 57 4ZZ -0.17619 0.09117 0.07277 0.44483 0.32378 58 4XY -0.06325 -0.11780 0.26698 0.07472 -0.30688 59 4XZ 0.01304 0.27535 0.31296 0.26512 -0.09531 60 4YZ -0.38481 -0.21206 0.24042 0.16968 -0.00803 61 5 H 1S -0.10213 0.23670 -0.04230 -0.12053 0.05010 62 2S -0.06389 -0.54340 -0.05478 0.11280 -0.04466 63 6 H 1S -0.10222 -0.23668 0.04223 -0.12052 -0.05011 64 2S -0.06369 0.54344 0.05481 0.11276 0.04465 65 7 C 1S -0.00057 0.02801 0.03238 -0.00367 0.03664 66 2S -0.09773 0.06957 -0.02612 0.00386 0.13761 67 2PX 0.07304 0.06511 -0.05219 0.04975 0.04108 68 2PY 0.01532 0.16753 0.13825 0.02809 0.24575 69 2PZ -0.02384 0.00983 -0.04916 0.04012 0.03656 70 3S 0.17694 -0.88792 -1.13244 0.11579 -1.35661 71 3PX 0.05863 0.31577 -0.02486 0.06626 0.21488 72 3PY -0.01187 0.39848 0.47809 0.00532 0.74078 73 3PZ 0.14037 0.01789 -0.06072 0.04152 -0.13391 74 4XX 0.00105 0.15799 0.14295 0.01811 0.28342 75 4YY 0.00524 -0.30336 -0.26165 -0.00717 -0.47777 76 4ZZ 0.04349 0.14347 0.14220 0.01139 0.14487 77 4XY -0.04986 0.00764 -0.01439 0.04384 -0.04211 78 4XZ 0.12472 0.13188 -0.07356 0.05764 0.03476 79 4YZ -0.03506 0.07092 0.13434 0.03421 0.16961 80 8 H 1S -0.07155 0.06440 0.11101 0.00684 0.13244 81 2S 0.09429 0.03088 -0.02661 -0.02251 -0.14490 82 9 C 1S -0.00056 -0.02801 -0.03238 -0.00365 -0.03664 83 2S -0.09762 -0.06954 0.02610 0.00389 -0.13766 84 2PX 0.07303 -0.06513 0.05221 0.04971 -0.04107 85 2PY -0.01539 0.16755 0.13824 -0.02819 0.24574 86 2PZ -0.02381 -0.00982 0.04918 0.04009 -0.03655 87 3S 0.17639 0.88788 1.13252 0.11483 1.35670 88 3PX 0.05855 -0.31581 0.02487 0.06620 -0.21491 89 3PY 0.01161 0.39841 0.47807 -0.00572 0.74075 90 3PZ 0.14016 -0.01791 0.06081 0.04136 0.13400 91 4XX 0.00114 -0.15800 -0.14296 0.01822 -0.28341 92 4YY 0.00511 0.30333 0.26164 -0.00735 0.47775 93 4ZZ 0.04351 -0.14346 -0.14216 0.01145 -0.14485 94 4XY 0.04982 0.00764 -0.01440 -0.04383 -0.04212 95 4XZ 0.12471 -0.13193 0.07358 0.05758 -0.03475 96 4YZ 0.03505 0.07096 0.13437 -0.03430 0.16968 97 10 H 1S -0.07154 -0.06440 -0.11104 0.00692 -0.13247 98 2S 0.09419 -0.03092 0.02663 -0.02257 0.14490 99 11 H 1S 0.21214 0.07817 0.05460 0.12657 -0.00990 100 2S 0.01090 -0.32956 -0.18031 -0.07051 -0.05793 101 12 H 1S 0.21214 -0.07821 -0.05448 0.12659 0.00993 102 2S 0.01097 0.32950 0.18028 -0.07058 0.05794 103 13 C 1S 0.02389 -0.03327 0.04118 0.03996 -0.00896 104 2S -0.03242 -0.11057 -0.09431 -0.08823 0.10484 105 2PX -0.09881 0.07557 0.02221 -0.13930 0.11311 106 2PY 0.10502 0.03632 -0.20038 0.05922 -0.08078 107 2PZ -0.10329 0.06906 0.00113 -0.13514 0.07847 108 3S -0.42181 1.90177 -0.33807 -0.74420 0.19203 109 3PX -0.21709 0.22264 0.09211 -0.26654 0.00247 110 3PY -0.01054 0.55294 -0.58803 0.23407 -0.51681 111 3PZ -0.14162 0.36560 0.32584 -0.26559 0.41885 112 4XX -0.03601 0.00314 0.40773 -0.05009 0.02414 113 4YY -0.03364 0.12029 -0.64053 0.13758 -0.21811 114 4ZZ 0.14030 -0.16692 0.38162 -0.00650 0.12912 115 4XY 0.17689 0.07103 0.09534 0.16365 -0.20604 116 4XZ -0.16106 -0.00147 0.01972 -0.31308 0.22961 117 4YZ 0.12556 0.05694 0.16667 0.19243 -0.27281 118 14 H 1S -0.06008 -0.00902 -0.10634 -0.05580 0.09905 119 2S 0.05514 -0.06567 0.07645 -0.01119 -0.02803 120 15 H 1S -0.04858 -0.11853 -0.13750 -0.01475 0.01268 121 2S -0.02621 -0.00984 0.01619 0.00722 -0.16677 122 16 C 1S 0.02391 0.03326 -0.04115 0.03997 0.00896 123 2S -0.03246 0.11057 0.09426 -0.08822 -0.10486 124 2PX -0.09884 -0.07554 -0.02230 -0.13930 -0.11315 125 2PY -0.10494 0.03637 -0.20043 -0.05913 -0.08079 126 2PZ -0.10332 -0.06903 -0.00122 -0.13512 -0.07849 127 3S -0.42233 -1.90158 0.33769 -0.74434 -0.19217 128 3PX -0.21713 -0.22254 -0.09231 -0.26655 -0.00259 129 3PY 0.01087 0.55295 -0.58809 -0.23381 -0.51681 130 3PZ -0.14162 -0.36546 -0.32601 -0.26548 -0.41893 131 4XX -0.03600 -0.00314 -0.40775 -0.05004 -0.02419 132 4YY -0.03380 -0.12030 0.64055 0.13740 0.21817 133 4ZZ 0.14050 0.16689 -0.38157 -0.00632 -0.12912 134 4XY -0.17691 0.07107 0.09532 -0.16365 -0.20607 135 4XZ -0.16105 0.00154 -0.01985 -0.31309 -0.22971 136 4YZ -0.12556 0.05695 0.16663 -0.19244 -0.27280 137 17 H 1S -0.06013 0.00902 0.10630 -0.05585 -0.09905 138 2S 0.05516 0.06568 -0.07644 -0.01118 0.02803 139 18 H 1S -0.04857 0.11854 0.13748 -0.01478 -0.01270 140 2S -0.02622 0.00984 -0.01619 0.00722 0.16676 141 19 O 1S 0.01343 0.02872 0.00077 0.00859 0.01841 142 2S 0.22245 0.12041 -0.13253 0.02278 0.17864 143 2PX 0.00283 0.04675 0.03851 0.01589 0.03129 144 2PY -0.02111 0.02674 0.01905 -0.00301 0.01287 145 2PZ -0.00243 -0.00460 0.01575 0.00280 0.01092 146 3S -0.73479 -0.60894 0.29402 -0.16308 -0.56015 147 3PX 0.03782 -0.14282 -0.14031 0.05260 -0.18028 148 3PY 0.31305 0.21030 -0.11297 0.03587 0.24505 149 3PZ 0.03282 0.08069 -0.06897 0.06910 0.02534 150 4XX 0.07713 0.03772 0.00158 -0.03445 0.04860 151 4YY -0.15844 -0.09907 0.00943 0.07959 -0.15065 152 4ZZ 0.14241 0.17442 -0.00744 -0.00104 0.11924 153 4XY 0.00326 0.10304 0.03274 -0.04739 0.12656 154 4XZ -0.02787 -0.10519 0.07224 -0.08322 -0.09629 155 4YZ -0.02024 -0.05600 -0.00449 -0.02038 -0.04132 156 20 O 1S 0.01343 -0.02873 -0.00077 0.00859 -0.01841 157 2S 0.22245 -0.12046 0.13256 0.02268 -0.17859 158 2PX 0.00284 -0.04676 -0.03850 0.01591 -0.03129 159 2PY 0.02111 0.02673 0.01906 0.00300 0.01288 160 2PZ -0.00241 0.00459 -0.01575 0.00281 -0.01092 161 3S -0.73472 0.60913 -0.29415 -0.16282 0.56001 162 3PX 0.03773 0.14283 0.14034 0.05249 0.18031 163 3PY -0.31308 0.21040 -0.11302 -0.03577 0.24499 164 3PZ 0.03276 -0.08069 0.06900 0.06905 -0.02530 165 4XX 0.07717 -0.03772 -0.00156 -0.03444 -0.04857 166 4YY -0.15848 0.09910 -0.00944 0.07959 0.15062 167 4ZZ 0.14239 -0.17446 0.00746 -0.00105 -0.11923 168 4XY -0.00327 0.10305 0.03278 0.04736 0.12656 169 4XZ -0.02792 0.10522 -0.07226 -0.08317 0.09629 170 4YZ 0.02021 -0.05599 -0.00449 0.02040 -0.04131 171 21 C 1S -0.01814 0.00000 0.00000 0.00096 0.00000 172 2S 0.09362 -0.00003 0.00001 0.00620 0.00001 173 2PX -0.13573 0.00003 -0.00001 0.00717 -0.00001 174 2PY -0.00002 0.20432 -0.03168 0.00001 0.25239 175 2PZ -0.06343 0.00001 0.00000 0.00813 0.00000 176 3S 0.55686 -0.00007 0.00002 0.01193 0.00004 177 3PX -0.27120 0.00001 -0.00001 0.04997 -0.00002 178 3PY -0.00003 0.27731 0.03400 -0.00001 0.31157 179 3PZ -0.05905 0.00002 -0.00001 -0.00059 -0.00001 180 4XX 0.13480 0.00000 0.00002 -0.04557 0.00002 181 4YY -0.07096 0.00000 -0.00001 0.02725 0.00000 182 4ZZ -0.08712 0.00001 -0.00001 -0.00995 -0.00002 183 4XY 0.00003 -0.24087 0.02569 -0.00001 -0.30101 184 4XZ 0.13235 -0.00002 0.00000 -0.02868 0.00000 185 4YZ -0.00001 -0.18611 -0.04126 0.00002 -0.17875 186 22 H 1S -0.00398 0.00000 -0.00001 0.00060 -0.00001 187 2S 0.00094 0.00001 0.00000 -0.03054 0.00000 188 23 H 1S -0.02427 0.00000 0.00000 0.00771 0.00000 189 2S -0.03190 0.00001 0.00000 -0.01808 0.00000 171 172 173 174 175 V V V V V Eigenvalues -- 2.75477 2.76758 2.80345 2.88869 2.89676 1 1 C 1S -0.04009 -0.00682 0.00407 0.00282 -0.00578 2 2S -0.23154 -0.07701 0.23611 -0.02887 0.00807 3 2PX -0.01060 -0.01544 0.00220 0.01023 0.00755 4 2PY 0.10300 0.04744 -0.00634 -0.06861 0.00454 5 2PZ -0.13177 -0.04094 -0.08860 0.06096 -0.01931 6 3S 2.98577 0.29084 0.54904 -0.35844 0.15301 7 3PX -0.51826 -0.01613 -0.20607 0.09566 -0.01424 8 3PY -0.56394 0.02862 0.05733 -0.11441 0.07297 9 3PZ -1.49682 -0.16203 -0.28928 0.30984 -0.06304 10 4XX -0.19133 -0.03657 -0.04928 0.01633 -0.01638 11 4YY -0.14190 0.00685 0.04345 0.10197 -0.02368 12 4ZZ 0.31686 0.07768 -0.04165 -0.10144 0.03002 13 4XY 0.17768 -0.01892 0.14247 -0.00253 -0.00836 14 4XZ 0.08873 0.00775 -0.02216 -0.02961 -0.00272 15 4YZ 0.04736 -0.05940 0.03042 0.04499 -0.02826 16 2 C 1S 0.06142 -0.00202 0.03631 -0.00857 -0.00697 17 2S 0.71488 -0.02037 0.69343 -0.23850 -0.03850 18 2PX 0.09116 -0.01408 0.01621 0.00756 -0.00012 19 2PY 0.00832 0.02065 -0.09559 0.01193 0.01432 20 2PZ -0.07777 -0.05718 0.03395 0.06631 -0.02090 21 3S -3.71201 -0.05076 -1.82148 0.73256 0.16740 22 3PX 0.30045 -0.05147 -0.25776 0.09325 -0.08915 23 3PY 1.68665 0.05961 0.93183 -0.35438 -0.08100 24 3PZ -0.04735 -0.21166 -0.13360 0.13937 -0.23521 25 4XX 0.04672 0.05623 -0.13149 0.00857 0.02635 26 4YY -0.18332 -0.01409 -0.00448 0.03833 -0.02698 27 4ZZ -0.07064 -0.06621 -0.01636 0.06541 -0.01401 28 4XY -0.15333 0.04120 0.13476 -0.04453 0.03971 29 4XZ -0.37431 -0.02748 -0.04921 0.01284 0.01007 30 4YZ 0.12640 0.08843 0.02986 -0.09296 0.06204 31 3 C 1S -0.06143 -0.00198 -0.03631 0.00856 -0.00697 32 2S -0.71486 -0.01997 -0.69341 0.23849 -0.03860 33 2PX -0.09116 -0.01404 -0.01624 -0.00755 -0.00013 34 2PY 0.00834 -0.02064 -0.09558 0.01192 -0.01434 35 2PZ 0.07774 -0.05722 -0.03390 -0.06632 -0.02090 36 3S 3.71213 -0.05283 1.82147 -0.73255 0.16755 37 3PX -0.30036 -0.05132 0.25784 -0.09331 -0.08907 38 3PY 1.68678 -0.06056 0.93183 -0.35436 0.08106 39 3PZ 0.04723 -0.21167 0.13369 -0.13951 -0.23518 40 4XX -0.04679 0.05623 0.13144 -0.00856 0.02637 41 4YY 0.18336 -0.01417 0.00448 -0.03836 -0.02699 42 4ZZ 0.07065 -0.06623 0.01641 -0.06542 -0.01400 43 4XY -0.15334 -0.04112 0.13477 -0.04455 -0.03969 44 4XZ 0.37440 -0.02770 0.04923 -0.01287 0.01005 45 4YZ 0.12630 -0.08851 0.02991 -0.09300 -0.06205 46 4 C 1S 0.04009 -0.00683 -0.00407 -0.00283 -0.00578 47 2S 0.23156 -0.07711 -0.23611 0.02886 0.00802 48 2PX 0.01061 -0.01545 -0.00220 -0.01023 0.00755 49 2PY 0.10301 -0.04751 -0.00632 -0.06862 -0.00455 50 2PZ 0.13176 -0.04102 0.08863 -0.06098 -0.01930 51 3S -2.98573 0.29232 -0.54917 0.35858 0.15303 52 3PX 0.51823 -0.01643 0.20610 -0.09568 -0.01424 53 3PY -0.56406 -0.02836 0.05732 -0.11444 -0.07291 54 3PZ 1.49680 -0.16281 0.28936 -0.30989 -0.06302 55 4XX 0.19135 -0.03665 0.04933 -0.01635 -0.01637 56 4YY 0.14183 0.00674 -0.04346 -0.10198 -0.02369 57 4ZZ -0.31684 0.07786 0.04160 0.10147 0.03004 58 4XY 0.17768 0.01882 0.14245 -0.00254 0.00837 59 4XZ -0.08874 0.00781 0.02216 0.02962 -0.00269 60 4YZ 0.04736 0.05938 0.03038 0.04501 0.02825 61 5 H 1S -0.10429 0.00502 -0.00491 0.00118 -0.00084 62 2S 0.36887 0.02749 0.07087 -0.05303 0.00964 63 6 H 1S 0.10429 0.00497 0.00491 -0.00118 -0.00085 64 2S -0.36887 0.02769 -0.07089 0.05304 0.00965 65 7 C 1S 0.01738 0.02571 -0.10054 0.00376 0.02890 66 2S -0.00443 -0.06326 -0.63346 0.20430 -0.20215 67 2PX -0.02899 -0.22950 0.24532 -0.13284 -0.32589 68 2PY 0.27666 -0.17647 -0.24857 -0.23394 -0.09470 69 2PZ 0.02596 -0.18636 0.01820 -0.07568 -0.23184 70 3S -0.62628 -0.64787 5.68983 -0.65363 -0.96134 71 3PX 0.14721 -0.23331 0.84051 -0.12319 -0.41099 72 3PY 0.65964 -0.15168 -2.19803 0.18101 -0.30231 73 3PZ 0.16905 -0.24511 1.97474 -0.39380 -0.33835 74 4XX 0.38260 0.02178 -0.14739 -0.16412 -0.23943 75 4YY -0.60753 -0.04185 0.44185 0.44576 0.21201 76 4ZZ 0.10283 0.01670 -0.14852 -0.30427 -0.04862 77 4XY -0.04851 -0.21666 -0.03099 0.44357 -0.14570 78 4XZ -0.09811 -0.22497 0.35905 -0.19046 -0.38405 79 4YZ 0.21451 -0.23322 -0.20334 0.54167 -0.09557 80 8 H 1S 0.19033 -0.04272 -0.15231 0.32095 0.04696 81 2S -0.17942 0.04743 0.67136 -0.26514 0.01375 82 9 C 1S -0.01736 0.02571 0.10054 -0.00374 0.02890 83 2S 0.00430 -0.06332 0.63338 -0.20436 -0.20207 84 2PX 0.02883 -0.22952 -0.24530 0.13273 -0.32596 85 2PY 0.27674 0.17632 -0.24855 -0.23391 0.09477 86 2PZ -0.02606 -0.18635 -0.01824 0.07558 -0.23189 87 3S 0.62600 -0.64796 -5.68963 0.65322 -0.96185 88 3PX -0.14736 -0.23309 -0.84046 0.12305 -0.41102 89 3PY 0.65980 0.15140 -2.19797 0.18113 0.30215 90 3PZ -0.16906 -0.24482 -1.97487 0.39369 -0.33854 91 4XX -0.38258 0.02206 0.14746 0.16401 -0.23945 92 4YY 0.60751 -0.04224 -0.44186 -0.44573 0.21209 93 4ZZ -0.10280 0.01674 0.14848 0.30434 -0.04872 94 4XY -0.04841 0.21667 -0.03091 0.44364 0.14558 95 4XZ 0.09799 -0.22499 -0.35906 0.19035 -0.38414 96 4YZ 0.21473 0.23309 -0.20341 0.54167 0.09537 97 10 H 1S -0.19037 -0.04257 0.15232 -0.32094 0.04710 98 2S 0.17949 0.04738 -0.67141 0.26518 0.01363 99 11 H 1S -0.12091 -0.01520 0.00922 0.01746 0.00369 100 2S 0.40315 -0.00168 0.13130 -0.08974 0.03045 101 12 H 1S 0.12090 -0.01527 -0.00922 -0.01745 0.00369 102 2S -0.40312 -0.00144 -0.13128 0.08975 0.03046 103 13 C 1S 0.04108 0.00379 0.02652 -0.00786 0.00898 104 2S 0.30569 0.06469 0.18184 -0.03294 0.08221 105 2PX -0.09184 0.00984 -0.04023 0.02267 0.00198 106 2PY 0.10026 0.00969 -0.03298 0.01453 0.02569 107 2PZ -0.12909 -0.00318 -0.02935 0.00378 -0.01685 108 3S -2.30976 -0.15545 -1.41847 0.41488 -0.29713 109 3PX -0.86220 -0.11172 -0.16077 -0.05293 -0.17927 110 3PY -0.06828 0.03095 -0.48411 0.12862 0.02546 111 3PZ -0.59058 -0.04359 -0.19849 0.06228 -0.06541 112 4XX -0.10756 -0.00542 0.06036 -0.00158 -0.02325 113 4YY 0.28578 0.01123 -0.13277 0.03260 0.01676 114 4ZZ -0.18442 -0.02997 0.05837 -0.04679 -0.00442 115 4XY 0.05989 0.02086 0.00152 0.00807 0.02346 116 4XZ -0.23444 -0.03196 0.01067 -0.03180 -0.03962 117 4YZ 0.06917 0.00250 -0.01765 0.01267 0.00450 118 14 H 1S 0.15925 0.03396 0.04612 0.00624 0.03493 119 2S 0.02302 -0.04116 0.01941 -0.03654 -0.02679 120 15 H 1S 0.04771 -0.00821 0.04932 -0.04263 -0.00121 121 2S -0.04724 -0.02368 0.06044 -0.05315 -0.03995 122 16 C 1S -0.04107 0.00381 -0.02652 0.00787 0.00898 123 2S -0.30566 0.06489 -0.18181 0.03295 0.08222 124 2PX 0.09184 0.00979 0.04024 -0.02267 0.00199 125 2PY 0.10023 -0.00974 -0.03299 0.01452 -0.02570 126 2PZ 0.12908 -0.00325 0.02935 -0.00378 -0.01685 127 3S 2.30956 -0.15688 1.41849 -0.41498 -0.29709 128 3PX 0.86212 -0.11224 0.16075 0.05287 -0.17932 129 3PY -0.06838 -0.03085 -0.48412 0.12861 -0.02547 130 3PZ 0.59043 -0.04390 0.19846 -0.06230 -0.06539 131 4XX 0.10761 -0.00546 -0.06037 0.00158 -0.02326 132 4YY -0.28577 0.01137 0.13275 -0.03259 0.01678 133 4ZZ 0.18437 -0.03008 -0.05837 0.04679 -0.00444 134 4XY 0.05981 -0.02090 0.00154 0.00806 -0.02346 135 4XZ 0.23440 -0.03209 -0.01066 0.03179 -0.03963 136 4YZ 0.06909 -0.00254 -0.01762 0.01266 -0.00450 137 17 H 1S -0.15923 0.03407 -0.04612 -0.00623 0.03494 138 2S -0.02308 -0.04114 -0.01940 0.03653 -0.02680 139 18 H 1S -0.04773 -0.00819 -0.04932 0.04264 -0.00122 140 2S 0.04723 -0.02371 -0.06044 0.05314 -0.03997 141 19 O 1S 0.01465 -0.04986 0.04007 0.02617 0.00109 142 2S 0.26056 -0.36237 0.94376 -0.06571 -0.02144 143 2PX 0.01768 0.00625 -0.05331 0.03049 0.04153 144 2PY 0.02368 -0.07158 -0.04092 0.03659 -0.04496 145 2PZ 0.01769 -0.00744 -0.00702 0.02099 0.02911 146 3S -0.82313 1.47273 -3.20318 -0.03533 0.05329 147 3PX -0.14461 -0.21224 0.49523 -0.33391 -1.16826 148 3PY 0.28278 -0.22332 1.09311 -0.06620 0.40326 149 3PZ -0.00202 -0.21686 0.27016 -0.14407 -0.74046 150 4XX 0.04792 0.43934 -0.08280 0.00745 0.12992 151 4YY -0.17880 -0.49101 -0.28938 0.16266 -0.29262 152 4ZZ 0.09560 -0.15922 0.39873 0.01210 0.23152 153 4XY 0.21363 -0.17164 0.17581 0.45725 0.72867 154 4XZ -0.04503 0.50863 -0.22181 -0.15595 0.27771 155 4YZ -0.02079 -0.04616 0.02959 0.26818 0.42496 156 20 O 1S -0.01467 -0.04984 -0.04007 -0.02617 0.00110 157 2S -0.26068 -0.36213 -0.94374 0.06569 -0.02148 158 2PX -0.01767 0.00627 0.05331 -0.03048 0.04153 159 2PY 0.02374 0.07156 -0.04091 0.03661 0.04495 160 2PZ -0.01769 -0.00743 0.00701 -0.02098 0.02912 161 3S 0.82370 1.47191 3.20315 0.03540 0.05338 162 3PX 0.14446 -0.21234 -0.49519 0.33351 -1.16841 163 3PY 0.28274 0.22306 1.09310 -0.06636 -0.40316 164 3PZ 0.00187 -0.21683 -0.27006 0.14380 -0.74057 165 4XX -0.04761 0.43938 0.08283 -0.00740 0.12991 166 4YY 0.17843 -0.49115 0.28933 -0.16283 -0.29252 167 4ZZ -0.09564 -0.15912 -0.39872 -0.01198 0.23148 168 4XY 0.21369 0.17142 0.17585 0.45701 -0.72885 169 4XZ 0.04535 0.50860 0.22185 0.15610 0.27763 170 4YZ -0.02077 0.04614 0.02966 0.26805 -0.42509 171 21 C 1S 0.00000 0.02963 0.00000 -0.00001 -0.07565 172 2S 0.00003 -0.04880 0.00000 0.00004 0.24776 173 2PX -0.00001 0.10818 0.00000 -0.00007 -0.41027 174 2PY 0.32329 -0.00014 0.68817 0.28783 -0.00004 175 2PZ 0.00001 0.03156 0.00002 -0.00002 -0.13355 176 3S -0.00010 -0.80445 0.00000 0.00034 2.09087 177 3PX -0.00004 0.01692 0.00000 -0.00008 -0.48083 178 3PY 0.36169 -0.00015 0.41793 0.31164 -0.00005 179 3PZ 0.00000 -0.00428 -0.00004 0.00000 -0.13870 180 4XX 0.00017 0.49023 0.00002 -0.00002 -0.14630 181 4YY -0.00021 -0.73191 -0.00004 0.00008 0.57308 182 4ZZ 0.00004 0.30945 0.00000 -0.00007 -0.45027 183 4XY -0.37872 0.00015 -0.64664 -0.27625 0.00004 184 4XZ 0.00002 0.07890 -0.00001 0.00000 0.03926 185 4YZ -0.21386 0.00005 -0.24202 0.02149 0.00004 186 22 H 1S -0.00004 -0.09587 -0.00001 -0.00001 -0.05687 187 2S 0.00005 0.19044 -0.00001 -0.00001 -0.12891 188 23 H 1S -0.00002 -0.06418 0.00000 0.00000 0.01024 189 2S 0.00004 0.18124 0.00003 -0.00003 -0.17268 176 177 178 179 180 V V V V V Eigenvalues -- 2.94339 3.13275 3.13758 4.01186 4.12432 1 1 C 1S -0.00195 -0.03545 0.04249 0.01060 -0.02445 2 2S 0.01620 0.24355 0.02644 -0.10548 0.29924 3 2PX -0.06395 -0.00054 0.00423 0.01506 0.03560 4 2PY 0.40658 -0.03707 0.05013 0.00437 0.02139 5 2PZ -0.24604 -0.10813 0.05049 0.02214 0.05306 6 3S 0.21726 1.38549 -1.17616 -0.05911 -0.98134 7 3PX -0.16119 -0.34371 0.13384 0.01879 0.10285 8 3PY 1.38271 -0.31123 0.32664 -0.00331 0.27395 9 3PZ -0.97339 -0.63015 0.45365 0.03586 0.48314 10 4XX 0.00474 -0.24463 0.22837 0.06159 -0.06874 11 4YY -0.64542 0.23490 -0.28346 0.04532 -0.22536 12 4ZZ 0.62294 -0.15395 0.09400 0.01963 -0.19196 13 4XY -0.13858 -0.05693 0.14535 -0.01291 0.00190 14 4XZ 0.18790 -0.05263 0.07174 -0.02766 -0.03250 15 4YZ -0.36675 -0.47017 0.54588 0.00452 0.02981 16 2 C 1S 0.00653 0.05214 -0.02009 0.02128 0.00029 17 2S -0.09691 0.35701 0.32857 -0.35009 -0.48754 18 2PX -0.12175 0.00974 0.02296 0.00070 -0.00826 19 2PY 0.12837 0.00595 -0.09202 0.01532 0.00346 20 2PZ -0.31020 -0.10856 0.17197 0.01097 0.03412 21 3S -0.71206 -2.19386 0.31317 0.34435 1.33316 22 3PX -0.58022 0.09663 -0.21532 -0.02619 0.03070 23 3PY 0.20482 1.00317 -0.07214 -0.22752 -0.79765 24 3PZ -1.32172 0.06934 0.12062 -0.14607 -0.02974 25 4XX 0.20200 -0.04300 -0.10825 0.15653 0.15439 26 4YY -0.06415 0.29910 -0.37341 0.12156 0.12476 27 4ZZ -0.21664 -0.32917 0.32807 0.15165 0.17942 28 4XY 0.24065 0.02023 0.00164 0.00231 -0.00903 29 4XZ 0.06497 -0.27472 0.27250 0.01694 0.08268 30 4YZ 0.56787 -0.01053 -0.00970 0.02036 -0.01425 31 3 C 1S -0.00653 -0.05214 0.02010 0.02128 -0.00058 32 2S 0.09690 -0.35703 -0.32859 -0.35012 0.48931 33 2PX 0.12177 -0.00975 -0.02299 0.00069 0.00822 34 2PY 0.12836 0.00597 -0.09202 -0.01532 0.00357 35 2PZ 0.31020 0.10858 -0.17197 0.01096 -0.03401 36 3S 0.71212 2.19391 -0.31328 0.34433 -1.33237 37 3PX 0.58024 -0.09652 0.21529 -0.02614 -0.03084 38 3PY 0.20475 1.00321 -0.07219 0.22751 -0.79761 39 3PZ 1.32173 -0.06932 -0.12059 -0.14602 0.02959 40 4XX -0.20194 0.04296 0.10825 0.15655 -0.15538 41 4YY 0.06412 -0.29909 0.37344 0.12158 -0.12593 42 4ZZ 0.21661 0.32922 -0.32807 0.15167 -0.18029 43 4XY 0.24068 0.02020 0.00168 -0.00231 -0.00912 44 4XZ -0.06492 0.27475 -0.27251 0.01694 -0.08251 45 4YZ 0.56789 -0.01056 -0.00967 -0.02035 -0.01425 46 4 C 1S 0.00194 0.03546 -0.04249 0.01061 0.02400 47 2S -0.01621 -0.24354 -0.02641 -0.10549 -0.29612 48 2PX 0.06401 0.00054 -0.00423 0.01506 -0.03564 49 2PY 0.40656 -0.03705 0.05012 -0.00437 0.02151 50 2PZ 0.24605 0.10814 -0.05050 0.02215 -0.05309 51 3S -0.21729 -1.38558 1.17616 -0.05919 0.98229 52 3PX 0.16135 0.34369 -0.13382 0.01879 -0.10270 53 3PY 1.38271 -0.31128 0.32667 0.00331 0.27384 54 3PZ 0.97340 0.63020 -0.45364 0.03589 -0.48296 55 4XX -0.00478 0.24463 -0.22836 0.06161 0.06698 56 4YY 0.64547 -0.23488 0.28342 0.04533 0.22369 57 4ZZ -0.62295 0.15393 -0.09400 0.01964 0.19016 58 4XY -0.13850 -0.05700 0.14542 0.01290 0.00193 59 4XZ -0.18796 0.05258 -0.07166 -0.02766 0.03248 60 4YZ -0.36669 -0.47021 0.54590 -0.00452 0.02982 61 5 H 1S -0.00507 0.21479 -0.21438 0.00762 0.02697 62 2S 0.02162 0.06655 0.00720 -0.00076 -0.14060 63 6 H 1S 0.00508 -0.21479 0.21438 0.00762 -0.02678 64 2S -0.02161 -0.06655 -0.00720 -0.00076 0.14014 65 7 C 1S -0.00367 -0.05434 -0.03781 0.00128 -0.08533 66 2S -0.00777 -0.11720 -0.14651 0.15161 0.85998 67 2PX -0.01490 0.28903 0.27624 -0.06702 -0.15711 68 2PY -0.01928 0.18228 0.14679 -0.04211 0.10561 69 2PZ -0.00819 0.16428 0.12544 0.02321 -0.05910 70 3S 0.26704 2.62469 2.08961 -0.95623 -2.92225 71 3PX 0.17790 0.84816 0.76530 -0.33903 -1.42633 72 3PY -0.16198 -0.37617 -0.22305 -0.07599 0.59853 73 3PZ 0.15792 1.38009 1.23364 -0.43851 -1.69743 74 4XX -0.01335 0.19932 0.17159 0.01438 -0.47095 75 4YY 0.04304 -0.19540 -0.14093 -0.01770 -0.52987 76 4ZZ -0.02465 -0.01160 0.04006 0.01132 -0.40024 77 4XY 0.08450 0.33232 0.31362 0.07761 0.00814 78 4XZ -0.00132 0.36045 0.34540 -0.05412 -0.15231 79 4YZ 0.10921 0.27008 0.22164 0.06952 0.01166 80 8 H 1S 0.08593 0.13716 0.10028 0.08416 0.01886 81 2S 0.01992 0.20334 0.21251 -0.07801 -0.50156 82 9 C 1S 0.00367 0.05433 0.03780 0.00128 0.08489 83 2S 0.00776 0.11714 0.14645 0.15155 -0.85698 84 2PX 0.01488 -0.28903 -0.27624 -0.06702 0.15695 85 2PY -0.01927 0.18229 0.14681 0.04210 0.10579 86 2PZ 0.00817 -0.16429 -0.12545 0.02322 0.05905 87 3S -0.26714 -2.62458 -2.08950 -0.95635 2.92292 88 3PX -0.17791 -0.84814 -0.76531 -0.33913 1.42629 89 3PY -0.16193 -0.37610 -0.22303 0.07599 0.59842 90 3PZ -0.15796 -1.38008 -1.23364 -0.43856 1.69726 91 4XX 0.01332 -0.19930 -0.17159 0.01441 0.46907 92 4YY -0.04304 0.19538 0.14090 -0.01767 0.52825 93 4ZZ 0.02467 0.01160 -0.04005 0.01134 0.39846 94 4XY 0.08451 0.33233 0.31365 -0.07761 0.00816 95 4XZ 0.00129 -0.36043 -0.34539 -0.05412 0.15223 96 4YZ 0.10922 0.27009 0.22164 -0.06954 0.01167 97 10 H 1S -0.08593 -0.13716 -0.10028 0.08416 -0.01865 98 2S -0.01992 -0.20336 -0.21254 -0.07802 0.50118 99 11 H 1S -0.01990 0.12499 -0.16481 -0.01643 0.00060 100 2S 0.04839 0.11956 0.09069 0.10145 -0.20462 101 12 H 1S 0.01989 -0.12499 0.16481 -0.01642 -0.00043 102 2S -0.04839 -0.11955 -0.09070 0.10146 0.20436 103 13 C 1S -0.00079 0.04247 -0.01462 -0.00349 0.01382 104 2S 0.02985 0.23153 0.15365 0.15359 -0.52899 105 2PX 0.07579 -0.06199 0.06472 -0.01318 -0.00693 106 2PY -0.12478 0.03602 -0.03853 0.02596 0.00339 107 2PZ 0.08795 -0.08293 0.04309 -0.02070 0.05048 108 3S 0.15507 -1.84668 0.02714 -0.26550 1.18600 109 3PX 0.49724 -0.57175 -0.12106 -0.15412 0.62682 110 3PY -0.75723 -0.29857 -0.13934 0.01249 0.38949 111 3PZ 0.25186 -0.29494 0.04196 -0.08370 0.13360 112 4XX 0.18932 -0.02240 0.00559 -0.07038 0.17041 113 4YY -0.36486 -0.03022 0.00693 -0.03277 0.20753 114 4ZZ 0.18383 0.05648 -0.13579 -0.05667 0.18826 115 4XY -0.07612 0.15436 -0.18496 0.01805 -0.00117 116 4XZ 0.22095 -0.11093 0.06751 -0.04177 0.05872 117 4YZ -0.09475 0.12343 -0.17090 0.00163 -0.00198 118 14 H 1S -0.02204 0.07025 0.10051 0.03223 -0.12400 119 2S -0.02854 0.04624 -0.10961 -0.02982 0.03691 120 15 H 1S 0.01129 0.01645 0.00715 0.00452 -0.00944 121 2S 0.03330 -0.02634 -0.06464 -0.02362 0.18361 122 16 C 1S 0.00079 -0.04247 0.01461 -0.00349 -0.01427 123 2S -0.02982 -0.23154 -0.15364 0.15362 0.53182 124 2PX -0.07580 0.06200 -0.06472 -0.01318 0.00694 125 2PY -0.12477 0.03601 -0.03852 -0.02595 0.00332 126 2PZ -0.08794 0.08293 -0.04307 -0.02070 -0.05048 127 3S -0.15508 1.84668 -0.02709 -0.26554 -1.18483 128 3PX -0.49731 0.57176 0.12106 -0.15413 -0.62706 129 3PY -0.75717 -0.29862 -0.13934 -0.01250 0.38963 130 3PZ -0.25189 0.29487 -0.04196 -0.08370 -0.13367 131 4XX -0.18936 0.02244 -0.00564 -0.07040 -0.17222 132 4YY 0.36486 0.03018 -0.00690 -0.03278 -0.20908 133 4ZZ -0.18381 -0.05649 0.13579 -0.05668 -0.19002 134 4XY -0.07607 0.15435 -0.18495 -0.01805 -0.00115 135 4XZ -0.22096 0.11093 -0.06752 -0.04177 -0.05872 136 4YZ -0.09469 0.12341 -0.17089 -0.00162 -0.00195 137 17 H 1S 0.02203 -0.07025 -0.10051 0.03223 0.12419 138 2S 0.02853 -0.04625 0.10961 -0.02981 -0.03730 139 18 H 1S -0.01129 -0.01645 -0.00715 0.00452 0.00963 140 2S -0.03330 0.02635 0.06464 -0.02361 -0.18414 141 19 O 1S 0.00818 -0.00901 -0.00163 -0.39384 -0.40280 142 2S 0.02819 0.37935 0.31932 -0.40220 -0.63411 143 2PX 0.02230 -0.01399 -0.00488 0.04679 0.04920 144 2PY -0.00407 0.02351 0.02236 0.13945 0.16611 145 2PZ 0.00995 0.01889 0.01591 0.04423 0.03965 146 3S -0.23015 -1.26420 -1.14222 4.81421 5.56343 147 3PX -0.00839 1.19520 1.04472 -0.11559 -0.85428 148 3PY 0.05891 0.01981 0.00977 -0.97376 -0.87180 149 3PZ 0.01639 0.65573 0.58362 -0.16608 -0.61643 150 4XX -0.00292 -0.35197 -0.29756 -1.26865 -1.15537 151 4YY 0.03985 0.25958 0.24331 -1.17525 -1.26448 152 4ZZ 0.00589 -0.19255 -0.14273 -1.33759 -1.38028 153 4XY 0.03955 -0.36815 -0.32381 -0.09147 0.14421 154 4XZ -0.03675 -0.33617 -0.30744 0.08597 0.24444 155 4YZ 0.02817 -0.19803 -0.16597 -0.00702 0.11720 156 20 O 1S -0.00818 0.00901 0.00163 -0.39388 0.40269 157 2S -0.02821 -0.37931 -0.31929 -0.40224 0.63387 158 2PX -0.02230 0.01398 0.00487 0.04679 -0.04930 159 2PY -0.00406 0.02352 0.02237 -0.13947 0.16607 160 2PZ -0.00995 -0.01890 -0.01592 0.04423 -0.03967 161 3S 0.23022 1.26412 1.14217 4.81468 -5.56173 162 3PX 0.00831 -1.19517 -1.04472 -0.11560 0.85421 163 3PY 0.05889 0.01981 0.00978 0.97384 -0.87133 164 3PZ -0.01644 -0.65574 -0.58364 -0.16606 0.61620 165 4XX 0.00294 0.35195 0.29754 -1.26879 1.15516 166 4YY -0.03989 -0.25958 -0.24332 -1.17538 1.26414 167 4ZZ -0.00588 0.19256 0.14274 -1.33773 1.37999 168 4XY 0.03952 -0.36816 -0.32383 0.09147 0.14412 169 4XZ 0.03678 0.33616 0.30744 0.08598 -0.24423 170 4YZ 0.02814 -0.19807 -0.16602 0.00703 0.11709 171 21 C 1S 0.00000 0.00000 0.00000 -0.12394 0.00008 172 2S 0.00000 0.00001 0.00001 0.95557 -0.00026 173 2PX -0.00001 -0.00001 -0.00001 0.16550 0.00003 174 2PY 0.05140 -0.24428 -0.21416 0.00000 -0.05153 175 2PZ 0.00000 -0.00001 -0.00001 0.08559 0.00001 176 3S 0.00005 0.00003 0.00005 -2.06869 -0.00101 177 3PX -0.00001 -0.00001 -0.00001 0.78673 0.00026 178 3PY 0.04748 -0.62907 -0.54784 0.00003 -0.38788 179 3PZ 0.00000 -0.00004 -0.00004 0.18743 0.00020 180 4XX 0.00000 0.00001 0.00000 -0.59085 0.00020 181 4YY 0.00001 -0.00002 -0.00001 -0.37871 0.00026 182 4ZZ -0.00001 0.00000 0.00000 -0.54382 0.00025 183 4XY -0.03208 0.31440 0.27704 0.00001 -0.11058 184 4XZ 0.00000 0.00001 0.00001 -0.03177 -0.00005 185 4YZ 0.00782 0.13881 0.12347 0.00000 -0.00789 186 22 H 1S 0.00000 0.00000 -0.00001 0.21768 0.00004 187 2S 0.00000 -0.00001 -0.00001 -0.05423 0.00011 188 23 H 1S 0.00000 0.00000 0.00000 0.24393 0.00001 189 2S 0.00000 0.00001 0.00001 0.04118 0.00005 181 182 183 184 185 V V V V V Eigenvalues -- 4.12773 4.22311 4.28837 4.36076 4.37990 1 1 C 1S -0.19027 0.18105 -0.13467 0.18648 0.20249 2 2S 1.30238 -0.98144 0.76659 -0.99271 -1.24506 3 2PX -0.01595 -0.02948 -0.00633 0.02437 0.02509 4 2PY -0.05780 0.05011 -0.03796 0.02336 -0.15014 5 2PZ -0.00254 -0.11868 0.06639 -0.06852 -0.03161 6 3S 0.42905 -0.86331 0.39943 -0.65982 -0.31023 7 3PX 0.04806 0.03734 0.01642 -0.04638 -0.23231 8 3PY 0.06448 -0.04973 -0.01281 0.00366 0.07478 9 3PZ 0.06418 0.23151 -0.07158 0.11524 -0.35731 10 4XX -0.74214 0.69632 -0.51560 0.70863 0.78039 11 4YY -0.70158 0.61143 -0.47292 0.63309 0.97474 12 4ZZ -0.76222 0.75271 -0.54276 0.71417 0.76630 13 4XY -0.00399 -0.02521 -0.00237 0.01240 0.02200 14 4XZ -0.01008 0.01210 -0.02128 0.03392 -0.00280 15 4YZ 0.00253 -0.04905 0.01557 0.00419 -0.01326 16 2 C 1S -0.10300 -0.11084 0.00691 0.03336 0.19968 17 2S 0.63308 0.56300 -0.06320 -0.05359 -0.75222 18 2PX -0.02044 -0.05659 -0.00892 -0.00104 0.02358 19 2PY -0.04704 0.03489 -0.02492 0.01995 -0.05241 20 2PZ 0.05367 -0.12199 0.04170 -0.05464 -0.08300 21 3S 0.21362 0.58938 -0.18205 -0.07790 -1.41501 22 3PX -0.02624 0.18218 0.07262 -0.08900 0.07504 23 3PY -0.01169 -0.05868 -0.00190 0.01340 0.65987 24 3PZ -0.05898 0.21455 0.05953 0.09838 -0.04535 25 4XX -0.35827 -0.33486 0.04024 0.04437 0.69413 26 4YY -0.40619 -0.44941 0.03333 0.11996 0.64311 27 4ZZ -0.28621 -0.45928 0.10198 0.00870 0.55252 28 4XY 0.03073 0.04266 -0.02453 0.02965 -0.02059 29 4XZ 0.07295 0.01761 0.01908 0.00584 -0.10664 30 4YZ -0.00646 0.11336 -0.04781 0.03081 0.03357 31 3 C 1S -0.10301 -0.11084 0.00690 0.03330 -0.19978 32 2S 0.63197 0.56291 -0.06312 -0.05335 0.75277 33 2PX -0.02045 -0.05660 -0.00892 -0.00105 -0.02357 34 2PY 0.04703 -0.03488 0.02491 -0.01997 -0.05244 35 2PZ 0.05376 -0.12199 0.04171 -0.05464 0.08301 36 3S 0.21698 0.58955 -0.18198 -0.07747 1.41562 37 3PX -0.02615 0.18217 0.07259 -0.08902 -0.07498 38 3PY 0.01368 0.05879 0.00191 -0.01320 0.65996 39 3PZ -0.05904 0.21456 0.05948 0.09839 0.04528 40 4XX -0.35795 -0.33483 0.04018 0.04418 -0.69451 41 4YY -0.40592 -0.44937 0.03326 0.11978 -0.64350 42 4ZZ -0.28581 -0.45923 0.10193 0.00852 -0.55292 43 4XY -0.03072 -0.04268 0.02453 -0.02966 -0.02057 44 4XZ 0.07317 0.01762 0.01909 0.00586 0.10661 45 4YZ 0.00649 -0.11337 0.04780 -0.03082 0.03355 46 4 C 1S -0.19034 0.18105 -0.13468 0.18645 -0.20251 47 2S 1.30319 -0.98141 0.76665 -0.99257 1.24517 48 2PX -0.01586 -0.02948 -0.00633 0.02436 -0.02511 49 2PY 0.05773 -0.05011 0.03795 -0.02339 -0.15017 50 2PZ -0.00241 -0.11867 0.06639 -0.06853 0.03159 51 3S 0.42661 -0.86348 0.39948 -0.65988 0.31021 52 3PX 0.04831 0.03739 0.01643 -0.04631 0.23235 53 3PY -0.06517 0.04968 0.01279 -0.00366 0.07478 54 3PZ 0.06540 0.23161 -0.07159 0.11534 0.35732 55 4XX -0.74234 0.69633 -0.51564 0.70854 -0.78048 56 4YY -0.70220 0.61141 -0.47297 0.63299 -0.97482 57 4ZZ -0.76273 0.75269 -0.54279 0.71410 -0.76636 58 4XY 0.00399 0.02520 0.00237 -0.01240 0.02198 59 4XZ -0.01017 0.01210 -0.02128 0.03392 0.00279 60 4YZ -0.00261 0.04904 -0.01556 -0.00419 -0.01322 61 5 H 1S 0.07590 -0.05786 0.06028 -0.08990 -0.04489 62 2S -0.19363 0.08323 -0.09691 0.16684 0.26635 63 6 H 1S 0.07597 -0.05786 0.06028 -0.08990 0.04491 64 2S -0.19399 0.08320 -0.09693 0.16679 -0.26637 65 7 C 1S -0.18293 0.10058 0.09059 -0.27579 0.12025 66 2S 1.20680 -0.54856 -0.32803 1.45129 -0.95890 67 2PX -0.05551 0.00614 0.00602 -0.02185 0.01401 68 2PY -0.07574 0.05435 -0.01796 -0.04593 -0.08730 69 2PZ -0.02618 -0.00176 0.03050 -0.09477 0.02035 70 3S 0.35766 -0.35452 -0.20582 1.13134 -0.45533 71 3PX -0.00629 0.20481 -0.06655 -0.03544 -0.26320 72 3PY 0.02682 -0.09968 0.20189 0.04244 -0.03001 73 3PZ -0.07668 0.15665 -0.12818 0.19988 0.05419 74 4XX -0.75688 0.37136 0.27088 -1.08522 0.58683 75 4YY -0.66427 0.34405 0.26063 -0.94490 0.65255 76 4ZZ -0.73853 0.40176 0.32027 -1.06020 0.53444 77 4XY -0.02145 0.03175 0.01097 -0.03347 0.03563 78 4XZ -0.03273 0.05196 -0.02879 -0.05812 0.01303 79 4YZ 0.00119 0.01904 -0.02274 0.00515 0.00504 80 8 H 1S 0.08548 -0.01538 -0.08031 0.09932 -0.05366 81 2S -0.17824 0.25296 -0.01527 -0.23742 0.12478 82 9 C 1S -0.18316 0.10057 0.09059 -0.27585 -0.12015 83 2S 1.20908 -0.54847 -0.32803 1.45168 0.95844 84 2PX -0.05592 0.00612 0.00601 -0.02187 -0.01403 85 2PY 0.07546 -0.05436 0.01796 0.04590 -0.08731 86 2PZ -0.02633 -0.00177 0.03050 -0.09478 -0.02032 87 3S 0.35029 -0.35484 -0.20590 1.13163 0.45473 88 3PX -0.00991 0.20459 -0.06657 -0.03529 0.26318 89 3PY -0.02832 0.09962 -0.20191 -0.04238 -0.02991 90 3PZ -0.08101 0.15643 -0.12820 0.19992 -0.05431 91 4XX -0.75813 0.37131 0.27089 -1.08546 -0.58646 92 4YY -0.66568 0.34400 0.26063 -0.94517 -0.65222 93 4ZZ -0.73959 0.40171 0.32027 -1.06043 -0.53408 94 4XY 0.02144 -0.03175 -0.01097 0.03348 0.03561 95 4XZ -0.03312 0.05194 -0.02879 -0.05812 -0.01301 96 4YZ -0.00121 -0.01904 0.02273 -0.00513 0.00503 97 10 H 1S 0.08553 -0.01538 -0.08031 0.09934 0.05365 98 2S -0.17952 0.25290 -0.01528 -0.23744 -0.12467 99 11 H 1S 0.05965 0.04749 0.00786 -0.02033 0.08245 100 2S -0.08673 -0.12400 0.01697 0.03337 0.05225 101 12 H 1S 0.05965 0.04749 0.00785 -0.02035 -0.08242 102 2S -0.08724 -0.12404 0.01699 0.03335 -0.05232 103 13 C 1S -0.16668 -0.27397 -0.01260 0.03683 -0.14549 104 2S 1.05929 1.43493 0.08071 -0.21189 0.92144 105 2PX 0.00380 -0.02895 -0.00403 0.03259 -0.03210 106 2PY 0.02773 0.00366 0.00605 -0.00004 -0.04600 107 2PZ -0.00017 -0.01929 0.01523 -0.02699 -0.00130 108 3S 0.45026 1.16024 0.14625 -0.11260 0.17922 109 3PX -0.08748 0.06490 0.03718 -0.07532 -0.10586 110 3PY -0.03873 -0.08216 -0.05333 0.01182 -0.05403 111 3PZ -0.04855 0.02893 -0.03544 0.11938 -0.31037 112 4XX -0.67075 -1.04078 -0.04525 0.13863 -0.58020 113 4YY -0.57909 -0.90593 -0.04684 0.13123 -0.66256 114 4ZZ -0.66532 -1.02846 -0.05438 0.14421 -0.54391 115 4XY -0.00557 -0.02544 -0.00111 0.01229 -0.02347 116 4XZ 0.00019 0.03210 -0.01159 0.01207 0.02703 117 4YZ -0.00893 -0.00801 -0.00244 0.00568 -0.03009 118 14 H 1S 0.06655 0.07180 -0.00420 0.00008 0.02483 119 2S -0.15159 -0.27592 -0.06140 0.13368 -0.20281 120 15 H 1S 0.06815 0.08770 -0.00115 -0.02107 0.08580 121 2S -0.19246 -0.25766 0.00879 -0.04889 -0.15903 122 16 C 1S -0.16664 -0.27396 -0.01259 0.03689 0.14555 123 2S 1.05792 1.43480 0.08071 -0.21228 -0.92171 124 2PX 0.00377 -0.02895 -0.00403 0.03260 0.03210 125 2PY -0.02774 -0.00366 -0.00605 0.00003 -0.04599 126 2PZ -0.00005 -0.01928 0.01523 -0.02699 0.00132 127 3S 0.45317 1.16042 0.14626 -0.11277 -0.17961 128 3PX -0.08590 0.06500 0.03721 -0.07528 0.10585 129 3PY 0.03776 0.08208 0.05336 -0.01183 -0.05408 130 3PZ -0.04823 0.02897 -0.03544 0.11949 0.31025 131 4XX -0.67030 -1.04071 -0.04524 0.13887 0.58041 132 4YY -0.57853 -0.90587 -0.04683 0.13151 0.66274 133 4ZZ -0.66482 -1.02840 -0.05438 0.14444 0.54412 134 4XY 0.00558 0.02545 0.00111 -0.01230 -0.02344 135 4XZ 0.00033 0.03212 -0.01159 0.01207 -0.02702 136 4YZ 0.00894 0.00801 0.00244 -0.00569 -0.03005 137 17 H 1S 0.06624 0.07178 -0.00420 0.00006 -0.02483 138 2S -0.15149 -0.27590 -0.06141 0.13377 0.20280 139 18 H 1S 0.06813 0.08769 -0.00115 -0.02110 -0.08580 140 2S -0.19198 -0.25763 0.00879 -0.04882 0.15912 141 19 O 1S -0.03017 0.02760 0.08774 0.05963 -0.09837 142 2S -0.07636 0.07152 -0.03063 0.03474 -0.08394 143 2PX -0.04510 0.03053 0.04020 -0.03316 0.03982 144 2PY 0.01078 -0.00974 -0.06794 -0.05891 0.05578 145 2PZ -0.01368 0.00787 0.01264 -0.02924 0.01996 146 3S 0.51640 -0.50815 -0.92911 -0.87235 1.11697 147 3PX -0.01334 0.04616 0.04698 0.07122 -0.00080 148 3PY -0.16904 0.13673 -0.07219 0.02219 -0.12714 149 3PZ -0.07417 0.05811 0.05943 -0.04047 -0.01703 150 4XX -0.04432 0.05037 0.32259 0.29625 -0.36382 151 4YY -0.09351 0.09549 0.51935 0.26068 -0.33370 152 4ZZ -0.06740 0.06976 0.22716 0.23742 -0.36670 153 4XY 0.04587 -0.04977 -0.18210 -0.03610 -0.02551 154 4XZ 0.08191 -0.05308 0.02572 0.12286 -0.04395 155 4YZ 0.04623 -0.03489 -0.07192 0.03688 -0.02140 156 20 O 1S -0.03118 0.02754 0.08773 0.05966 0.09831 157 2S -0.07797 0.07142 -0.03064 0.03478 0.08386 158 2PX -0.04498 0.03055 0.04020 -0.03318 -0.03980 159 2PY -0.01120 0.00971 0.06794 0.05894 0.05575 160 2PZ -0.01358 0.00788 0.01264 -0.02925 -0.01995 161 3S 0.53041 -0.50736 -0.92907 -0.87281 -1.11620 162 3PX -0.01552 0.04602 0.04697 0.07124 0.00071 163 3PY 0.17124 -0.13661 0.07220 -0.02224 -0.12707 164 3PZ -0.07574 0.05801 0.05942 -0.04046 0.01699 165 4XX -0.04720 0.05021 0.32259 0.29638 0.36363 166 4YY -0.09667 0.09530 0.51933 0.26080 0.33351 167 4ZZ -0.07086 0.06956 0.22716 0.23756 0.36651 168 4XY -0.04624 0.04976 0.18210 0.03609 -0.02551 169 4XZ 0.08253 -0.05305 0.02574 0.12289 0.04392 170 4YZ -0.04653 0.03487 0.07194 -0.03689 -0.02138 171 21 C 1S 0.06786 -0.06137 -0.42861 -0.17071 0.00002 172 2S -0.26748 0.31226 2.39258 1.13145 -0.00013 173 2PX 0.01373 0.00848 0.14972 0.07004 0.00000 174 2PY 0.00007 0.00000 0.00000 0.00000 -0.00601 175 2PZ 0.00851 -0.01773 0.07127 0.00905 0.00000 176 3S -0.74308 0.52693 2.26341 0.82192 -0.00017 177 3PX 0.18674 -0.12179 -0.01980 0.02609 0.00001 178 3PY 0.00048 0.00002 0.00000 -0.00004 -0.17736 179 3PZ 0.13631 0.02831 -0.14155 0.17693 -0.00001 180 4XX 0.20194 -0.22602 -1.67872 -0.75753 0.00008 181 4YY 0.24019 -0.23771 -1.86088 -0.78521 0.00010 182 4ZZ 0.23530 -0.22887 -1.60922 -0.67919 0.00007 183 4XY 0.00014 0.00001 0.00000 -0.00001 -0.03134 184 4XZ -0.03820 0.01921 -0.03401 -0.05071 0.00001 185 4YZ 0.00001 0.00000 -0.00001 -0.00001 -0.01151 186 22 H 1S 0.02021 0.01060 0.05892 0.05652 0.00000 187 2S 0.08296 -0.03973 -0.53081 -0.14942 0.00003 188 23 H 1S 0.00294 -0.00865 0.09799 0.01490 0.00000 189 2S 0.05664 -0.11186 -0.43833 -0.26355 0.00003 186 187 188 189 V V V V Eigenvalues -- 4.44862 4.50900 4.60325 4.87095 1 1 C 1S 0.01474 -0.22772 0.18753 0.02363 2 2S -0.07436 1.10174 -0.87612 -0.19529 3 2PX -0.03169 0.02201 -0.00767 -0.03081 4 2PY 0.08353 0.08455 -0.07765 0.04056 5 2PZ -0.11329 0.12293 -0.10414 -0.02169 6 3S -0.55708 2.39781 -1.65088 -2.53666 7 3PX 0.04403 -0.12172 0.00212 0.46807 8 3PY -0.08348 -0.40540 0.52390 0.14016 9 3PZ 0.18045 -0.68161 0.22435 1.21914 10 4XX 0.06708 -0.82485 0.66262 0.08836 11 4YY 0.09208 -1.03229 0.86150 0.19234 12 4ZZ 0.16954 -0.87007 0.71327 0.20342 13 4XY -0.02653 0.03945 0.02523 -0.04574 14 4XZ 0.03533 -0.02943 0.03319 0.02864 15 4YZ -0.13439 0.09299 -0.08397 -0.13415 16 2 C 1S -0.32497 0.08609 -0.02303 -0.39277 17 2S 1.72565 -0.30512 0.55067 0.87375 18 2PX -0.00028 0.02470 -0.00171 -0.04531 19 2PY 0.10205 -0.06428 0.03233 0.21922 20 2PZ -0.01356 0.08250 -0.04366 -0.00578 21 3S 2.16797 -0.90248 0.12167 5.51928 22 3PX 0.01953 -0.15425 -0.31108 0.05234 23 3PY -0.23912 0.30465 -0.00220 -2.02324 24 3PZ -0.10248 -0.27109 -0.03782 0.03702 25 4XX -1.23489 0.21719 -0.24299 -1.19474 26 4YY -1.24409 0.31264 -0.19390 -1.21158 27 4ZZ -1.34431 0.40324 -0.32835 -1.30167 28 4XY -0.03541 -0.04848 0.05221 -0.04596 29 4XZ -0.10945 -0.03197 -0.03954 -0.05687 30 4YZ 0.01719 -0.10897 0.02983 0.00119 31 3 C 1S -0.32490 -0.08609 0.02297 0.39277 32 2S 1.72548 0.30513 -0.55031 -0.87385 33 2PX -0.00028 -0.02471 0.00169 0.04536 34 2PY -0.10203 -0.06428 0.03231 0.21923 35 2PZ -0.01359 -0.08249 0.04367 0.00577 36 3S 2.16743 0.90245 -0.12128 -5.51914 37 3PX 0.01949 0.15430 0.31102 -0.05245 38 3PY 0.23895 0.30463 -0.00221 -2.02331 39 3PZ -0.10247 0.27112 0.03780 -0.03705 40 4XX -1.23466 -0.21721 0.24272 1.19481 41 4YY -1.24388 -0.31264 0.19365 1.21159 42 4ZZ -1.34416 -0.40324 0.32808 1.30171 43 4XY 0.03540 -0.04848 0.05221 -0.04595 44 4XZ -0.10949 0.03195 0.03955 0.05685 45 4YZ -0.01718 -0.10896 0.02981 0.00119 46 4 C 1S 0.01484 0.22770 -0.18752 -0.02365 47 2S -0.07489 -1.10164 0.87608 0.19533 48 2PX -0.03169 -0.02201 0.00766 0.03083 49 2PY -0.08347 0.08455 -0.07767 0.04056 50 2PZ -0.11331 -0.12291 0.10411 0.02171 51 3S -0.55751 -2.39773 1.65072 2.53675 52 3PX 0.04398 0.12168 -0.00207 -0.46811 53 3PY 0.08332 -0.40540 0.52392 0.14026 54 3PZ 0.18039 0.68156 -0.22429 -1.21919 55 4XX 0.06745 0.82477 -0.66257 -0.08842 56 4YY 0.09253 1.03220 -0.86146 -0.19239 57 4ZZ 0.16990 0.86999 -0.71321 -0.20348 58 4XY 0.02652 0.03948 0.02521 -0.04575 59 4XZ 0.03535 0.02944 -0.03318 -0.02866 60 4YZ 0.13441 0.09299 -0.08395 -0.13414 61 5 H 1S 0.02604 0.05785 -0.05290 -0.00953 62 2S 0.00580 -0.03003 0.10347 -0.20092 63 6 H 1S 0.02601 -0.05783 0.05290 0.00955 64 2S 0.00589 0.03002 -0.10346 0.20093 65 7 C 1S 0.03358 -0.04657 -0.31065 0.18579 66 2S 0.05317 0.23162 1.25881 -0.07121 67 2PX -0.01409 0.00468 0.00586 -0.07539 68 2PY -0.01684 0.02112 0.14751 -0.04653 69 2PZ 0.00968 0.02965 -0.10663 0.04507 70 3S -0.59259 0.11323 3.68968 -4.80619 71 3PX -0.01159 -0.53491 0.13456 -0.43912 72 3PY -0.09402 0.21273 -0.93525 1.07440 73 3PZ -0.24079 -0.51674 0.73556 -1.72949 74 4XX 0.03745 -0.17790 -1.10347 0.39257 75 4YY 0.07345 -0.23344 -1.31697 0.58793 76 4ZZ 0.07167 -0.17558 -1.09349 0.47052 77 4XY 0.02966 -0.01088 0.00411 -0.00300 78 4XZ 0.01270 -0.05356 -0.02105 -0.01953 79 4YZ -0.01694 -0.02537 -0.05679 0.02250 80 8 H 1S 0.02198 -0.08372 0.05169 0.00399 81 2S -0.00226 -0.33549 -0.08731 -0.23156 82 9 C 1S 0.03356 0.04660 0.31062 -0.18577 83 2S 0.05319 -0.23175 -1.25868 0.07126 84 2PX -0.01412 -0.00469 -0.00586 0.07541 85 2PY 0.01683 0.02112 0.14752 -0.04651 86 2PZ 0.00966 -0.02963 0.10663 -0.04507 87 3S -0.59239 -0.11335 -3.68949 4.80591 88 3PX -0.01181 0.53489 -0.13456 0.43914 89 3PY 0.09409 0.21271 -0.93526 1.07433 90 3PZ -0.24080 0.51671 -0.73565 1.72949 91 4XX 0.03739 0.17802 1.10336 -0.39258 92 4YY 0.07336 0.23354 1.31687 -0.58791 93 4ZZ 0.07161 0.17568 1.09338 -0.47047 94 4XY -0.02966 -0.01088 0.00411 -0.00301 95 4XZ 0.01267 0.05356 0.02105 0.01955 96 4YZ 0.01694 -0.02536 -0.05677 0.02250 97 10 H 1S 0.02198 0.08371 -0.05170 -0.00399 98 2S -0.00230 0.33552 0.08724 0.23159 99 11 H 1S 0.06097 0.02979 -0.02732 -0.05777 100 2S -0.29864 -0.01813 0.01168 -0.08156 101 12 H 1S 0.06099 -0.02979 0.02734 0.05775 102 2S -0.29865 0.01813 -0.01175 0.08150 103 13 C 1S 0.15491 -0.29140 -0.11659 -0.17101 104 2S -0.79128 1.32780 0.58125 0.43148 105 2PX 0.05395 -0.05424 -0.04242 0.02025 106 2PY -0.02485 -0.05014 -0.01610 0.00945 107 2PZ 0.05704 -0.03210 -0.00605 -0.00108 108 3S -1.21267 2.29870 1.01364 3.92814 109 3PX -0.17614 0.15610 0.15125 0.65367 110 3PY 0.10619 0.32363 0.04779 0.64185 111 3PZ -0.15408 -0.00267 -0.05636 0.74958 112 4XX 0.63469 -1.02469 -0.43293 -0.51977 113 4YY 0.53359 -1.17942 -0.50570 -0.59562 114 4ZZ 0.65546 -1.01245 -0.42340 -0.54990 115 4XY -0.08113 0.00040 0.03829 0.09695 116 4XZ 0.08049 0.02239 -0.03037 -0.06908 117 4YZ -0.07657 0.02102 -0.00169 0.09883 118 14 H 1S -0.01555 -0.01870 -0.01554 -0.11007 119 2S 0.16939 -0.32373 -0.21104 -0.09261 120 15 H 1S -0.00551 0.02202 0.00317 -0.13585 121 2S 0.14802 -0.27658 -0.04653 -0.15716 122 16 C 1S 0.15485 0.29140 0.11662 0.17101 123 2S -0.79090 -1.32781 -0.58140 -0.43147 124 2PX 0.05393 0.05424 0.04243 -0.02025 125 2PY 0.02486 -0.05014 -0.01611 0.00946 126 2PZ 0.05703 0.03211 0.00605 0.00108 127 3S -1.21239 -2.29870 -1.01394 -3.92811 128 3PX -0.17615 -0.15607 -0.15132 -0.65368 129 3PY -0.10621 0.32366 0.04776 0.64192 130 3PZ -0.15418 0.00267 0.05635 -0.74946 131 4XX 0.63446 1.02470 0.43307 0.51977 132 4YY 0.53328 1.17944 0.50580 0.59559 133 4ZZ 0.65521 1.01247 0.42354 0.54990 134 4XY 0.08112 0.00041 0.03831 0.09695 135 4XZ 0.08051 -0.02239 0.03039 0.06910 136 4YZ 0.07656 0.02104 -0.00167 0.09882 137 17 H 1S -0.01554 0.01870 0.01554 0.11007 138 2S 0.16929 0.32371 0.21110 0.09264 139 18 H 1S -0.00549 -0.02202 -0.00317 0.13585 140 2S 0.14798 0.27659 0.04655 0.15715 141 19 O 1S -0.05012 0.00616 0.07061 -0.14314 142 2S -0.11585 -0.04405 0.10896 -0.38787 143 2PX 0.01284 -0.02066 -0.03438 0.04986 144 2PY 0.01932 -0.01531 -0.04153 0.05879 145 2PZ 0.01893 0.00465 -0.03698 0.02492 146 3S 0.80719 0.22473 -1.35915 2.85334 147 3PX -0.10594 -0.10673 0.14819 -0.66253 148 3PY -0.15812 -0.03389 0.16456 -0.41690 149 3PZ -0.09106 -0.11113 0.05958 -0.29682 150 4XX -0.14924 0.06126 0.26272 -0.37546 151 4YY -0.12355 0.02444 0.25067 -0.46336 152 4ZZ -0.18351 0.04008 0.27996 -0.50520 153 4XY -0.01556 0.02519 0.05487 0.03118 154 4XZ 0.01549 0.02932 0.11929 0.01066 155 4YZ -0.00834 0.02747 0.03855 0.01413 156 20 O 1S -0.05017 -0.00617 -0.07061 0.14313 157 2S -0.11593 0.04403 -0.10895 0.38784 158 2PX 0.01285 0.02066 0.03438 -0.04987 159 2PY -0.01935 -0.01531 -0.04153 0.05878 160 2PZ 0.01893 -0.00464 0.03697 -0.02492 161 3S 0.80779 -0.22458 1.35906 -2.85317 162 3PX -0.10603 0.10671 -0.14820 0.66253 163 3PY 0.15822 -0.03388 0.16456 -0.41685 164 3PZ -0.09111 0.11114 -0.05956 0.29678 165 4XX -0.14938 -0.06129 -0.26269 0.37543 166 4YY -0.12371 -0.02447 -0.25066 0.46335 167 4ZZ -0.18367 -0.04011 -0.27995 0.50516 168 4XY 0.01554 0.02518 0.05487 0.03118 169 4XZ 0.01552 -0.02933 -0.11928 -0.01065 170 4YZ 0.00833 0.02747 0.03854 0.01414 171 21 C 1S -0.04515 0.00001 -0.00001 0.00000 172 2S 0.21430 -0.00005 0.00003 0.00002 173 2PX 0.05543 0.00000 0.00000 0.00001 174 2PY 0.00000 -0.00104 0.02509 -0.05382 175 2PZ 0.00666 0.00000 0.00000 0.00000 176 3S -0.03221 -0.00006 0.00006 -0.00005 177 3PX 0.02950 0.00001 -0.00001 0.00000 178 3PY 0.00002 0.06125 0.10477 -0.04680 179 3PZ 0.10200 -0.00001 -0.00002 0.00005 180 4XX -0.18201 0.00004 -0.00002 -0.00002 181 4YY -0.15441 0.00003 -0.00002 -0.00002 182 4ZZ -0.17169 0.00003 -0.00002 -0.00002 183 4XY 0.00001 -0.00814 0.02061 -0.02147 184 4XZ 0.00265 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.01136 -0.00286 -0.00294 186 22 H 1S 0.04391 0.00000 0.00000 0.00001 187 2S -0.00085 0.00000 -0.00001 0.00002 188 23 H 1S 0.01820 0.00000 0.00000 0.00000 189 2S -0.07046 0.00001 0.00000 -0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.06255 0.32755 3 2PX 0.00140 -0.00252 0.35515 4 2PY -0.00097 -0.00036 -0.00138 0.41443 5 2PZ -0.00131 -0.00543 0.03125 -0.00023 0.40211 6 3S -0.15830 0.24228 -0.00291 -0.01317 0.04226 7 3PX -0.00113 0.00315 0.21934 -0.01073 -0.03527 8 3PY -0.00251 0.01345 -0.02697 0.13649 0.00083 9 3PZ -0.00982 0.03047 -0.04209 0.01216 0.12272 10 4XX -0.01240 -0.01304 -0.00071 0.00285 0.00347 11 4YY -0.01693 -0.00310 -0.00128 -0.01322 0.00403 12 4ZZ -0.01781 -0.00166 0.00664 0.01342 -0.00166 13 4XY -0.00134 0.00254 0.00125 0.00159 0.00728 14 4XZ -0.00350 0.00743 -0.00287 0.00739 0.00687 15 4YZ -0.00175 0.00281 0.00873 0.00073 0.01435 16 2 C 1S 0.01820 -0.03656 0.01016 -0.03660 0.07344 17 2S -0.03387 0.06338 -0.01981 0.07636 -0.14774 18 2PX -0.01247 0.02888 0.18249 0.00835 -0.12420 19 2PY 0.03914 -0.07809 -0.00828 -0.05066 0.15364 20 2PZ -0.06920 0.14401 -0.15742 0.15691 -0.18245 21 3S -0.01204 0.03990 -0.00230 0.05279 -0.16228 22 3PX 0.00123 -0.00105 0.13404 -0.00032 -0.05750 23 3PY 0.01122 -0.02913 -0.01795 -0.00610 0.06277 24 3PZ -0.01450 0.03846 -0.08769 0.07191 -0.04942 25 4XX 0.00275 -0.00570 0.00647 -0.00276 0.00710 26 4YY 0.00162 -0.00337 0.00018 -0.01232 0.00173 27 4ZZ -0.00434 0.00759 -0.00511 0.00900 0.00395 28 4XY 0.00115 -0.00233 -0.00459 0.00024 0.00387 29 4XZ -0.00133 0.00236 0.01200 0.00174 -0.00221 30 4YZ 0.00435 -0.00871 0.00393 0.00305 0.00980 31 3 C 1S -0.00341 0.00805 -0.00518 -0.01241 -0.00307 32 2S 0.00799 -0.01931 0.01249 0.03302 0.00919 33 2PX 0.00013 0.00050 -0.02109 -0.00143 0.00883 34 2PY 0.01143 -0.02691 0.00684 0.03368 0.00518 35 2PZ 0.00945 -0.03038 0.01522 0.03576 0.01473 36 3S 0.00706 -0.01922 0.03006 0.02491 0.04787 37 3PX 0.00155 -0.00072 -0.03301 0.01268 0.01350 38 3PY 0.00344 -0.00954 0.01632 -0.00508 0.00176 39 3PZ 0.00614 -0.01691 0.02828 0.02793 0.01867 40 4XX 0.00018 -0.00032 -0.00004 0.00146 0.00054 41 4YY -0.00185 0.00428 0.00018 -0.00989 -0.00142 42 4ZZ 0.00103 -0.00218 -0.00229 0.00349 0.00131 43 4XY -0.00017 0.00048 0.00264 -0.00132 -0.00153 44 4XZ 0.00043 -0.00068 0.00707 0.00076 -0.00333 45 4YZ -0.00123 0.00226 -0.00037 -0.00717 -0.00061 46 4 C 1S 0.01657 -0.03200 0.00532 0.07761 -0.00241 47 2S -0.03200 0.05429 -0.00509 -0.16009 0.00889 48 2PX 0.00531 -0.00508 0.15912 0.00474 -0.06115 49 2PY -0.07761 0.16009 -0.00479 -0.31360 0.00716 50 2PZ -0.00241 0.00890 -0.06115 -0.00716 0.03632 51 3S -0.00528 0.03319 -0.06257 -0.12723 -0.01566 52 3PX 0.00336 -0.00532 0.10963 -0.00900 -0.03494 53 3PY -0.01369 0.04242 -0.01075 -0.09233 0.00475 54 3PZ 0.00238 -0.01064 -0.02031 -0.02058 0.04579 55 4XX 0.00227 -0.00499 0.00126 0.00696 0.00063 56 4YY -0.00698 0.01226 0.00002 -0.00598 -0.00110 57 4ZZ 0.00297 -0.00672 0.00035 0.01109 -0.00035 58 4XY -0.00005 0.00010 0.01330 -0.00062 0.00048 59 4XZ 0.00043 -0.00120 0.00055 0.00204 -0.00042 60 4YZ -0.00025 -0.00026 0.00001 0.00122 0.01310 61 5 H 1S -0.06047 0.11437 0.10770 0.13132 0.20428 62 2S -0.01307 0.02614 0.10364 0.11574 0.18744 63 6 H 1S 0.01228 -0.02561 -0.00302 0.04307 -0.02280 64 2S 0.01413 -0.02480 -0.01688 0.08410 -0.04848 65 7 C 1S -0.00147 0.00123 0.00411 -0.00076 -0.00342 66 2S 0.00106 -0.00455 -0.01445 0.00061 0.01439 67 2PX -0.00434 0.01454 0.01847 -0.00451 -0.02131 68 2PY 0.00049 -0.00143 -0.00664 0.00325 0.00218 69 2PZ 0.00469 -0.01529 -0.00157 0.00046 0.01566 70 3S 0.00628 0.00376 -0.02071 0.00930 -0.00712 71 3PX -0.00386 0.01646 0.02051 -0.00477 -0.03439 72 3PY 0.00121 -0.01053 0.00788 -0.00273 0.01736 73 3PZ 0.00700 -0.00538 -0.00983 0.00210 -0.00169 74 4XX -0.00017 0.00025 0.00359 -0.00040 -0.00053 75 4YY -0.00029 -0.00008 -0.00185 -0.00028 0.00138 76 4ZZ -0.00095 0.00042 0.00117 -0.00018 -0.00156 77 4XY 0.00007 0.00026 -0.00515 0.00109 0.00182 78 4XZ 0.00034 -0.00041 -0.00639 0.00051 0.00303 79 4YZ 0.00007 -0.00025 0.00503 -0.00085 -0.00227 80 8 H 1S -0.00109 0.00302 -0.02316 0.00384 0.00499 81 2S -0.00149 0.00769 -0.03343 0.00294 -0.00292 82 9 C 1S -0.00081 0.00203 0.00961 -0.00215 -0.00592 83 2S 0.00108 -0.00181 -0.02494 0.00412 0.01178 84 2PX -0.00283 0.00628 0.07963 -0.01586 -0.04182 85 2PY 0.00030 -0.00018 0.00870 -0.00476 -0.00047 86 2PZ 0.00256 -0.00486 -0.07393 0.01329 0.03685 87 3S 0.00322 -0.01717 -0.02582 0.00651 0.04043 88 3PX -0.00175 0.00019 0.07629 -0.02020 -0.03053 89 3PY 0.00071 -0.00701 0.03392 -0.00774 -0.00101 90 3PZ 0.00133 -0.00757 -0.04358 0.00502 0.03447 91 4XX -0.00011 0.00030 -0.00113 0.00025 0.00034 92 4YY -0.00013 0.00012 -0.00060 -0.00051 0.00067 93 4ZZ -0.00033 0.00043 0.00323 -0.00056 -0.00212 94 4XY -0.00019 0.00064 0.00062 -0.00022 -0.00096 95 4XZ 0.00001 -0.00032 -0.00079 -0.00004 0.00078 96 4YZ 0.00005 -0.00062 0.00010 0.00000 0.00077 97 10 H 1S -0.00026 -0.00090 0.01477 -0.00167 -0.00642 98 2S -0.00046 -0.00318 0.04093 -0.01070 -0.01043 99 11 H 1S -0.00834 0.01853 -0.00155 -0.03521 -0.00164 100 2S -0.01169 0.02553 0.00346 -0.06912 -0.01169 101 12 H 1S 0.01202 -0.02505 -0.00096 -0.03529 0.02659 102 2S 0.01331 -0.02557 -0.00976 -0.07177 0.04540 103 13 C 1S -0.00268 0.00518 -0.00449 -0.00369 -0.00385 104 2S 0.00477 -0.00902 0.01318 0.00692 0.00530 105 2PX 0.00575 -0.00901 0.01475 0.01711 0.00024 106 2PY 0.00391 -0.00924 -0.01092 -0.01170 0.02808 107 2PZ 0.00545 -0.01011 0.01766 0.01848 -0.00079 108 3S 0.01276 -0.02471 0.01194 0.02744 0.02149 109 3PX 0.00401 -0.00652 0.00232 0.02113 -0.00156 110 3PY 0.00322 -0.00782 -0.02237 -0.00754 0.02812 111 3PZ 0.00300 -0.00543 -0.00004 0.01412 0.00024 112 4XX -0.00003 0.00016 -0.00104 0.00096 0.00004 113 4YY -0.00013 0.00028 0.00171 -0.00189 0.00034 114 4ZZ -0.00007 -0.00015 -0.00005 0.00125 -0.00056 115 4XY 0.00012 -0.00054 -0.00063 0.00033 0.00079 116 4XZ 0.00034 -0.00061 0.00073 0.00126 -0.00051 117 4YZ 0.00016 -0.00069 0.00022 -0.00093 0.00099 118 14 H 1S -0.00055 0.00024 0.00220 -0.00239 -0.00167 119 2S -0.00112 0.00004 -0.00424 -0.00404 0.00328 120 15 H 1S -0.00129 0.00194 -0.00672 0.00025 -0.00058 121 2S -0.00201 0.00358 -0.02593 0.00482 0.00549 122 16 C 1S -0.00306 0.00583 -0.00800 0.00177 -0.01006 123 2S 0.00645 -0.01548 0.01868 -0.00611 0.02653 124 2PX 0.00664 -0.01796 -0.01459 -0.00155 0.04034 125 2PY 0.00144 -0.00334 0.00706 0.00385 0.00504 126 2PZ 0.01299 -0.03365 0.02311 -0.01220 0.03950 127 3S 0.00807 -0.01543 0.07166 0.00864 0.03254 128 3PX 0.00507 -0.01254 -0.00726 0.01112 0.03982 129 3PY 0.00350 -0.00783 0.01742 0.00438 0.01673 130 3PZ 0.00772 -0.01716 0.00500 -0.00144 0.02931 131 4XX 0.00040 -0.00111 0.00869 -0.00081 -0.00240 132 4YY 0.00066 -0.00161 0.00031 -0.00172 0.00373 133 4ZZ -0.00193 0.00383 -0.00968 0.00408 -0.00456 134 4XY 0.00036 -0.00095 -0.00075 -0.00158 0.00273 135 4XZ -0.00028 0.00057 -0.00042 0.00099 -0.00335 136 4YZ 0.00043 -0.00131 -0.00132 -0.00070 0.00275 137 17 H 1S -0.00765 0.01861 -0.02815 0.01507 -0.01740 138 2S -0.01117 0.02683 -0.07206 0.02255 -0.02836 139 18 H 1S 0.00146 -0.00211 0.03905 -0.00247 -0.01315 140 2S 0.00149 -0.00233 0.03686 0.00133 -0.01424 141 19 O 1S -0.00016 0.00196 0.00628 0.00032 -0.00258 142 2S 0.00099 -0.00335 -0.01491 -0.00049 0.00319 143 2PX -0.00076 0.01200 0.02456 0.00146 -0.00916 144 2PY -0.00049 0.00001 0.00757 -0.00365 -0.00455 145 2PZ -0.00063 -0.01549 -0.01403 -0.00533 -0.00171 146 3S -0.00251 -0.00867 -0.03775 -0.00002 0.02601 147 3PX 0.00044 0.00850 0.01225 0.00192 -0.00782 148 3PY 0.00028 0.00156 0.01626 -0.00301 -0.01028 149 3PZ -0.00024 -0.00918 -0.00683 -0.00427 -0.00549 150 4XX 0.00010 -0.00042 0.00075 -0.00008 -0.00040 151 4YY -0.00004 0.00018 -0.00183 0.00015 -0.00016 152 4ZZ -0.00011 0.00126 0.00155 0.00018 -0.00168 153 4XY 0.00000 -0.00055 -0.00050 -0.00025 0.00059 154 4XZ 0.00013 -0.00040 -0.00269 0.00003 0.00094 155 4YZ -0.00002 0.00061 0.00133 0.00015 -0.00007 156 20 O 1S 0.00017 -0.00032 -0.00064 -0.00007 0.00055 157 2S 0.00030 -0.00040 0.00314 -0.00067 -0.00034 158 2PX 0.00062 0.00050 -0.02007 0.00058 0.01189 159 2PY 0.00034 -0.00148 -0.00167 0.00222 -0.00108 160 2PZ -0.00117 0.00070 0.02972 -0.00332 -0.01574 161 3S -0.00277 0.00563 -0.00737 0.00387 -0.00662 162 3PX 0.00096 -0.00146 -0.01782 0.00060 0.01389 163 3PY -0.00088 0.00020 -0.00990 0.00307 0.00115 164 3PZ -0.00123 0.00051 0.03369 -0.00486 -0.01600 165 4XX 0.00038 -0.00036 -0.00242 0.00028 0.00143 166 4YY 0.00014 -0.00032 -0.00037 -0.00024 0.00065 167 4ZZ 0.00034 -0.00016 0.00314 -0.00064 -0.00098 168 4XY 0.00004 -0.00003 -0.00089 0.00007 0.00058 169 4XZ -0.00003 0.00005 -0.00067 0.00015 0.00021 170 4YZ -0.00007 -0.00007 0.00048 -0.00010 -0.00010 171 21 C 1S -0.00021 0.00037 0.00255 -0.00074 -0.00130 172 2S 0.00045 -0.00093 -0.01070 0.00231 0.00345 173 2PX -0.00019 -0.00090 0.00184 -0.00183 0.00043 174 2PY 0.00002 0.00104 0.01261 -0.00063 -0.00513 175 2PZ 0.00044 0.00038 -0.00406 -0.00065 -0.00103 176 3S 0.00163 -0.00175 -0.00664 0.00142 0.00527 177 3PX -0.00074 0.00010 -0.02492 0.00074 0.00664 178 3PY -0.00013 0.00005 0.01587 -0.00148 -0.00357 179 3PZ 0.00020 -0.00051 -0.00433 -0.00234 -0.00296 180 4XX -0.00009 -0.00044 0.00044 -0.00025 -0.00041 181 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 0.00040 -0.00004 -0.00036 183 4XY 0.00002 0.00011 0.00120 -0.00009 -0.00047 184 4XZ 0.00017 0.00039 -0.00042 0.00028 0.00030 185 4YZ -0.00001 -0.00058 -0.00207 -0.00005 0.00072 186 22 H 1S -0.00043 -0.00223 0.00288 -0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02268 -0.00476 -0.01122 188 23 H 1S 0.00050 0.00107 -0.00436 0.00073 0.00111 189 2S 0.00031 0.00288 0.01399 0.00266 -0.00045 6 7 8 9 10 6 3S 0.23666 7 3PX -0.00653 0.14683 8 3PY -0.00804 -0.02136 0.05806 9 3PZ 0.02201 -0.04331 0.01311 0.05819 10 4XX -0.00857 -0.00095 0.00047 0.00024 0.00073 11 4YY -0.00280 -0.00122 -0.00303 0.00086 0.00012 12 4ZZ 0.00017 0.00369 0.00273 -0.00117 0.00023 13 4XY 0.00508 -0.00039 -0.00047 0.00152 -0.00013 14 4XZ 0.00603 -0.00244 0.00263 0.00329 -0.00011 15 4YZ 0.00534 0.00323 -0.00013 0.00261 0.00002 16 2 C 1S 0.00947 -0.00716 -0.00664 0.00572 0.00197 17 2S 0.01598 0.00751 0.01372 -0.03328 -0.00391 18 2PX 0.01394 0.12104 -0.00596 -0.06023 -0.00460 19 2PY -0.09103 -0.02350 0.00956 0.05155 0.00268 20 2PZ 0.06288 -0.07216 0.08829 -0.01035 -0.00489 21 3S -0.02059 0.01950 0.00712 -0.03123 -0.00338 22 3PX 0.00534 0.08767 -0.01720 -0.03953 -0.00206 23 3PY -0.01666 -0.01809 0.00191 0.01564 0.00127 24 3PZ 0.00407 -0.04372 0.04173 0.00713 -0.00047 25 4XX -0.00163 0.00327 -0.00219 0.00056 0.00031 26 4YY -0.00546 0.00019 -0.00297 0.00071 -0.00004 27 4ZZ 0.00806 -0.00416 0.00397 0.00238 -0.00013 28 4XY -0.00182 -0.00308 -0.00027 0.00168 0.00014 29 4XZ 0.00125 0.00835 -0.00080 -0.00240 -0.00008 30 4YZ -0.00542 0.00080 -0.00012 0.00183 0.00041 31 3 C 1S -0.00219 0.00079 -0.00504 0.00764 -0.00014 32 2S -0.01801 0.00485 0.01555 -0.00396 0.00036 33 2PX -0.00517 -0.02906 0.01320 0.01655 0.00090 34 2PY -0.08499 -0.00005 0.04884 -0.00308 0.00028 35 2PZ 0.04252 -0.00316 -0.01168 -0.04323 -0.00088 36 3S -0.00699 0.00547 0.01195 0.00647 0.00071 37 3PX -0.02003 -0.02961 0.02142 0.02114 0.00118 38 3PY -0.02323 0.00540 0.00733 -0.00345 -0.00002 39 3PZ 0.02045 0.01332 -0.00761 -0.02031 -0.00014 40 4XX -0.00182 -0.00031 0.00178 0.00101 0.00010 41 4YY 0.00641 0.00066 -0.00506 -0.00003 -0.00018 42 4ZZ -0.00234 -0.00169 0.00134 -0.00003 0.00002 43 4XY 0.00039 0.00147 -0.00022 -0.00093 -0.00005 44 4XZ -0.00340 0.00530 0.00078 -0.00191 0.00005 45 4YZ 0.00410 -0.00031 -0.00249 -0.00173 -0.00019 46 4 C 1S -0.00528 0.00336 0.01369 0.00238 0.00227 47 2S 0.03319 -0.00532 -0.04243 -0.01064 -0.00499 48 2PX -0.06256 0.10963 0.01073 -0.02031 0.00125 49 2PY 0.12723 0.00898 -0.09234 0.02058 -0.00696 50 2PZ -0.01566 -0.03494 -0.00475 0.04579 0.00063 51 3S -0.00851 -0.03448 -0.01714 0.00084 -0.00356 52 3PX -0.03448 0.07523 0.00229 -0.01981 0.00081 53 3PY 0.01715 -0.00230 -0.01732 0.01293 -0.00164 54 3PZ 0.00084 -0.01981 -0.01293 0.01830 0.00021 55 4XX -0.00356 0.00082 0.00164 0.00020 0.00030 56 4YY 0.01149 0.00057 -0.00273 0.00085 -0.00045 57 4ZZ -0.00851 -0.00037 0.00483 0.00041 0.00033 58 4XY 0.00173 0.00840 -0.00185 -0.00254 -0.00007 59 4XZ -0.00212 0.00081 0.00050 -0.00078 -0.00002 60 4YZ 0.00433 -0.00212 -0.00016 0.00298 0.00010 61 5 H 1S 0.11163 0.03752 0.03855 0.06087 -0.00203 62 2S 0.05136 0.03642 0.02569 0.04161 0.00088 63 6 H 1S -0.06018 0.00165 0.01990 0.00236 0.00081 64 2S -0.06560 -0.00207 0.03592 0.00209 0.00146 65 7 C 1S 0.00181 0.00602 -0.00355 -0.00327 -0.00073 66 2S -0.00137 -0.01485 0.00374 0.01038 0.00068 67 2PX -0.02214 0.02983 0.00267 -0.00666 0.00075 68 2PY 0.01125 -0.01357 0.00680 0.00129 0.00005 69 2PZ 0.00470 -0.01379 -0.00870 0.01235 -0.00027 70 3S 0.00523 -0.02070 0.00412 0.01026 0.00014 71 3PX -0.01597 0.02878 0.00352 -0.01177 -0.00002 72 3PY -0.00057 -0.00180 -0.00221 0.00331 0.00001 73 3PZ 0.00405 -0.01374 -0.00166 0.00582 -0.00049 74 4XX -0.00201 0.00155 -0.00031 0.00088 -0.00008 75 4YY -0.00025 -0.00116 0.00011 0.00057 0.00000 76 4ZZ 0.00264 0.00164 -0.00033 -0.00229 0.00003 77 4XY -0.00148 -0.00406 0.00142 0.00286 0.00001 78 4XZ 0.00013 -0.00435 0.00108 0.00204 0.00014 79 4YZ -0.00005 0.00457 -0.00177 -0.00225 -0.00004 80 8 H 1S 0.00797 -0.01782 0.01075 0.00167 0.00048 81 2S 0.00757 -0.02039 0.01380 0.00013 0.00043 82 9 C 1S 0.00055 0.00684 0.00000 -0.00510 -0.00013 83 2S 0.00014 -0.01758 0.00211 0.00932 0.00020 84 2PX 0.01601 0.06941 -0.02337 -0.04610 -0.00029 85 2PY -0.01388 0.01267 -0.00347 -0.00076 0.00023 86 2PZ -0.01086 -0.06699 0.02406 0.03744 0.00057 87 3S -0.01584 -0.02582 0.00756 0.02020 0.00058 88 3PX 0.01134 0.06200 -0.02274 -0.03712 -0.00019 89 3PY -0.00543 0.02752 -0.00859 -0.01206 -0.00002 90 3PZ -0.00497 -0.04225 0.01209 0.02569 0.00055 91 4XX -0.00046 -0.00154 0.00065 0.00092 0.00000 92 4YY 0.00001 -0.00039 -0.00041 0.00063 0.00001 93 4ZZ 0.00080 0.00298 -0.00042 -0.00198 -0.00004 94 4XY -0.00111 0.00146 0.00024 -0.00013 0.00005 95 4XZ 0.00195 -0.00054 -0.00065 -0.00062 -0.00002 96 4YZ 0.00064 -0.00051 -0.00063 0.00050 -0.00004 97 10 H 1S 0.00977 0.01278 -0.00787 -0.00834 -0.00030 98 2S 0.01501 0.03174 -0.01640 -0.01833 -0.00041 99 11 H 1S 0.05321 0.00062 -0.03275 0.00182 -0.00046 100 2S 0.05940 0.00550 -0.04660 -0.00343 -0.00112 101 12 H 1S -0.05395 -0.00252 -0.00018 0.01405 -0.00033 102 2S -0.05132 -0.00957 -0.00649 0.02119 0.00003 103 13 C 1S 0.01311 -0.00380 -0.00348 -0.00236 -0.00035 104 2S -0.02268 0.00986 0.00517 0.00299 0.00054 105 2PX -0.06530 0.02459 0.01161 0.01822 0.00036 106 2PY -0.01718 -0.01253 -0.00780 0.01600 -0.00008 107 2PZ -0.04683 0.01384 0.02513 0.00413 0.00076 108 3S -0.06191 0.01100 0.02380 0.01168 0.00171 109 3PX -0.03593 0.00871 0.01073 0.01062 0.00035 110 3PY -0.01389 -0.01969 0.00107 0.01567 0.00007 111 3PZ -0.02412 0.00261 0.01506 0.00320 0.00046 112 4XX -0.00046 -0.00163 0.00205 0.00065 0.00006 113 4YY 0.00085 0.00143 -0.00180 0.00018 0.00000 114 4ZZ 0.00166 0.00045 -0.00059 -0.00151 -0.00007 115 4XY 0.00174 -0.00133 -0.00012 -0.00093 0.00001 116 4XZ -0.00292 0.00088 0.00124 0.00014 0.00001 117 4YZ -0.00025 0.00013 -0.00139 0.00026 0.00005 118 14 H 1S 0.01612 0.00419 -0.01296 -0.00567 -0.00017 119 2S 0.02477 -0.00014 -0.01710 -0.00732 -0.00038 120 15 H 1S 0.02356 -0.01370 0.00498 -0.00836 0.00027 121 2S 0.02297 -0.02957 0.00938 0.00074 0.00023 122 16 C 1S 0.00445 -0.00641 0.00522 -0.00358 -0.00080 123 2S -0.01031 0.01376 -0.00969 0.00673 0.00130 124 2PX 0.01306 -0.02221 -0.01513 -0.00045 0.00055 125 2PY 0.01033 0.00645 0.00586 -0.00697 0.00089 126 2PZ -0.02963 0.01983 -0.03845 0.01134 0.00258 127 3S 0.01325 0.04951 -0.02284 -0.00729 0.00150 128 3PX 0.00855 -0.01467 -0.00355 0.00516 0.00067 129 3PY -0.00848 0.01148 0.00722 -0.00017 0.00085 130 3PZ -0.00547 0.00461 -0.01771 0.00544 0.00143 131 4XX -0.00076 0.00586 -0.00178 -0.00163 -0.00001 132 4YY -0.00258 -0.00026 -0.00013 0.00133 0.00005 133 4ZZ 0.00336 -0.00567 0.00314 -0.00042 -0.00011 134 4XY 0.00144 -0.00151 -0.00105 -0.00007 0.00001 135 4XZ 0.00060 0.00016 -0.00100 -0.00128 -0.00005 136 4YZ -0.00064 -0.00078 -0.00167 0.00106 0.00009 137 17 H 1S 0.02092 -0.01981 0.02578 -0.00544 -0.00086 138 2S 0.02508 -0.04660 0.03337 -0.00233 -0.00103 139 18 H 1S -0.01502 0.03447 -0.00227 -0.00079 0.00050 140 2S -0.01376 0.02833 -0.00082 -0.00004 0.00001 141 19 O 1S 0.00144 0.00170 0.00117 -0.00120 0.00003 142 2S -0.00728 -0.00502 -0.00105 0.00430 0.00029 143 2PX -0.02297 0.00607 0.00431 0.01173 -0.00189 144 2PY -0.00490 0.01113 -0.00433 -0.00846 -0.00082 145 2PZ 0.05107 0.00745 -0.01535 -0.03940 0.00109 146 3S -0.00297 -0.01931 -0.00177 0.00850 0.00056 147 3PX -0.01868 -0.00006 0.00418 0.01153 -0.00131 148 3PY -0.00434 0.01577 -0.00375 -0.00897 -0.00067 149 3PZ 0.03328 0.00944 -0.01008 -0.02902 0.00086 150 4XX 0.00091 0.00020 -0.00041 -0.00044 -0.00003 151 4YY 0.00034 -0.00150 0.00035 0.00067 0.00004 152 4ZZ -0.00145 0.00106 0.00060 0.00020 -0.00004 153 4XY 0.00080 0.00012 -0.00034 -0.00044 0.00009 154 4XZ -0.00037 -0.00182 0.00029 0.00077 0.00007 155 4YZ -0.00217 0.00051 0.00048 0.00129 -0.00002 156 20 O 1S -0.00149 -0.00036 -0.00011 0.00205 0.00009 157 2S 0.00641 0.00155 -0.00105 -0.00568 -0.00030 158 2PX -0.00854 -0.02170 0.00218 0.01803 -0.00010 159 2PY 0.00835 -0.00126 0.00103 -0.00503 -0.00007 160 2PZ -0.01134 0.03543 0.00041 -0.01215 -0.00015 161 3S 0.00587 -0.00152 0.00014 -0.00464 -0.00071 162 3PX -0.00558 -0.02051 0.00227 0.01529 0.00000 163 3PY 0.00722 -0.00686 0.00143 -0.00110 -0.00011 164 3PZ -0.00619 0.03490 -0.00288 -0.01450 -0.00016 165 4XX -0.00044 -0.00213 0.00082 0.00124 0.00003 166 4YY 0.00061 -0.00047 -0.00010 0.00001 0.00001 167 4ZZ -0.00002 0.00210 -0.00084 -0.00107 -0.00001 168 4XY -0.00006 -0.00107 0.00008 0.00071 -0.00001 169 4XZ 0.00034 -0.00041 -0.00016 0.00001 0.00000 170 4YZ -0.00041 0.00051 0.00017 0.00003 -0.00001 171 21 C 1S 0.00095 0.00300 -0.00022 -0.00183 -0.00009 172 2S 0.00127 -0.01040 0.00173 0.00465 0.00005 173 2PX -0.00188 0.00523 -0.00230 -0.00312 -0.00001 174 2PY 0.00091 0.00692 -0.00236 -0.00256 -0.00017 175 2PZ -0.00741 -0.00285 -0.00161 0.00213 0.00037 176 3S 0.00125 -0.00937 0.00196 0.00541 0.00004 177 3PX -0.00035 -0.01783 0.00139 0.00728 -0.00007 178 3PY 0.00330 0.00998 -0.00365 -0.00533 -0.00030 179 3PZ 0.00190 0.00053 -0.00216 -0.00403 0.00023 180 4XX 0.00161 0.00123 -0.00034 -0.00156 0.00007 181 4YY -0.00058 -0.00008 0.00009 0.00036 -0.00007 182 4ZZ -0.00114 -0.00004 0.00003 0.00055 0.00000 183 4XY -0.00034 0.00088 0.00002 -0.00038 -0.00005 184 4XZ -0.00144 -0.00114 0.00035 0.00147 0.00000 185 4YZ 0.00193 -0.00131 -0.00034 -0.00071 0.00005 186 22 H 1S 0.00698 0.00701 -0.00194 -0.00765 0.00009 187 2S 0.01047 0.02741 -0.00600 -0.02105 0.00027 188 23 H 1S -0.00792 -0.00602 0.00032 0.00599 0.00017 189 2S -0.01359 0.00451 0.00105 0.00647 0.00001 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00055 0.00110 13 4XY -0.00010 0.00021 0.00077 14 4XZ -0.00028 0.00017 0.00002 0.00070 15 4YZ -0.00006 0.00015 0.00032 0.00039 0.00134 16 2 C 1S 0.00121 -0.00362 0.00128 -0.00125 0.00482 17 2S -0.00333 0.00683 -0.00250 0.00243 -0.00896 18 2PX -0.00045 0.00425 0.00553 -0.00985 -0.00406 19 2PY 0.01327 -0.00905 -0.00056 -0.00317 -0.00230 20 2PZ -0.00352 -0.00331 -0.00434 0.00244 -0.00890 21 3S -0.00245 0.00651 -0.00289 -0.00010 -0.01073 22 3PX -0.00142 0.00442 0.00489 -0.00561 -0.00132 23 3PY 0.00390 -0.00289 0.00013 0.00002 -0.00060 24 3PZ -0.00120 -0.00262 -0.00337 0.00236 -0.00332 25 4XX -0.00012 0.00007 0.00022 -0.00014 0.00052 26 4YY 0.00096 -0.00069 -0.00013 -0.00045 -0.00038 27 4ZZ -0.00047 0.00016 0.00017 0.00046 0.00038 28 4XY 0.00005 -0.00002 0.00001 0.00021 -0.00005 29 4XZ -0.00026 0.00040 -0.00009 0.00017 0.00030 30 4YZ -0.00008 0.00031 0.00014 0.00007 0.00039 31 3 C 1S -0.00100 -0.00001 -0.00018 -0.00027 -0.00211 32 2S 0.00208 -0.00008 0.00030 0.00062 0.00444 33 2PX 0.00238 -0.00204 -0.00905 0.00203 0.00466 34 2PY 0.00428 -0.00059 -0.00091 0.00086 0.00633 35 2PZ 0.00262 0.00258 0.00719 0.00005 0.00605 36 3S 0.00177 0.00061 0.00034 0.00094 0.00699 37 3PX 0.00133 -0.00192 -0.00702 0.00233 0.00236 38 3PY 0.00120 0.00061 -0.00063 0.00008 0.00322 39 3PZ -0.00025 0.00243 0.00475 0.00025 0.00245 40 4XX -0.00014 0.00001 -0.00025 0.00002 -0.00016 41 4YY -0.00003 -0.00025 -0.00002 -0.00012 -0.00015 42 4ZZ 0.00017 0.00009 0.00023 -0.00001 -0.00012 43 4XY 0.00007 0.00001 -0.00017 -0.00005 0.00015 44 4XZ 0.00008 -0.00001 -0.00047 0.00007 0.00009 45 4YZ 0.00038 -0.00028 0.00009 -0.00005 0.00029 46 4 C 1S -0.00698 0.00297 0.00004 0.00043 0.00025 47 2S 0.01226 -0.00672 -0.00009 -0.00120 0.00026 48 2PX 0.00003 0.00035 -0.01330 0.00055 -0.00001 49 2PY 0.00598 -0.01109 -0.00061 -0.00204 0.00122 50 2PZ -0.00110 -0.00035 -0.00048 -0.00043 -0.01310 51 3S 0.01149 -0.00851 -0.00173 -0.00212 -0.00433 52 3PX 0.00057 -0.00037 -0.00840 0.00081 0.00212 53 3PY 0.00273 -0.00483 -0.00184 -0.00050 -0.00016 54 3PZ 0.00085 0.00041 0.00254 -0.00078 -0.00298 55 4XX -0.00045 0.00033 0.00007 -0.00002 -0.00010 56 4YY -0.00015 -0.00011 0.00013 0.00013 -0.00006 57 4ZZ -0.00011 0.00033 -0.00030 0.00007 0.00003 58 4XY -0.00013 0.00030 0.00034 -0.00017 0.00044 59 4XZ 0.00013 0.00007 0.00017 0.00000 -0.00026 60 4YZ 0.00006 -0.00003 0.00044 0.00026 0.00091 61 5 H 1S -0.00398 0.00567 0.00595 0.00815 0.01198 62 2S -0.00348 0.00600 0.00552 0.00608 0.01152 63 6 H 1S 0.00187 0.00087 -0.00413 -0.00003 -0.00776 64 2S -0.00152 0.00200 -0.00450 0.00047 -0.00806 65 7 C 1S -0.00019 -0.00079 -0.00064 0.00042 0.00008 66 2S -0.00014 0.00054 0.00110 -0.00088 -0.00014 67 2PX 0.00203 -0.00379 -0.00483 0.00371 0.00084 68 2PY -0.00055 0.00138 0.00092 -0.00057 -0.00005 69 2PZ -0.00171 0.00331 0.00453 -0.00410 -0.00075 70 3S -0.00167 0.00223 0.00139 -0.00138 -0.00157 71 3PX 0.00135 -0.00275 -0.00429 0.00247 -0.00007 72 3PY 0.00028 0.00112 0.00220 -0.00125 0.00037 73 3PZ -0.00116 0.00202 0.00254 -0.00261 -0.00142 74 4XX 0.00002 0.00034 0.00016 -0.00009 0.00004 75 4YY 0.00008 -0.00010 -0.00001 0.00003 -0.00002 76 4ZZ -0.00005 -0.00020 -0.00016 0.00007 0.00003 77 4XY -0.00003 0.00001 -0.00002 0.00001 0.00002 78 4XZ 0.00004 -0.00024 -0.00009 0.00012 -0.00001 79 4YZ -0.00001 -0.00005 0.00005 -0.00003 -0.00003 80 8 H 1S 0.00024 -0.00076 -0.00114 0.00097 0.00011 81 2S 0.00047 -0.00211 -0.00285 0.00166 -0.00013 82 9 C 1S -0.00010 0.00004 0.00000 0.00007 -0.00005 83 2S 0.00011 -0.00016 0.00028 -0.00010 -0.00032 84 2PX 0.00035 -0.00074 -0.00042 0.00113 -0.00001 85 2PY 0.00051 -0.00118 -0.00071 0.00026 0.00007 86 2PZ -0.00016 0.00058 -0.00046 -0.00087 0.00003 87 3S 0.00130 -0.00033 0.00078 -0.00070 0.00103 88 3PX 0.00030 -0.00036 -0.00031 0.00039 0.00091 89 3PY 0.00056 -0.00039 0.00069 -0.00028 0.00071 90 3PZ 0.00012 0.00040 0.00021 -0.00058 0.00087 91 4XX 0.00004 0.00008 -0.00016 0.00003 0.00005 92 4YY 0.00000 0.00000 0.00008 -0.00003 -0.00004 93 4ZZ -0.00003 -0.00006 -0.00002 0.00005 0.00001 94 4XY 0.00008 -0.00023 -0.00031 0.00019 0.00002 95 4XZ -0.00006 0.00007 0.00031 -0.00005 -0.00011 96 4YZ -0.00008 0.00020 0.00030 -0.00021 -0.00004 97 10 H 1S -0.00033 0.00053 0.00141 -0.00031 -0.00024 98 2S -0.00052 0.00087 0.00233 -0.00077 0.00015 99 11 H 1S -0.00128 -0.00063 0.00001 -0.00045 -0.00187 100 2S -0.00111 -0.00081 0.00060 -0.00118 -0.00241 101 12 H 1S 0.00812 -0.00390 -0.00110 -0.00251 -0.00540 102 2S 0.00887 -0.00647 -0.00127 -0.00294 -0.00316 103 13 C 1S -0.00016 0.00006 0.00019 -0.00011 0.00014 104 2S 0.00029 -0.00012 -0.00042 0.00015 -0.00067 105 2PX -0.00029 0.00036 0.00099 -0.00019 -0.00117 106 2PY 0.00184 -0.00130 0.00100 -0.00036 0.00007 107 2PZ -0.00088 0.00025 -0.00074 0.00048 -0.00095 108 3S 0.00200 -0.00190 -0.00316 0.00127 -0.00103 109 3PX -0.00052 0.00053 0.00054 -0.00016 -0.00135 110 3PY 0.00223 -0.00173 0.00070 -0.00043 0.00022 111 3PZ -0.00037 -0.00022 -0.00025 0.00036 -0.00098 112 4XX 0.00001 -0.00005 -0.00043 0.00007 0.00011 113 4YY -0.00009 0.00003 0.00006 -0.00001 -0.00010 114 4ZZ 0.00003 0.00008 0.00040 -0.00004 0.00011 115 4XY -0.00007 0.00016 -0.00004 0.00014 0.00020 116 4XZ 0.00004 -0.00002 0.00000 0.00002 0.00009 117 4YZ -0.00002 0.00011 -0.00006 0.00013 0.00019 118 14 H 1S 0.00009 0.00061 0.00118 -0.00007 0.00062 119 2S -0.00011 0.00099 0.00307 -0.00015 0.00105 120 15 H 1S -0.00023 0.00005 -0.00205 0.00071 0.00073 121 2S -0.00044 0.00039 -0.00214 0.00074 0.00096 122 16 C 1S 0.00084 -0.00123 0.00009 -0.00097 -0.00088 123 2S -0.00166 0.00202 -0.00010 0.00212 0.00188 124 2PX -0.00297 0.00498 -0.00083 0.00441 0.00293 125 2PY -0.00122 0.00142 -0.00141 0.00173 0.00217 126 2PZ -0.00318 0.00489 -0.00066 0.00494 0.00269 127 3S -0.00463 0.00425 0.00151 0.00276 0.00347 128 3PX -0.00173 0.00267 0.00010 0.00257 0.00249 129 3PY 0.00016 0.00012 -0.00119 0.00113 0.00223 130 3PZ -0.00177 0.00200 0.00006 0.00265 0.00177 131 4XX -0.00013 0.00034 0.00024 -0.00028 0.00002 132 4YY 0.00035 -0.00027 -0.00006 -0.00006 -0.00004 133 4ZZ -0.00012 -0.00016 -0.00026 0.00023 -0.00020 134 4XY 0.00008 0.00007 -0.00006 0.00010 0.00004 135 4XZ -0.00025 0.00033 -0.00008 0.00020 -0.00006 136 4YZ 0.00006 0.00005 -0.00005 0.00018 0.00002 137 17 H 1S 0.00025 -0.00164 -0.00075 -0.00061 -0.00052 138 2S 0.00042 -0.00286 -0.00152 -0.00015 -0.00176 139 18 H 1S 0.00001 -0.00025 0.00095 -0.00152 -0.00018 140 2S 0.00008 0.00050 0.00209 -0.00261 -0.00057 141 19 O 1S 0.00028 0.00067 0.00019 -0.00018 -0.00005 142 2S -0.00039 -0.00127 -0.00052 0.00032 -0.00006 143 2PX 0.00082 0.00346 0.00193 -0.00084 -0.00022 144 2PY -0.00040 -0.00045 0.00018 0.00034 -0.00009 145 2PZ -0.00148 -0.00451 -0.00238 0.00090 -0.00001 146 3S -0.00028 -0.00241 -0.00047 0.00121 0.00080 147 3PX 0.00044 0.00271 0.00153 -0.00093 -0.00048 148 3PY -0.00032 -0.00014 -0.00013 0.00014 -0.00010 149 3PZ -0.00085 -0.00364 -0.00237 0.00098 0.00000 150 4XX -0.00010 0.00012 0.00017 -0.00017 -0.00007 151 4YY 0.00003 0.00001 -0.00003 -0.00002 -0.00007 152 4ZZ 0.00006 0.00005 -0.00013 0.00009 0.00001 153 4XY -0.00003 -0.00014 -0.00008 0.00003 0.00004 154 4XZ 0.00002 -0.00007 -0.00003 0.00004 -0.00001 155 4YZ 0.00009 0.00013 0.00005 0.00001 0.00001 156 20 O 1S 0.00005 -0.00009 -0.00039 -0.00001 0.00016 157 2S -0.00012 0.00025 0.00091 -0.00006 -0.00020 158 2PX 0.00069 0.00045 -0.00128 -0.00034 0.00087 159 2PY -0.00036 0.00042 0.00035 -0.00013 -0.00017 160 2PZ -0.00069 -0.00152 0.00076 0.00058 -0.00064 161 3S -0.00058 0.00027 0.00184 -0.00001 -0.00139 162 3PX 0.00055 0.00055 -0.00063 -0.00044 0.00081 163 3PY -0.00039 0.00036 0.00066 -0.00009 -0.00040 164 3PZ -0.00043 -0.00104 0.00052 0.00047 -0.00035 165 4XX 0.00000 -0.00003 -0.00005 -0.00001 0.00004 166 4YY 0.00000 0.00003 0.00008 -0.00003 0.00002 167 4ZZ 0.00005 0.00005 -0.00003 -0.00001 0.00007 168 4XY 0.00002 0.00004 -0.00002 -0.00001 0.00004 169 4XZ -0.00001 0.00003 0.00012 0.00000 -0.00004 170 4YZ -0.00004 -0.00001 0.00008 -0.00002 -0.00002 171 21 C 1S 0.00002 -0.00012 -0.00007 0.00017 0.00003 172 2S -0.00008 0.00036 0.00038 -0.00037 -0.00012 173 2PX -0.00020 -0.00074 -0.00013 0.00031 -0.00002 174 2PY 0.00003 0.00072 0.00085 -0.00048 -0.00029 175 2PZ 0.00024 -0.00003 0.00004 0.00002 -0.00005 176 3S -0.00007 0.00060 0.00040 -0.00059 -0.00008 177 3PX 0.00005 -0.00013 0.00075 -0.00011 -0.00037 178 3PY -0.00019 0.00076 0.00114 -0.00051 -0.00010 179 3PZ -0.00008 -0.00071 -0.00007 0.00021 -0.00012 180 4XX -0.00006 -0.00019 -0.00006 0.00005 -0.00002 181 4YY 0.00001 0.00006 0.00001 -0.00003 0.00001 182 4ZZ 0.00006 0.00007 -0.00001 0.00000 0.00002 183 4XY -0.00001 0.00007 0.00009 -0.00002 -0.00002 184 4XZ 0.00009 0.00016 0.00003 -0.00003 0.00001 185 4YZ -0.00002 -0.00013 -0.00014 0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 -0.00025 0.00031 -0.00007 187 2S -0.00060 -0.00197 -0.00113 0.00088 0.00011 188 23 H 1S 0.00029 0.00050 0.00017 -0.00018 0.00001 189 2S 0.00042 0.00117 -0.00023 -0.00015 0.00039 16 17 18 19 20 16 2 C 1S 2.05494 17 2S -0.06108 0.32600 18 2PX -0.00137 -0.00135 0.34895 19 2PY -0.00186 -0.00372 0.01260 0.41139 20 2PZ -0.00409 0.00570 0.03323 -0.01966 0.39186 21 3S -0.19678 0.28869 0.04143 0.00159 0.00461 22 3PX -0.00513 0.00814 0.20156 -0.02642 -0.03981 23 3PY 0.00719 0.00824 -0.02145 0.13271 -0.01204 24 3PZ 0.00797 -0.01693 -0.04362 0.00316 0.16555 25 4XX -0.01165 -0.01268 0.00008 -0.00550 -0.00825 26 4YY -0.01845 0.00165 0.00442 0.02175 -0.00237 27 4ZZ -0.01376 -0.00746 -0.00382 -0.00996 0.00779 28 4XY -0.00144 0.00305 -0.00713 0.00233 -0.00297 29 4XZ -0.00268 0.00572 0.00067 -0.00585 -0.00628 30 4YZ 0.00106 -0.00231 -0.00357 0.00096 -0.01163 31 3 C 1S -0.00459 0.00658 0.00371 -0.01012 -0.00313 32 2S 0.00658 -0.01954 -0.00845 0.02795 0.01041 33 2PX 0.00371 -0.00846 -0.10395 0.02504 0.03147 34 2PY 0.01012 -0.02795 -0.02502 0.03608 0.01683 35 2PZ -0.00313 0.01042 0.03146 -0.01683 -0.05690 36 3S 0.02760 -0.02935 -0.01387 0.03316 -0.02657 37 3PX 0.00344 -0.00831 -0.09452 0.02861 0.04063 38 3PY 0.01020 -0.00626 -0.00785 -0.01048 -0.02201 39 3PZ -0.00253 0.00977 0.02866 -0.01664 -0.04661 40 4XX -0.00044 -0.00028 -0.00117 0.00089 0.00130 41 4YY -0.00079 0.00055 0.00141 -0.00117 -0.00177 42 4ZZ -0.00044 -0.00001 0.00073 0.00036 0.00002 43 4XY -0.00018 0.00039 0.00017 -0.00082 -0.00109 44 4XZ 0.00002 0.00047 -0.00135 -0.00009 0.00096 45 4YZ 0.00037 -0.00055 -0.00098 0.00066 -0.00217 46 4 C 1S -0.00341 0.00799 0.00013 -0.01143 0.00945 47 2S 0.00805 -0.01931 0.00050 0.02691 -0.03038 48 2PX -0.00518 0.01249 -0.02109 -0.00683 0.01521 49 2PY 0.01241 -0.03302 0.00144 0.03368 -0.03576 50 2PZ -0.00307 0.00919 0.00883 -0.00518 0.01473 51 3S -0.00219 -0.01801 -0.00516 0.08499 0.04252 52 3PX 0.00079 0.00485 -0.02906 0.00006 -0.00316 53 3PY 0.00504 -0.01555 -0.01319 0.04883 0.01168 54 3PZ 0.00764 -0.00396 0.01655 0.00308 -0.04323 55 4XX -0.00014 0.00036 0.00090 -0.00028 -0.00089 56 4YY -0.00100 0.00208 0.00238 -0.00429 0.00262 57 4ZZ -0.00001 -0.00008 -0.00204 0.00059 0.00258 58 4XY 0.00018 -0.00030 0.00905 -0.00091 -0.00719 59 4XZ -0.00027 0.00062 0.00203 -0.00086 0.00004 60 4YZ 0.00211 -0.00444 -0.00466 0.00633 -0.00605 61 5 H 1S 0.01303 -0.02811 -0.00993 0.00382 -0.04387 62 2S 0.01856 -0.03297 -0.02491 -0.00036 -0.09600 63 6 H 1S -0.00745 0.01733 -0.00073 -0.01537 0.03355 64 2S -0.01207 0.02472 -0.00396 -0.03065 0.06995 65 7 C 1S -0.00178 0.00203 -0.01015 0.00432 0.00361 66 2S 0.00088 -0.01176 0.01513 -0.00319 -0.00713 67 2PX 0.00337 -0.00217 -0.09618 0.03274 0.05345 68 2PY 0.00036 -0.00341 0.02837 -0.01781 -0.01151 69 2PZ -0.00708 0.00896 0.08499 -0.02217 -0.05580 70 3S 0.01627 -0.00059 0.03824 -0.03810 0.00095 71 3PX -0.00364 0.00783 -0.05824 0.02308 0.04996 72 3PY -0.00002 -0.00570 0.03775 0.00624 -0.02707 73 3PZ 0.00155 0.00701 0.05985 -0.01613 -0.01994 74 4XX -0.00145 0.00260 0.00450 -0.00217 -0.00488 75 4YY -0.00025 -0.00060 -0.00146 0.00225 0.00099 76 4ZZ -0.00002 -0.00077 -0.00198 0.00006 0.00252 77 4XY 0.00060 -0.00158 -0.00189 -0.00082 0.00154 78 4XZ 0.00108 -0.00262 -0.00601 0.00200 0.00294 79 4YZ -0.00072 0.00176 0.00142 0.00062 -0.00120 80 8 H 1S 0.00590 -0.01362 -0.02038 0.00124 0.02040 81 2S 0.00655 -0.01226 -0.04793 0.01065 0.04127 82 9 C 1S -0.00087 0.00340 0.00345 -0.00462 -0.00223 83 2S 0.00284 -0.00361 -0.00871 0.00685 0.00600 84 2PX -0.00614 0.01796 0.00239 -0.00664 -0.00500 85 2PY 0.00131 -0.00281 -0.01762 0.01473 0.00876 86 2PZ 0.00598 -0.01531 -0.01206 0.00694 0.00835 87 3S -0.00273 -0.01789 -0.00114 0.04084 -0.00820 88 3PX -0.00469 0.01285 0.00853 -0.00807 -0.02081 89 3PY -0.00257 -0.00144 0.01041 0.01209 -0.01393 90 3PZ 0.00230 -0.01589 -0.00856 0.00736 -0.00722 91 4XX -0.00010 0.00008 -0.00067 -0.00035 0.00020 92 4YY 0.00014 -0.00011 0.00040 0.00009 -0.00049 93 4ZZ -0.00016 0.00093 -0.00007 -0.00083 -0.00005 94 4XY 0.00029 -0.00009 -0.00546 0.00217 0.00308 95 4XZ -0.00012 0.00031 0.00234 -0.00092 -0.00171 96 4YZ -0.00042 0.00030 0.00522 -0.00158 -0.00311 97 10 H 1S -0.00232 0.00538 0.01953 -0.00855 -0.01188 98 2S -0.00405 0.00722 0.03565 -0.01617 -0.03080 99 11 H 1S -0.00248 0.00754 0.00732 -0.00905 -0.00837 100 2S -0.00361 0.01354 0.02064 -0.02463 -0.02719 101 12 H 1S -0.05974 0.11313 0.03569 0.26354 -0.01521 102 2S -0.01318 0.02654 0.02584 0.24291 0.00122 103 13 C 1S -0.00188 0.00452 -0.00258 -0.00947 -0.00507 104 2S 0.00482 -0.00915 0.01152 0.01815 0.01179 105 2PX 0.00233 -0.01074 0.01516 0.00543 0.01074 106 2PY 0.01008 -0.02605 0.02638 0.03533 0.01527 107 2PZ 0.00332 -0.00980 0.00895 0.00623 0.01170 108 3S -0.00249 -0.01275 -0.02496 0.07999 0.03943 109 3PX -0.00056 -0.00525 0.01175 0.00077 0.01384 110 3PY 0.00694 -0.02183 0.01114 0.05357 0.01823 111 3PZ -0.00008 -0.00678 0.00008 0.00806 0.01469 112 4XX 0.00016 -0.00042 -0.00365 0.00128 0.00196 113 4YY -0.00049 0.00081 0.00065 -0.00189 -0.00247 114 4ZZ -0.00026 0.00065 0.00200 -0.00081 -0.00116 115 4XY -0.00116 0.00266 -0.00330 -0.00360 -0.00442 116 4XZ 0.00026 -0.00086 0.00015 0.00083 0.00124 117 4YZ -0.00106 0.00215 -0.00485 -0.00279 -0.00362 118 14 H 1S -0.00412 0.01082 -0.00464 -0.01090 -0.01587 119 2S -0.00541 0.01200 -0.00030 -0.02098 -0.02861 120 15 H 1S -0.00199 0.00839 -0.02438 -0.00437 -0.00381 121 2S -0.00264 0.00790 -0.03234 -0.01229 -0.00476 122 16 C 1S 0.01244 -0.02357 0.03607 0.02997 0.04416 123 2S -0.02396 0.03949 -0.07420 -0.05500 -0.09016 124 2PX -0.04791 0.10349 -0.10583 -0.09323 -0.15609 125 2PY -0.02374 0.04947 -0.08844 -0.03185 -0.07089 126 2PZ -0.04592 0.09405 -0.13906 -0.08289 -0.13092 127 3S 0.00574 0.02216 -0.05716 -0.11778 -0.11981 128 3PX -0.00940 0.03227 -0.05671 -0.04712 -0.07740 129 3PY -0.00508 0.00884 -0.04982 0.00332 -0.03349 130 3PZ -0.00844 0.03021 -0.07259 -0.04275 -0.05937 131 4XX -0.00124 0.00156 0.00791 -0.00281 -0.00508 132 4YY 0.00066 -0.00218 0.00160 0.00988 0.00164 133 4ZZ -0.00153 0.00225 -0.00636 -0.00273 0.00848 134 4XY -0.00307 0.00570 -0.00321 0.00243 -0.00650 135 4XZ -0.00455 0.00898 -0.00380 -0.00623 -0.00419 136 4YZ -0.00296 0.00534 -0.00633 0.00254 -0.00393 137 17 H 1S 0.00836 -0.01923 0.00782 0.00216 0.03479 138 2S 0.01324 -0.02578 -0.00586 0.01065 0.08286 139 18 H 1S 0.00784 -0.02317 0.02370 0.00466 0.01466 140 2S 0.01198 -0.02844 0.06285 0.00792 0.01757 141 19 O 1S -0.00086 0.00337 0.01007 -0.00120 -0.00238 142 2S 0.00268 -0.00669 -0.02196 0.00203 0.00742 143 2PX -0.00889 0.01757 0.06628 -0.01290 -0.02472 144 2PY 0.00038 0.00094 0.00085 -0.00425 -0.00146 145 2PZ 0.00866 -0.01317 -0.06209 0.01558 0.02921 146 3S 0.00061 -0.01746 -0.05591 0.00874 0.00523 147 3PX -0.00485 0.01409 0.05226 -0.01129 -0.01698 148 3PY -0.00011 0.00345 0.00651 -0.00475 -0.00072 149 3PZ 0.00749 -0.00983 -0.05298 0.01508 0.02888 150 4XX -0.00003 0.00044 0.00442 -0.00134 -0.00168 151 4YY 0.00025 0.00059 -0.00046 0.00067 0.00094 152 4ZZ 0.00030 0.00092 -0.00040 -0.00037 0.00115 153 4XY 0.00038 -0.00095 -0.00295 0.00044 0.00067 154 4XZ 0.00027 -0.00084 -0.00236 0.00032 0.00077 155 4YZ -0.00036 0.00061 0.00133 0.00013 -0.00079 156 20 O 1S 0.00002 -0.00146 -0.00291 0.00133 0.00101 157 2S -0.00038 0.00284 0.00860 -0.00304 -0.00527 158 2PX 0.00122 -0.00718 -0.00222 0.00519 0.00201 159 2PY -0.00050 0.00170 0.00768 -0.00657 -0.00397 160 2PZ -0.00102 0.00620 -0.00801 0.00389 0.00418 161 3S 0.00101 0.00704 0.01489 -0.00945 0.00560 162 3PX 0.00035 -0.00720 0.00158 0.00442 -0.00312 163 3PY -0.00002 0.00141 0.00583 -0.00675 -0.00124 164 3PZ -0.00184 0.00707 -0.00302 0.00182 -0.00072 165 4XX 0.00036 -0.00081 -0.00128 0.00060 0.00032 166 4YY -0.00018 -0.00013 0.00076 0.00003 -0.00104 167 4ZZ -0.00033 0.00024 0.00126 -0.00029 -0.00124 168 4XY -0.00006 -0.00026 0.00034 -0.00010 -0.00031 169 4XZ -0.00003 0.00020 0.00061 -0.00015 -0.00021 170 4YZ -0.00003 0.00005 0.00071 -0.00019 -0.00044 171 21 C 1S 0.00027 0.00024 -0.00298 0.00030 0.00114 172 2S -0.00037 -0.00033 0.00788 -0.00138 -0.00187 173 2PX 0.00136 -0.00248 -0.01145 0.00154 0.00334 174 2PY -0.00231 0.00450 0.02133 -0.00326 -0.00770 175 2PZ -0.00019 0.00111 -0.00274 0.00073 0.00114 176 3S -0.00011 -0.00143 0.01460 -0.00083 -0.00542 177 3PX 0.00091 -0.00222 -0.00299 0.00133 0.00394 178 3PY -0.00177 0.00297 0.02403 -0.00634 -0.01165 179 3PZ 0.00031 -0.00114 -0.01039 0.00087 0.00566 180 4XX 0.00038 -0.00037 -0.00278 0.00051 0.00110 181 4YY -0.00008 0.00011 0.00156 -0.00022 -0.00039 182 4ZZ -0.00012 0.00031 0.00053 -0.00017 -0.00010 183 4XY -0.00018 0.00052 0.00176 -0.00062 -0.00084 184 4XZ -0.00032 0.00043 0.00163 -0.00015 -0.00077 185 4YZ 0.00046 -0.00087 -0.00279 0.00053 0.00119 186 22 H 1S 0.00153 -0.00249 -0.01279 0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 -0.00104 -0.00239 189 2S -0.00194 0.00386 0.01247 -0.00334 -0.00851 21 22 23 24 25 21 3S 0.29356 22 3PX 0.03135 0.13458 23 3PY -0.00442 -0.02086 0.05436 24 3PZ -0.02128 -0.05104 0.00139 0.08688 25 4XX -0.01007 0.00215 -0.00209 -0.00293 0.00127 26 4YY 0.00408 0.00070 0.00642 -0.00124 -0.00040 27 4ZZ -0.00795 -0.00300 -0.00273 0.00383 0.00022 28 4XY 0.00191 -0.00336 0.00167 0.00001 -0.00012 29 4XZ 0.00466 0.00247 -0.00207 -0.00273 0.00009 30 4YZ -0.00247 -0.00016 0.00083 -0.00367 0.00033 31 3 C 1S 0.02759 0.00343 -0.01020 -0.00252 -0.00044 32 2S -0.02935 -0.00831 0.00626 0.00977 -0.00028 33 2PX -0.01388 -0.09452 0.00785 0.02867 -0.00117 34 2PY -0.03316 -0.02860 -0.01048 0.01663 -0.00089 35 2PZ -0.02657 0.04064 0.02201 -0.04661 0.00130 36 3S -0.04354 -0.01187 0.00697 -0.00803 0.00016 37 3PX -0.01187 -0.08214 0.00690 0.03536 -0.00162 38 3PY -0.00696 -0.00689 -0.01224 -0.00961 0.00008 39 3PZ -0.00803 0.03537 0.00961 -0.03040 0.00069 40 4XX 0.00016 -0.00162 -0.00008 0.00069 0.00004 41 4YY 0.00058 0.00113 0.00026 -0.00130 -0.00005 42 4ZZ 0.00039 0.00100 0.00042 0.00006 0.00011 43 4XY 0.00050 -0.00039 -0.00061 -0.00089 0.00008 44 4XZ 0.00045 -0.00136 -0.00046 0.00148 -0.00005 45 4YZ -0.00199 -0.00057 0.00084 -0.00190 0.00002 46 4 C 1S 0.00706 0.00155 -0.00344 0.00614 0.00018 47 2S -0.01923 -0.00071 0.00954 -0.01691 -0.00032 48 2PX 0.03007 -0.03301 -0.01632 0.02828 -0.00004 49 2PY -0.02492 -0.01268 -0.00508 -0.02794 -0.00146 50 2PZ 0.04787 0.01350 -0.00176 0.01867 0.00054 51 3S -0.00699 -0.02003 0.02323 0.02045 -0.00182 52 3PX 0.00547 -0.02961 -0.00540 0.01332 -0.00032 53 3PY -0.01195 -0.02142 0.00733 0.00760 -0.00178 54 3PZ 0.00647 0.02113 0.00345 -0.02031 0.00101 55 4XX 0.00071 0.00118 0.00002 -0.00014 0.00010 56 4YY 0.00177 0.00133 -0.00120 -0.00025 -0.00014 57 4ZZ 0.00061 -0.00192 -0.00061 0.00243 0.00001 58 4XY -0.00033 0.00702 -0.00063 -0.00475 0.00025 59 4XZ 0.00094 0.00233 -0.00008 0.00025 0.00002 60 4YZ -0.00699 -0.00236 0.00322 -0.00245 0.00016 61 5 H 1S -0.05137 0.00537 0.00706 -0.01816 0.00274 62 2S -0.05570 0.00627 0.00967 -0.03605 0.00426 63 6 H 1S 0.03976 -0.00069 -0.00619 0.02891 -0.00008 64 2S 0.04600 -0.00681 -0.01435 0.04555 -0.00094 65 7 C 1S 0.00643 0.00004 0.00140 0.00539 -0.00117 66 2S -0.00116 0.00216 -0.00541 -0.00890 0.00203 67 2PX 0.00328 -0.06339 0.00958 0.04567 -0.00413 68 2PY -0.00311 0.01665 0.00035 -0.02345 0.00260 69 2PZ 0.03657 0.06051 -0.02169 -0.04285 0.00356 70 3S 0.01385 0.01593 -0.01742 -0.01386 0.00247 71 3PX 0.00397 -0.04195 0.00784 0.03718 -0.00353 72 3PY -0.00071 0.02789 -0.00033 -0.02218 0.00196 73 3PZ 0.01977 0.03871 -0.01252 -0.02313 0.00187 74 4XX 0.00639 0.00377 -0.00275 -0.00391 -0.00016 75 4YY -0.00161 -0.00109 0.00074 0.00119 -0.00007 76 4ZZ -0.00389 -0.00145 0.00224 0.00186 0.00014 77 4XY 0.00038 -0.00156 -0.00189 0.00098 0.00005 78 4XZ -0.00235 -0.00458 0.00115 0.00211 0.00007 79 4YZ 0.00168 0.00232 0.00026 0.00021 -0.00008 80 8 H 1S -0.02749 -0.02254 0.01069 0.00693 0.00073 81 2S -0.03277 -0.04294 0.01626 0.02357 -0.00068 82 9 C 1S -0.00191 0.00291 0.00120 -0.00259 0.00024 83 2S -0.00263 -0.00729 0.00026 0.00498 -0.00030 84 2PX -0.00496 0.01485 0.01266 0.00067 -0.00127 85 2PY -0.00301 -0.01430 -0.00282 0.01855 -0.00119 86 2PZ -0.00919 -0.02574 -0.00905 -0.00178 0.00139 87 3S -0.00973 -0.00299 0.00289 -0.00038 0.00013 88 3PX -0.00119 0.01712 0.00775 -0.00678 -0.00033 89 3PY -0.00634 0.01235 0.00361 -0.00139 0.00014 90 3PZ -0.00801 -0.01411 -0.00454 -0.00698 0.00142 91 4XX 0.00043 -0.00098 -0.00086 -0.00015 -0.00003 92 4YY 0.00088 0.00024 -0.00030 -0.00009 0.00002 93 4ZZ -0.00051 0.00054 0.00100 -0.00011 0.00000 94 4XY 0.00001 -0.00373 0.00080 0.00275 -0.00022 95 4XZ -0.00077 0.00234 0.00078 -0.00178 0.00009 96 4YZ 0.00202 0.00404 -0.00121 -0.00259 0.00017 97 10 H 1S 0.00796 0.02138 0.00249 -0.01045 0.00033 98 2S 0.00730 0.03645 0.00298 -0.02163 0.00129 99 11 H 1S 0.00684 0.00885 0.00887 -0.00707 0.00003 100 2S 0.01579 0.02051 0.00300 -0.01989 0.00000 101 12 H 1S 0.11157 0.00248 0.08502 -0.01080 -0.00811 102 2S 0.03260 -0.00816 0.07297 0.00333 -0.00547 103 13 C 1S 0.00063 -0.00005 -0.00297 -0.00497 0.00045 104 2S -0.00690 0.00391 0.00873 0.00965 -0.00095 105 2PX 0.01494 0.01466 -0.02169 0.02705 -0.00047 106 2PY -0.02630 0.01498 0.01261 0.01784 -0.00243 107 2PZ -0.01129 0.00689 -0.01256 0.01018 -0.00109 108 3S -0.00944 -0.02905 0.02681 0.03637 -0.00264 109 3PX 0.01044 0.00963 -0.01197 0.01674 0.00002 110 3PY -0.01954 0.00004 0.01613 0.01327 -0.00159 111 3PZ -0.00764 0.00018 -0.00304 0.01047 -0.00061 112 4XX -0.00068 -0.00402 0.00000 0.00058 -0.00003 113 4YY 0.00049 0.00173 -0.00037 -0.00042 0.00006 114 4ZZ 0.00034 0.00215 0.00033 -0.00125 0.00010 115 4XY 0.00074 -0.00167 0.00002 -0.00246 -0.00019 116 4XZ -0.00067 0.00002 -0.00076 0.00127 -0.00006 117 4YZ 0.00239 -0.00205 -0.00053 -0.00114 0.00022 118 14 H 1S 0.01433 0.00148 0.00439 -0.00934 0.00148 119 2S 0.01287 0.01139 0.00184 -0.01853 0.00239 120 15 H 1S -0.00714 -0.02215 0.00996 -0.01260 -0.00032 121 2S -0.00384 -0.02883 0.00251 -0.01211 -0.00043 122 16 C 1S 0.00108 0.00169 0.00483 0.00524 -0.00217 123 2S 0.01380 -0.01259 -0.01502 -0.01805 0.00325 124 2PX 0.06880 -0.04389 -0.00852 -0.05917 -0.00835 125 2PY 0.03174 -0.03957 -0.01131 -0.02975 0.00373 126 2PZ 0.09340 -0.03897 -0.01734 -0.04187 0.00582 127 3S -0.00960 0.01345 -0.02718 -0.03145 0.00542 128 3PX 0.01393 -0.02375 -0.00357 -0.02816 -0.00302 129 3PY 0.00117 -0.02541 -0.00175 -0.00868 0.00205 130 3PZ 0.02437 -0.02247 -0.00470 -0.01694 0.00314 131 4XX 0.00363 0.00668 -0.00209 -0.00403 0.00072 132 4YY -0.00155 -0.00045 0.00350 0.00121 -0.00030 133 4ZZ -0.00028 -0.00567 -0.00006 0.00431 -0.00057 134 4XY 0.00384 -0.00178 0.00226 -0.00329 -0.00043 135 4XZ 0.00794 -0.00103 -0.00120 -0.00202 -0.00031 136 4YZ 0.00518 -0.00284 0.00178 -0.00106 0.00007 137 17 H 1S -0.03973 -0.00861 -0.00045 0.01726 -0.00315 138 2S -0.04434 -0.02827 0.00503 0.03715 -0.00459 139 18 H 1S -0.01004 0.02695 -0.01210 0.00690 0.00852 140 2S -0.00441 0.04469 -0.01397 -0.00203 0.00744 141 19 O 1S 0.00144 0.00263 0.00207 -0.00641 0.00006 142 2S 0.00391 -0.00682 -0.00694 0.01294 -0.00007 143 2PX 0.04870 0.04551 -0.02806 -0.03116 -0.00328 144 2PY -0.02110 0.01180 -0.00719 0.01289 0.00016 145 2PZ -0.09213 -0.03824 0.05303 0.04298 0.00251 146 3S -0.02043 -0.02385 -0.00111 0.02508 -0.00018 147 3PX 0.04106 0.03456 -0.02404 -0.02365 -0.00191 148 3PY -0.00960 0.01157 -0.00613 0.00743 -0.00012 149 3PZ -0.06530 -0.03392 0.03855 0.03639 0.00158 150 4XX 0.00033 0.00300 -0.00034 -0.00159 0.00023 151 4YY 0.00178 -0.00115 0.00060 -0.00051 -0.00007 152 4ZZ 0.00200 -0.00059 -0.00102 0.00014 -0.00017 153 4XY -0.00204 -0.00209 0.00096 0.00127 0.00014 154 4XZ -0.00053 -0.00173 0.00002 0.00067 0.00003 155 4YZ 0.00375 0.00076 -0.00165 -0.00120 -0.00017 156 20 O 1S 0.00457 -0.00208 -0.00260 0.00092 -0.00012 157 2S -0.01157 0.00614 0.00614 -0.00469 0.00034 158 2PX 0.01282 -0.00674 -0.01518 0.00523 -0.00028 159 2PY -0.00840 0.00804 -0.00076 -0.00886 0.00028 160 2PZ -0.00223 0.00040 0.01152 0.00888 -0.00064 161 3S -0.00785 0.01129 0.00441 0.00202 -0.00003 162 3PX 0.00781 -0.00337 -0.01145 -0.00045 0.00008 163 3PY -0.00526 0.00638 -0.00116 -0.00584 0.00023 164 3PZ -0.00102 0.00407 0.00956 0.00421 -0.00059 165 4XX -0.00078 -0.00131 0.00004 0.00027 0.00006 166 4YY -0.00018 0.00066 0.00002 -0.00119 0.00002 167 4ZZ 0.00069 0.00124 -0.00035 -0.00071 -0.00001 168 4XY 0.00056 0.00016 -0.00050 -0.00023 0.00001 169 4XZ 0.00010 0.00064 0.00005 -0.00038 -0.00001 170 4YZ 0.00019 0.00054 0.00017 -0.00034 0.00004 171 21 C 1S -0.00368 -0.00193 0.00126 0.00180 0.00012 172 2S 0.00582 0.00377 -0.00123 -0.00621 -0.00003 173 2PX -0.01153 -0.00373 0.00221 0.01195 0.00057 174 2PY 0.01393 0.01392 0.00028 -0.01122 -0.00046 175 2PZ 0.00544 -0.00371 -0.00570 0.00117 -0.00027 176 3S 0.00443 0.00691 -0.00086 -0.00892 0.00036 177 3PX -0.00017 -0.00163 -0.00249 0.00283 0.00001 178 3PY 0.00332 0.01832 -0.00133 -0.01093 0.00026 179 3PZ -0.00744 -0.00652 0.00363 0.00588 0.00012 180 4XX -0.00272 -0.00165 0.00215 0.00123 0.00011 181 4YY 0.00080 0.00111 -0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 0.00018 -0.00126 -0.00035 -0.00006 183 4XY -0.00033 0.00147 -0.00048 -0.00065 0.00003 184 4XZ 0.00332 0.00067 -0.00188 -0.00154 -0.00013 185 4YZ -0.00359 -0.00202 0.00136 0.00160 0.00013 186 22 H 1S -0.01620 -0.00530 0.01053 0.00920 0.00061 187 2S -0.02884 -0.01287 0.01947 0.01837 0.00067 188 23 H 1S 0.01209 0.00158 -0.00876 -0.00402 -0.00031 189 2S 0.02085 0.00651 -0.01474 -0.00777 -0.00056 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00083 0.00134 28 4XY 0.00016 -0.00014 0.00038 29 4XZ -0.00034 -0.00007 -0.00002 0.00090 30 4YZ -0.00008 -0.00006 0.00024 0.00012 0.00071 31 3 C 1S -0.00079 -0.00044 0.00018 0.00002 -0.00037 32 2S 0.00055 -0.00001 -0.00039 0.00047 0.00055 33 2PX 0.00141 0.00073 -0.00017 -0.00135 0.00099 34 2PY 0.00117 -0.00036 -0.00082 0.00009 0.00066 35 2PZ -0.00177 0.00002 0.00109 0.00096 0.00217 36 3S 0.00058 0.00039 -0.00050 0.00045 0.00199 37 3PX 0.00113 0.00100 0.00039 -0.00136 0.00057 38 3PY -0.00026 -0.00042 -0.00061 0.00046 0.00084 39 3PZ -0.00130 0.00006 0.00089 0.00148 0.00190 40 4XX -0.00005 0.00011 -0.00008 -0.00005 -0.00002 41 4YY 0.00037 -0.00018 0.00010 -0.00001 -0.00011 42 4ZZ -0.00018 0.00007 0.00000 -0.00011 0.00007 43 4XY -0.00010 0.00000 -0.00018 0.00011 -0.00008 44 4XZ -0.00001 -0.00011 -0.00011 0.00039 -0.00003 45 4YZ 0.00011 -0.00007 -0.00008 0.00003 -0.00021 46 4 C 1S -0.00185 0.00103 0.00017 0.00043 0.00123 47 2S 0.00428 -0.00218 -0.00048 -0.00068 -0.00226 48 2PX 0.00018 -0.00229 -0.00264 0.00707 0.00037 49 2PY 0.00989 -0.00349 -0.00132 -0.00076 -0.00717 50 2PZ -0.00142 0.00131 0.00153 -0.00333 0.00061 51 3S 0.00641 -0.00234 -0.00039 -0.00340 -0.00410 52 3PX 0.00066 -0.00170 -0.00147 0.00530 0.00031 53 3PY 0.00506 -0.00134 -0.00021 -0.00078 -0.00249 54 3PZ -0.00003 -0.00003 0.00093 -0.00191 0.00173 55 4XX -0.00018 0.00002 0.00005 0.00005 0.00020 56 4YY -0.00003 0.00017 -0.00007 0.00008 -0.00038 57 4ZZ -0.00025 0.00009 -0.00001 -0.00001 0.00028 58 4XY 0.00002 -0.00023 -0.00017 0.00047 0.00009 59 4XZ -0.00012 -0.00001 0.00005 0.00007 0.00005 60 4YZ 0.00015 0.00012 0.00015 -0.00009 0.00029 61 5 H 1S -0.00556 0.00659 0.00010 0.00402 0.00406 62 2S -0.00527 0.00408 0.00095 0.00382 0.00629 63 6 H 1S -0.00253 0.00052 0.00010 -0.00007 0.00104 64 2S -0.00367 0.00154 0.00001 -0.00003 0.00036 65 7 C 1S 0.00008 -0.00041 0.00011 0.00101 -0.00033 66 2S -0.00132 0.00005 -0.00072 -0.00281 0.00076 67 2PX 0.00200 -0.00061 0.00214 0.00601 -0.00200 68 2PY -0.00199 0.00069 0.00057 -0.00293 -0.00008 69 2PZ -0.00090 -0.00119 -0.00182 -0.00182 0.00168 70 3S -0.00286 0.00019 -0.00121 -0.00361 0.00034 71 3PX 0.00204 -0.00070 0.00115 0.00414 -0.00204 72 3PY 0.00003 -0.00085 -0.00007 -0.00154 0.00065 73 3PZ -0.00072 -0.00039 -0.00128 -0.00210 0.00043 74 4XX 0.00001 -0.00010 0.00002 0.00029 0.00009 75 4YY 0.00015 0.00002 0.00001 -0.00009 0.00000 76 4ZZ -0.00003 0.00004 0.00003 0.00001 -0.00010 77 4XY -0.00011 0.00014 -0.00001 -0.00024 0.00002 78 4XZ -0.00007 0.00016 0.00011 -0.00027 -0.00001 79 4YZ 0.00014 -0.00021 0.00003 0.00044 -0.00005 80 8 H 1S -0.00119 0.00145 0.00043 -0.00289 -0.00033 81 2S -0.00045 0.00205 0.00066 -0.00206 -0.00100 82 9 C 1S -0.00007 0.00001 0.00027 0.00049 -0.00025 83 2S 0.00036 0.00038 -0.00025 -0.00107 0.00040 84 2PX 0.00064 -0.00194 0.00123 0.00619 -0.00130 85 2PY 0.00103 -0.00083 -0.00074 0.00141 0.00016 86 2PZ -0.00063 0.00185 -0.00073 -0.00555 0.00105 87 3S 0.00170 0.00004 -0.00048 -0.00208 0.00116 88 3PX 0.00053 -0.00198 0.00048 0.00506 -0.00053 89 3PY 0.00098 -0.00133 -0.00017 0.00188 0.00013 90 3PZ -0.00051 0.00116 -0.00049 -0.00352 0.00100 91 4XX -0.00004 0.00004 0.00002 -0.00011 0.00003 92 4YY -0.00001 -0.00003 -0.00003 -0.00004 0.00003 93 4ZZ 0.00001 -0.00004 0.00007 0.00023 -0.00008 94 4XY 0.00012 -0.00002 0.00009 0.00026 -0.00010 95 4XZ -0.00006 0.00003 0.00008 -0.00006 0.00001 96 4YZ -0.00007 -0.00005 -0.00009 -0.00011 0.00008 97 10 H 1S -0.00020 -0.00034 0.00021 0.00086 -0.00012 98 2S -0.00042 -0.00109 0.00013 0.00196 -0.00006 99 11 H 1S 0.00087 -0.00035 0.00061 -0.00011 -0.00036 100 2S 0.00156 -0.00131 0.00078 0.00002 -0.00046 101 12 H 1S 0.01662 -0.01016 0.00237 -0.00185 -0.00063 102 2S 0.01575 -0.00812 0.00162 -0.00344 -0.00082 103 13 C 1S -0.00142 0.00046 -0.00079 0.00011 -0.00080 104 2S 0.00319 -0.00115 0.00142 -0.00021 0.00154 105 2PX 0.00069 -0.00134 0.00048 0.00108 0.00075 106 2PY 0.00808 -0.00239 0.00547 -0.00207 0.00493 107 2PZ 0.00084 -0.00022 0.00059 0.00078 0.00059 108 3S 0.00575 -0.00201 0.00198 -0.00035 0.00156 109 3PX -0.00022 -0.00032 0.00015 0.00028 0.00036 110 3PY 0.00556 -0.00155 0.00250 -0.00257 0.00195 111 3PZ 0.00032 0.00032 0.00042 0.00025 0.00007 112 4XX -0.00010 0.00014 -0.00020 -0.00013 -0.00011 113 4YY 0.00009 -0.00005 0.00026 0.00024 0.00023 114 4ZZ -0.00023 0.00001 -0.00012 0.00004 -0.00014 115 4XY -0.00016 0.00019 0.00005 0.00006 0.00017 116 4XZ 0.00006 -0.00004 0.00001 0.00006 0.00001 117 4YZ -0.00012 -0.00025 0.00011 0.00007 0.00011 118 14 H 1S -0.00152 -0.00049 -0.00075 0.00039 -0.00062 119 2S -0.00248 -0.00056 -0.00054 0.00038 -0.00067 120 15 H 1S -0.00102 0.00149 -0.00087 -0.00039 -0.00054 121 2S -0.00202 0.00252 -0.00114 -0.00119 -0.00035 122 16 C 1S 0.00156 -0.00143 -0.00238 -0.00437 -0.00280 123 2S -0.00345 0.00169 0.00462 0.00809 0.00538 124 2PX -0.00282 0.00375 0.00337 0.00315 0.00632 125 2PY -0.00944 0.00316 -0.00344 0.00565 -0.00256 126 2PZ -0.00290 -0.00993 0.00553 0.00345 0.00441 127 3S -0.00724 0.00263 0.00421 0.01029 0.00641 128 3PX -0.00228 0.00258 0.00160 0.00109 0.00361 129 3PY -0.00365 0.00115 -0.00156 0.00312 -0.00078 130 3PZ -0.00214 -0.00367 0.00259 0.00117 0.00221 131 4XX -0.00025 -0.00050 -0.00023 0.00024 -0.00007 132 4YY 0.00084 -0.00035 0.00017 -0.00032 0.00012 133 4ZZ -0.00041 0.00080 -0.00011 -0.00005 -0.00032 134 4XY 0.00024 -0.00003 0.00014 0.00001 0.00019 135 4XZ -0.00014 -0.00018 0.00017 0.00018 0.00010 136 4YZ 0.00018 -0.00051 0.00025 -0.00001 0.00011 137 17 H 1S -0.00269 0.00875 -0.00196 0.00197 -0.00112 138 2S -0.00207 0.00871 -0.00230 -0.00141 -0.00287 139 18 H 1S -0.00239 -0.00292 -0.00078 0.00297 -0.00156 140 2S -0.00166 -0.00322 -0.00206 0.00037 -0.00201 141 19 O 1S 0.00031 0.00003 -0.00009 0.00002 0.00011 142 2S -0.00072 -0.00014 0.00028 -0.00003 -0.00026 143 2PX 0.00077 -0.00034 -0.00102 0.00068 0.00025 144 2PY 0.00000 -0.00011 0.00006 0.00041 -0.00032 145 2PZ 0.00015 0.00078 0.00019 -0.00164 -0.00033 146 3S -0.00078 0.00104 0.00071 -0.00046 0.00033 147 3PX 0.00033 -0.00043 -0.00084 0.00008 0.00012 148 3PY 0.00010 -0.00035 -0.00010 0.00087 -0.00035 149 3PZ 0.00028 0.00031 0.00031 -0.00070 -0.00054 150 4XX -0.00008 -0.00007 -0.00009 -0.00016 0.00002 151 4YY 0.00004 -0.00002 0.00001 -0.00008 -0.00002 152 4ZZ 0.00001 -0.00003 0.00003 0.00015 -0.00008 153 4XY -0.00002 0.00001 0.00002 0.00003 0.00001 154 4XZ -0.00005 0.00005 0.00005 -0.00011 0.00001 155 4YZ 0.00004 -0.00006 0.00001 0.00017 0.00001 156 20 O 1S -0.00012 -0.00010 -0.00009 -0.00001 0.00003 157 2S 0.00021 0.00019 0.00022 -0.00001 0.00002 158 2PX -0.00017 0.00013 -0.00113 -0.00181 0.00051 159 2PY -0.00052 0.00023 0.00053 -0.00036 -0.00004 160 2PZ 0.00104 -0.00054 0.00061 0.00291 -0.00067 161 3S 0.00004 0.00037 0.00019 -0.00034 -0.00034 162 3PX -0.00017 0.00021 -0.00088 -0.00170 0.00056 163 3PY -0.00054 0.00038 0.00043 -0.00067 -0.00006 164 3PZ 0.00085 -0.00068 0.00053 0.00291 -0.00055 165 4XX -0.00001 0.00007 -0.00002 -0.00018 0.00003 166 4YY -0.00001 0.00001 0.00003 -0.00004 0.00002 167 4ZZ 0.00000 -0.00008 -0.00001 0.00017 -0.00001 168 4XY -0.00003 0.00002 -0.00002 -0.00010 0.00002 169 4XZ 0.00000 0.00001 0.00003 0.00000 0.00000 170 4YZ 0.00001 0.00000 0.00000 0.00002 -0.00001 171 21 C 1S 0.00016 0.00000 0.00009 0.00028 -0.00002 172 2S -0.00029 0.00021 -0.00009 -0.00103 0.00011 173 2PX -0.00007 -0.00019 0.00001 0.00039 -0.00014 174 2PY 0.00011 -0.00036 -0.00032 0.00031 0.00006 175 2PZ 0.00020 0.00013 0.00026 0.00035 -0.00013 176 3S -0.00018 0.00015 -0.00023 -0.00132 0.00028 177 3PX -0.00014 0.00032 0.00005 -0.00112 -0.00004 178 3PY -0.00009 -0.00034 -0.00020 0.00033 0.00009 179 3PZ 0.00009 0.00010 0.00030 0.00019 -0.00027 180 4XX 0.00000 -0.00001 0.00007 0.00008 -0.00004 181 4YY 0.00002 0.00000 -0.00007 -0.00004 0.00001 182 4ZZ 0.00000 -0.00003 0.00001 0.00008 -0.00002 183 4XY 0.00001 -0.00002 0.00002 0.00005 -0.00001 184 4XZ 0.00001 -0.00001 0.00000 0.00002 0.00003 185 4YZ -0.00004 0.00006 0.00000 -0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 0.00014 0.00018 -0.00016 187 2S 0.00015 -0.00040 0.00043 0.00174 -0.00049 188 23 H 1S -0.00002 0.00003 0.00004 -0.00001 0.00002 189 2S -0.00005 -0.00026 -0.00022 0.00094 0.00021 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.06108 0.32601 33 2PX -0.00137 -0.00135 0.34895 34 2PY 0.00186 0.00372 -0.01259 0.41139 35 2PZ -0.00409 0.00570 0.03323 0.01965 0.39186 36 3S -0.19677 0.28868 0.04142 -0.00160 0.00462 37 3PX -0.00513 0.00814 0.20157 0.02642 -0.03981 38 3PY -0.00719 -0.00824 0.02144 0.13270 0.01205 39 3PZ 0.00797 -0.01693 -0.04362 -0.00315 0.16555 40 4XX -0.01165 -0.01268 0.00008 0.00550 -0.00825 41 4YY -0.01845 0.00165 0.00442 -0.02175 -0.00237 42 4ZZ -0.01376 -0.00746 -0.00382 0.00996 0.00779 43 4XY 0.00144 -0.00305 0.00713 0.00232 0.00298 44 4XZ -0.00268 0.00572 0.00067 0.00586 -0.00628 45 4YZ -0.00106 0.00231 0.00357 0.00096 0.01163 46 4 C 1S 0.01820 -0.03388 -0.01248 -0.03914 -0.06920 47 2S -0.03656 0.06338 0.02889 0.07809 0.14401 48 2PX 0.01017 -0.01982 0.18249 0.00826 -0.15744 49 2PY 0.03660 -0.07636 -0.00837 -0.05066 -0.15689 50 2PZ 0.07344 -0.14774 -0.12423 -0.15362 -0.18244 51 3S 0.00947 0.01599 0.01396 0.09103 0.06288 52 3PX -0.00716 0.00750 0.12105 0.02348 -0.07217 53 3PY 0.00664 -0.01372 0.00595 0.00956 -0.08828 54 3PZ 0.00572 -0.03328 -0.06024 -0.05155 -0.01035 55 4XX 0.00197 -0.00391 -0.00460 -0.00268 -0.00489 56 4YY 0.00121 -0.00333 -0.00045 -0.01327 -0.00352 57 4ZZ -0.00362 0.00683 0.00425 0.00905 -0.00331 58 4XY -0.00128 0.00250 -0.00553 -0.00056 0.00434 59 4XZ -0.00125 0.00243 -0.00985 0.00317 0.00244 60 4YZ -0.00482 0.00896 0.00406 -0.00230 0.00890 61 5 H 1S -0.00745 0.01733 -0.00073 0.01537 0.03355 62 2S -0.01207 0.02472 -0.00396 0.03065 0.06995 63 6 H 1S 0.01303 -0.02811 -0.00994 -0.00382 -0.04387 64 2S 0.01856 -0.03297 -0.02490 0.00037 -0.09601 65 7 C 1S -0.00087 0.00340 0.00345 0.00462 -0.00223 66 2S 0.00284 -0.00361 -0.00871 -0.00684 0.00600 67 2PX -0.00614 0.01795 0.00239 0.00664 -0.00500 68 2PY -0.00131 0.00281 0.01762 0.01472 -0.00875 69 2PZ 0.00598 -0.01530 -0.01206 -0.00694 0.00835 70 3S -0.00273 -0.01789 -0.00114 -0.04083 -0.00819 71 3PX -0.00469 0.01285 0.00853 0.00807 -0.02081 72 3PY 0.00257 0.00144 -0.01041 0.01209 0.01393 73 3PZ 0.00230 -0.01589 -0.00856 -0.00736 -0.00722 74 4XX -0.00010 0.00008 -0.00067 0.00035 0.00020 75 4YY 0.00014 -0.00011 0.00040 -0.00008 -0.00049 76 4ZZ -0.00016 0.00093 -0.00007 0.00083 -0.00005 77 4XY -0.00029 0.00009 0.00546 0.00217 -0.00308 78 4XZ -0.00012 0.00031 0.00234 0.00092 -0.00171 79 4YZ 0.00042 -0.00030 -0.00522 -0.00158 0.00311 80 8 H 1S -0.00232 0.00538 0.01953 0.00854 -0.01188 81 2S -0.00405 0.00722 0.03566 0.01617 -0.03080 82 9 C 1S -0.00178 0.00203 -0.01014 -0.00432 0.00361 83 2S 0.00088 -0.01175 0.01512 0.00318 -0.00712 84 2PX 0.00337 -0.00217 -0.09617 -0.03273 0.05344 85 2PY -0.00036 0.00341 -0.02837 -0.01780 0.01151 86 2PZ -0.00708 0.00896 0.08499 0.02216 -0.05580 87 3S 0.01627 -0.00059 0.03824 0.03809 0.00095 88 3PX -0.00364 0.00783 -0.05824 -0.02307 0.04996 89 3PY 0.00003 0.00570 -0.03775 0.00623 0.02707 90 3PZ 0.00155 0.00701 0.05985 0.01612 -0.01994 91 4XX -0.00145 0.00260 0.00450 0.00217 -0.00488 92 4YY -0.00025 -0.00060 -0.00146 -0.00225 0.00099 93 4ZZ -0.00002 -0.00077 -0.00198 -0.00006 0.00252 94 4XY -0.00060 0.00158 0.00189 -0.00082 -0.00154 95 4XZ 0.00108 -0.00262 -0.00601 -0.00199 0.00294 96 4YZ 0.00072 -0.00176 -0.00142 0.00062 0.00120 97 10 H 1S 0.00589 -0.01361 -0.02038 -0.00124 0.02040 98 2S 0.00655 -0.01226 -0.04792 -0.01064 0.04126 99 11 H 1S -0.05974 0.11313 0.03567 -0.26354 -0.01521 100 2S -0.01318 0.02654 0.02583 -0.24292 0.00122 101 12 H 1S -0.00248 0.00754 0.00733 0.00905 -0.00837 102 2S -0.00361 0.01354 0.02065 0.02463 -0.02720 103 13 C 1S 0.01244 -0.02357 0.03607 -0.02998 0.04416 104 2S -0.02396 0.03949 -0.07420 0.05501 -0.09016 105 2PX -0.04790 0.10348 -0.10579 0.09324 -0.15608 106 2PY 0.02375 -0.04949 0.08845 -0.03187 0.07091 107 2PZ -0.04592 0.09406 -0.13905 0.08292 -0.13093 108 3S 0.00574 0.02217 -0.05713 0.11779 -0.11982 109 3PX -0.00940 0.03226 -0.05668 0.04712 -0.07740 110 3PY 0.00508 -0.00884 0.04983 0.00331 0.03350 111 3PZ -0.00844 0.03021 -0.07258 0.04277 -0.05938 112 4XX -0.00124 0.00156 0.00791 0.00281 -0.00508 113 4YY 0.00066 -0.00218 0.00160 -0.00988 0.00164 114 4ZZ -0.00153 0.00225 -0.00636 0.00273 0.00848 115 4XY 0.00307 -0.00570 0.00321 0.00243 0.00650 116 4XZ -0.00455 0.00898 -0.00379 0.00623 -0.00419 117 4YZ 0.00296 -0.00534 0.00633 0.00254 0.00393 118 14 H 1S 0.00836 -0.01923 0.00781 -0.00216 0.03479 119 2S 0.01324 -0.02578 -0.00586 -0.01065 0.08285 120 15 H 1S 0.00784 -0.02317 0.02370 -0.00466 0.01467 121 2S 0.01198 -0.02844 0.06285 -0.00793 0.01757 122 16 C 1S -0.00188 0.00452 -0.00258 0.00947 -0.00507 123 2S 0.00482 -0.00915 0.01152 -0.01815 0.01179 124 2PX 0.00233 -0.01074 0.01516 -0.00543 0.01074 125 2PY -0.01008 0.02605 -0.02638 0.03533 -0.01528 126 2PZ 0.00332 -0.00980 0.00895 -0.00623 0.01170 127 3S -0.00249 -0.01275 -0.02497 -0.07999 0.03943 128 3PX -0.00056 -0.00525 0.01174 -0.00077 0.01384 129 3PY -0.00694 0.02183 -0.01114 0.05358 -0.01823 130 3PZ -0.00008 -0.00677 0.00008 -0.00806 0.01469 131 4XX 0.00016 -0.00042 -0.00365 -0.00128 0.00196 132 4YY -0.00049 0.00081 0.00065 0.00189 -0.00247 133 4ZZ -0.00026 0.00065 0.00200 0.00081 -0.00116 134 4XY 0.00116 -0.00266 0.00330 -0.00360 0.00442 135 4XZ 0.00026 -0.00086 0.00015 -0.00083 0.00124 136 4YZ 0.00106 -0.00215 0.00485 -0.00279 0.00362 137 17 H 1S -0.00412 0.01082 -0.00465 0.01090 -0.01587 138 2S -0.00541 0.01200 -0.00031 0.02098 -0.02861 139 18 H 1S -0.00199 0.00839 -0.02437 0.00437 -0.00381 140 2S -0.00264 0.00790 -0.03233 0.01229 -0.00476 141 19 O 1S 0.00002 -0.00145 -0.00291 -0.00133 0.00101 142 2S -0.00038 0.00284 0.00860 0.00304 -0.00527 143 2PX 0.00122 -0.00718 -0.00222 -0.00519 0.00202 144 2PY 0.00050 -0.00170 -0.00768 -0.00657 0.00397 145 2PZ -0.00102 0.00620 -0.00800 -0.00389 0.00418 146 3S 0.00101 0.00704 0.01490 0.00945 0.00560 147 3PX 0.00035 -0.00720 0.00157 -0.00442 -0.00312 148 3PY 0.00002 -0.00141 -0.00583 -0.00675 0.00124 149 3PZ -0.00184 0.00706 -0.00302 -0.00182 -0.00072 150 4XX 0.00036 -0.00081 -0.00128 -0.00060 0.00032 151 4YY -0.00018 -0.00013 0.00076 -0.00003 -0.00104 152 4ZZ -0.00033 0.00024 0.00126 0.00029 -0.00124 153 4XY 0.00006 0.00026 -0.00034 -0.00010 0.00031 154 4XZ -0.00003 0.00020 0.00061 0.00015 -0.00021 155 4YZ 0.00003 -0.00005 -0.00071 -0.00019 0.00044 156 20 O 1S -0.00086 0.00337 0.01007 0.00120 -0.00238 157 2S 0.00268 -0.00668 -0.02195 -0.00203 0.00742 158 2PX -0.00889 0.01756 0.06628 0.01290 -0.02472 159 2PY -0.00038 -0.00094 -0.00085 -0.00424 0.00146 160 2PZ 0.00866 -0.01317 -0.06209 -0.01558 0.02921 161 3S 0.00061 -0.01746 -0.05591 -0.00874 0.00523 162 3PX -0.00484 0.01409 0.05226 0.01129 -0.01698 163 3PY 0.00011 -0.00345 -0.00650 -0.00475 0.00072 164 3PZ 0.00749 -0.00983 -0.05298 -0.01507 0.02888 165 4XX -0.00003 0.00044 0.00442 0.00134 -0.00168 166 4YY 0.00025 0.00059 -0.00045 -0.00067 0.00094 167 4ZZ 0.00030 0.00092 -0.00040 0.00037 0.00115 168 4XY -0.00038 0.00095 0.00295 0.00044 -0.00067 169 4XZ 0.00027 -0.00084 -0.00236 -0.00032 0.00077 170 4YZ 0.00036 -0.00061 -0.00133 0.00013 0.00079 171 21 C 1S 0.00027 0.00024 -0.00298 -0.00030 0.00114 172 2S -0.00037 -0.00033 0.00788 0.00138 -0.00187 173 2PX 0.00136 -0.00248 -0.01145 -0.00154 0.00334 174 2PY 0.00231 -0.00450 -0.02133 -0.00326 0.00770 175 2PZ -0.00019 0.00111 -0.00274 -0.00073 0.00114 176 3S -0.00011 -0.00143 0.01460 0.00083 -0.00543 177 3PX 0.00091 -0.00222 -0.00299 -0.00133 0.00394 178 3PY 0.00177 -0.00297 -0.02403 -0.00634 0.01165 179 3PZ 0.00031 -0.00114 -0.01039 -0.00087 0.00566 180 4XX 0.00038 -0.00037 -0.00278 -0.00051 0.00110 181 4YY -0.00008 0.00011 0.00156 0.00022 -0.00039 182 4ZZ -0.00012 0.00031 0.00053 0.00017 -0.00010 183 4XY 0.00018 -0.00052 -0.00176 -0.00062 0.00084 184 4XZ -0.00032 0.00043 0.00163 0.00015 -0.00077 185 4YZ -0.00046 0.00087 0.00279 0.00053 -0.00119 186 22 H 1S 0.00153 -0.00249 -0.01279 -0.00197 0.00486 187 2S 0.00193 -0.00161 -0.02778 -0.00339 0.00985 188 23 H 1S -0.00090 0.00132 0.00532 0.00104 -0.00240 189 2S -0.00194 0.00386 0.01247 0.00334 -0.00851 36 37 38 39 40 36 3S 0.29353 37 3PX 0.03134 0.13459 38 3PY 0.00441 0.02085 0.05435 39 3PZ -0.02127 -0.05105 -0.00138 0.08688 40 4XX -0.01007 0.00215 0.00209 -0.00292 0.00127 41 4YY 0.00408 0.00070 -0.00642 -0.00124 -0.00040 42 4ZZ -0.00795 -0.00300 0.00273 0.00383 0.00022 43 4XY -0.00191 0.00336 0.00167 0.00000 0.00012 44 4XZ 0.00466 0.00247 0.00207 -0.00273 0.00009 45 4YZ 0.00247 0.00016 0.00083 0.00367 -0.00033 46 4 C 1S -0.01204 0.00123 -0.01122 -0.01450 0.00275 47 2S 0.03990 -0.00105 0.02913 0.03845 -0.00570 48 2PX -0.00233 0.13404 0.01793 -0.08769 0.00647 49 2PY -0.05279 0.00030 -0.00610 -0.07190 0.00276 50 2PZ -0.16228 -0.05751 -0.06277 -0.04941 0.00709 51 3S -0.02057 0.00534 0.01666 0.00407 -0.00163 52 3PX 0.01948 0.08767 0.01808 -0.04372 0.00328 53 3PY -0.00713 0.01720 0.00191 -0.04173 0.00219 54 3PZ -0.03123 -0.03953 -0.01564 0.00713 0.00056 55 4XX -0.00338 -0.00206 -0.00127 -0.00047 0.00031 56 4YY -0.00245 -0.00142 -0.00390 -0.00120 -0.00012 57 4ZZ 0.00650 0.00442 0.00289 -0.00262 0.00007 58 4XY 0.00289 -0.00489 0.00013 0.00337 -0.00022 59 4XZ -0.00010 -0.00561 -0.00002 0.00237 -0.00014 60 4YZ 0.01073 0.00132 -0.00060 0.00332 -0.00052 61 5 H 1S 0.03976 -0.00069 0.00619 0.02891 -0.00008 62 2S 0.04600 -0.00681 0.01435 0.04555 -0.00094 63 6 H 1S -0.05137 0.00537 -0.00706 -0.01815 0.00274 64 2S -0.05570 0.00627 -0.00968 -0.03605 0.00426 65 7 C 1S -0.00191 0.00291 -0.00119 -0.00259 0.00024 66 2S -0.00263 -0.00729 -0.00026 0.00498 -0.00030 67 2PX -0.00497 0.01484 -0.01266 0.00068 -0.00127 68 2PY 0.00301 0.01430 -0.00281 -0.01855 0.00119 69 2PZ -0.00919 -0.02573 0.00905 -0.00178 0.00139 70 3S -0.00974 -0.00298 -0.00289 -0.00039 0.00013 71 3PX -0.00120 0.01711 -0.00775 -0.00678 -0.00033 72 3PY 0.00634 -0.01234 0.00361 0.00139 -0.00014 73 3PZ -0.00801 -0.01410 0.00454 -0.00698 0.00142 74 4XX 0.00043 -0.00098 0.00086 -0.00015 -0.00003 75 4YY 0.00088 0.00024 0.00030 -0.00009 0.00002 76 4ZZ -0.00051 0.00054 -0.00100 -0.00011 0.00000 77 4XY -0.00001 0.00373 0.00080 -0.00275 0.00022 78 4XZ -0.00077 0.00234 -0.00078 -0.00178 0.00009 79 4YZ -0.00202 -0.00404 -0.00121 0.00259 -0.00017 80 8 H 1S 0.00796 0.02138 -0.00249 -0.01045 0.00033 81 2S 0.00730 0.03645 -0.00298 -0.02163 0.00129 82 9 C 1S 0.00643 0.00004 -0.00140 0.00539 -0.00117 83 2S -0.00116 0.00216 0.00541 -0.00889 0.00203 84 2PX 0.00328 -0.06340 -0.00957 0.04567 -0.00413 85 2PY 0.00310 -0.01665 0.00035 0.02344 -0.00259 86 2PZ 0.03656 0.06052 0.02168 -0.04285 0.00356 87 3S 0.01384 0.01594 0.01741 -0.01386 0.00247 88 3PX 0.00397 -0.04197 -0.00784 0.03718 -0.00353 89 3PY 0.00071 -0.02789 -0.00033 0.02218 -0.00196 90 3PZ 0.01977 0.03872 0.01251 -0.02313 0.00187 91 4XX 0.00638 0.00377 0.00275 -0.00391 -0.00016 92 4YY -0.00161 -0.00109 -0.00074 0.00119 -0.00007 93 4ZZ -0.00388 -0.00145 -0.00224 0.00186 0.00014 94 4XY -0.00038 0.00156 -0.00189 -0.00098 -0.00005 95 4XZ -0.00235 -0.00458 -0.00115 0.00211 0.00007 96 4YZ -0.00168 -0.00232 0.00026 -0.00021 0.00008 97 10 H 1S -0.02748 -0.02254 -0.01069 0.00693 0.00073 98 2S -0.03275 -0.04294 -0.01625 0.02356 -0.00068 99 11 H 1S 0.11156 0.00248 -0.08502 -0.01080 -0.00811 100 2S 0.03261 -0.00816 -0.07297 0.00333 -0.00547 101 12 H 1S 0.00683 0.00885 -0.00887 -0.00707 0.00003 102 2S 0.01579 0.02052 -0.00300 -0.01990 0.00000 103 13 C 1S 0.00108 0.00169 -0.00483 0.00524 -0.00217 104 2S 0.01380 -0.01259 0.01502 -0.01805 0.00325 105 2PX 0.06879 -0.04388 0.00852 -0.05917 -0.00835 106 2PY -0.03176 0.03958 -0.01132 0.02975 -0.00373 107 2PZ 0.09340 -0.03897 0.01734 -0.04187 0.00581 108 3S -0.00960 0.01346 0.02719 -0.03146 0.00542 109 3PX 0.01393 -0.02374 0.00357 -0.02816 -0.00302 110 3PY -0.00118 0.02542 -0.00175 0.00868 -0.00205 111 3PZ 0.02438 -0.02246 0.00470 -0.01695 0.00314 112 4XX 0.00362 0.00668 0.00209 -0.00403 0.00072 113 4YY -0.00155 -0.00045 -0.00350 0.00121 -0.00030 114 4ZZ -0.00028 -0.00567 0.00007 0.00431 -0.00057 115 4XY -0.00384 0.00178 0.00226 0.00329 0.00043 116 4XZ 0.00794 -0.00103 0.00120 -0.00202 -0.00031 117 4YZ -0.00518 0.00285 0.00178 0.00106 -0.00007 118 14 H 1S -0.03973 -0.00861 0.00045 0.01726 -0.00315 119 2S -0.04434 -0.02828 -0.00503 0.03715 -0.00459 120 15 H 1S -0.01004 0.02696 0.01210 0.00690 0.00852 121 2S -0.00441 0.04470 0.01397 -0.00203 0.00744 122 16 C 1S 0.00063 -0.00005 0.00297 -0.00497 0.00045 123 2S -0.00690 0.00391 -0.00873 0.00965 -0.00095 124 2PX 0.01494 0.01466 0.02170 0.02705 -0.00047 125 2PY 0.02631 -0.01499 0.01261 -0.01784 0.00243 126 2PZ -0.01129 0.00689 0.01256 0.01018 -0.00109 127 3S -0.00945 -0.02906 -0.02681 0.03637 -0.00264 128 3PX 0.01044 0.00962 0.01197 0.01674 0.00002 129 3PY 0.01954 -0.00004 0.01613 -0.01327 0.00159 130 3PZ -0.00764 0.00018 0.00304 0.01048 -0.00061 131 4XX -0.00068 -0.00402 0.00000 0.00058 -0.00003 132 4YY 0.00049 0.00173 0.00037 -0.00042 0.00006 133 4ZZ 0.00034 0.00215 -0.00033 -0.00125 0.00010 134 4XY -0.00074 0.00167 0.00002 0.00246 0.00019 135 4XZ -0.00067 0.00003 0.00076 0.00127 -0.00006 136 4YZ -0.00239 0.00205 -0.00053 0.00114 -0.00022 137 17 H 1S 0.01434 0.00148 -0.00439 -0.00934 0.00148 138 2S 0.01287 0.01139 -0.00184 -0.01853 0.00239 139 18 H 1S -0.00714 -0.02215 -0.00996 -0.01260 -0.00032 140 2S -0.00384 -0.02882 -0.00251 -0.01210 -0.00043 141 19 O 1S 0.00457 -0.00208 0.00260 0.00092 -0.00012 142 2S -0.01157 0.00614 -0.00614 -0.00469 0.00034 143 2PX 0.01281 -0.00674 0.01517 0.00523 -0.00028 144 2PY 0.00840 -0.00805 -0.00076 0.00885 -0.00028 145 2PZ -0.00222 0.00039 -0.01151 0.00888 -0.00064 146 3S -0.00785 0.01129 -0.00441 0.00202 -0.00003 147 3PX 0.00781 -0.00337 0.01144 -0.00045 0.00008 148 3PY 0.00526 -0.00638 -0.00116 0.00584 -0.00023 149 3PZ -0.00102 0.00407 -0.00955 0.00421 -0.00059 150 4XX -0.00078 -0.00131 -0.00004 0.00027 0.00006 151 4YY -0.00018 0.00066 -0.00002 -0.00119 0.00002 152 4ZZ 0.00069 0.00124 0.00035 -0.00071 -0.00001 153 4XY -0.00056 -0.00016 -0.00050 0.00023 -0.00001 154 4XZ 0.00010 0.00064 -0.00005 -0.00038 -0.00001 155 4YZ -0.00019 -0.00054 0.00017 0.00034 -0.00004 156 20 O 1S 0.00144 0.00263 -0.00207 -0.00641 0.00006 157 2S 0.00391 -0.00682 0.00694 0.01294 -0.00008 158 2PX 0.04867 0.04552 0.02805 -0.03115 -0.00328 159 2PY 0.02110 -0.01179 -0.00718 -0.01288 -0.00016 160 2PZ -0.09209 -0.03825 -0.05302 0.04298 0.00250 161 3S -0.02042 -0.02385 0.00110 0.02508 -0.00019 162 3PX 0.04104 0.03457 0.02403 -0.02365 -0.00191 163 3PY 0.00960 -0.01157 -0.00613 -0.00743 0.00012 164 3PZ -0.06528 -0.03394 -0.03854 0.03639 0.00158 165 4XX 0.00033 0.00300 0.00034 -0.00159 0.00023 166 4YY 0.00178 -0.00115 -0.00060 -0.00051 -0.00007 167 4ZZ 0.00200 -0.00059 0.00102 0.00014 -0.00017 168 4XY 0.00204 0.00209 0.00096 -0.00127 -0.00014 169 4XZ -0.00053 -0.00173 -0.00002 0.00067 0.00003 170 4YZ -0.00375 -0.00076 -0.00165 0.00120 0.00017 171 21 C 1S -0.00367 -0.00194 -0.00126 0.00180 0.00012 172 2S 0.00581 0.00377 0.00123 -0.00621 -0.00003 173 2PX -0.01153 -0.00373 -0.00221 0.01195 0.00057 174 2PY -0.01392 -0.01392 0.00028 0.01122 0.00046 175 2PZ 0.00543 -0.00371 0.00570 0.00117 -0.00027 176 3S 0.00443 0.00691 0.00086 -0.00892 0.00036 177 3PX -0.00017 -0.00163 0.00249 0.00282 0.00001 178 3PY -0.00332 -0.01832 -0.00133 0.01093 -0.00026 179 3PZ -0.00744 -0.00652 -0.00362 0.00588 0.00012 180 4XX -0.00272 -0.00166 -0.00214 0.00123 0.00011 181 4YY 0.00080 0.00111 0.00083 -0.00030 -0.00008 182 4ZZ 0.00178 0.00018 0.00126 -0.00035 -0.00006 183 4XY 0.00033 -0.00147 -0.00048 0.00065 -0.00003 184 4XZ 0.00332 0.00067 0.00188 -0.00154 -0.00013 185 4YZ 0.00359 0.00202 0.00136 -0.00160 -0.00013 186 22 H 1S -0.01619 -0.00530 -0.01053 0.00920 0.00061 187 2S -0.02883 -0.01288 -0.01947 0.01837 0.00067 188 23 H 1S 0.01209 0.00158 0.00876 -0.00402 -0.00031 189 2S 0.02083 0.00651 0.01474 -0.00777 -0.00056 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00083 0.00134 43 4XY -0.00016 0.00014 0.00038 44 4XZ -0.00034 -0.00007 0.00002 0.00090 45 4YZ 0.00008 0.00006 0.00024 -0.00012 0.00071 46 4 C 1S 0.00162 -0.00434 -0.00115 -0.00133 -0.00435 47 2S -0.00337 0.00759 0.00233 0.00236 0.00871 48 2PX 0.00018 -0.00511 0.00459 0.01199 -0.00393 49 2PY 0.01232 -0.00900 0.00024 -0.00174 0.00305 50 2PZ 0.00173 0.00395 -0.00387 -0.00221 -0.00980 51 3S -0.00546 0.00806 0.00182 0.00125 0.00542 52 3PX 0.00019 -0.00416 0.00308 0.00835 -0.00080 53 3PY 0.00297 -0.00397 -0.00027 0.00080 -0.00012 54 3PZ 0.00071 0.00238 -0.00168 -0.00240 -0.00183 55 4XX -0.00004 -0.00013 -0.00014 -0.00008 -0.00041 56 4YY 0.00096 -0.00047 -0.00005 -0.00026 0.00008 57 4ZZ -0.00069 0.00016 0.00002 0.00040 -0.00031 58 4XY 0.00013 -0.00017 0.00001 0.00009 0.00014 59 4XZ -0.00045 0.00046 -0.00021 0.00017 -0.00007 60 4YZ 0.00038 -0.00038 -0.00005 -0.00030 0.00039 61 5 H 1S -0.00253 0.00052 -0.00010 -0.00007 -0.00104 62 2S -0.00366 0.00154 -0.00001 -0.00002 -0.00036 63 6 H 1S -0.00556 0.00659 -0.00010 0.00402 -0.00406 64 2S -0.00527 0.00408 -0.00095 0.00382 -0.00629 65 7 C 1S -0.00007 0.00001 -0.00027 0.00049 0.00025 66 2S 0.00036 0.00038 0.00025 -0.00107 -0.00040 67 2PX 0.00064 -0.00194 -0.00123 0.00619 0.00130 68 2PY -0.00103 0.00083 -0.00074 -0.00141 0.00016 69 2PZ -0.00063 0.00185 0.00073 -0.00555 -0.00105 70 3S 0.00170 0.00004 0.00048 -0.00209 -0.00116 71 3PX 0.00053 -0.00198 -0.00048 0.00506 0.00053 72 3PY -0.00098 0.00133 -0.00017 -0.00188 0.00013 73 3PZ -0.00051 0.00116 0.00049 -0.00352 -0.00100 74 4XX -0.00004 0.00004 -0.00002 -0.00011 -0.00003 75 4YY -0.00001 -0.00003 0.00003 -0.00004 -0.00003 76 4ZZ 0.00001 -0.00004 -0.00007 0.00023 0.00008 77 4XY -0.00012 0.00002 0.00009 -0.00026 -0.00010 78 4XZ -0.00006 0.00003 -0.00008 -0.00006 -0.00001 79 4YZ 0.00007 0.00005 -0.00009 0.00011 0.00008 80 8 H 1S -0.00020 -0.00034 -0.00021 0.00086 0.00012 81 2S -0.00042 -0.00109 -0.00013 0.00197 0.00006 82 9 C 1S 0.00008 -0.00041 -0.00011 0.00101 0.00033 83 2S -0.00132 0.00005 0.00072 -0.00281 -0.00075 84 2PX 0.00200 -0.00061 -0.00214 0.00601 0.00200 85 2PY 0.00199 -0.00069 0.00057 0.00293 -0.00008 86 2PZ -0.00090 -0.00119 0.00182 -0.00182 -0.00168 87 3S -0.00286 0.00019 0.00121 -0.00361 -0.00034 88 3PX 0.00204 -0.00070 -0.00115 0.00414 0.00204 89 3PY -0.00003 0.00085 -0.00008 0.00154 0.00065 90 3PZ -0.00072 -0.00039 0.00128 -0.00210 -0.00043 91 4XX 0.00001 -0.00010 -0.00002 0.00029 -0.00009 92 4YY 0.00015 0.00002 -0.00001 -0.00009 0.00000 93 4ZZ -0.00003 0.00004 -0.00003 0.00001 0.00010 94 4XY 0.00011 -0.00014 -0.00001 0.00024 0.00002 95 4XZ -0.00007 0.00016 -0.00011 -0.00027 0.00001 96 4YZ -0.00014 0.00021 0.00003 -0.00044 -0.00005 97 10 H 1S -0.00118 0.00145 -0.00043 -0.00289 0.00033 98 2S -0.00045 0.00205 -0.00066 -0.00206 0.00100 99 11 H 1S 0.01662 -0.01016 -0.00237 -0.00185 0.00063 100 2S 0.01575 -0.00812 -0.00162 -0.00344 0.00082 101 12 H 1S 0.00087 -0.00035 -0.00061 -0.00011 0.00036 102 2S 0.00156 -0.00131 -0.00078 0.00002 0.00046 103 13 C 1S 0.00156 -0.00143 0.00239 -0.00437 0.00280 104 2S -0.00345 0.00169 -0.00462 0.00808 -0.00538 105 2PX -0.00282 0.00375 -0.00337 0.00314 -0.00632 106 2PY 0.00945 -0.00316 -0.00344 -0.00565 -0.00256 107 2PZ -0.00289 -0.00993 -0.00554 0.00345 -0.00441 108 3S -0.00724 0.00263 -0.00422 0.01029 -0.00641 109 3PX -0.00228 0.00258 -0.00160 0.00109 -0.00361 110 3PY 0.00365 -0.00115 -0.00156 -0.00312 -0.00078 111 3PZ -0.00214 -0.00367 -0.00259 0.00117 -0.00221 112 4XX -0.00025 -0.00050 0.00023 0.00024 0.00007 113 4YY 0.00084 -0.00035 -0.00017 -0.00032 -0.00012 114 4ZZ -0.00041 0.00080 0.00011 -0.00005 0.00032 115 4XY -0.00024 0.00003 0.00014 -0.00001 0.00019 116 4XZ -0.00014 -0.00018 -0.00017 0.00018 -0.00010 117 4YZ -0.00018 0.00051 0.00025 0.00001 0.00011 118 14 H 1S -0.00269 0.00875 0.00196 0.00197 0.00112 119 2S -0.00207 0.00871 0.00230 -0.00141 0.00287 120 15 H 1S -0.00239 -0.00292 0.00078 0.00298 0.00156 121 2S -0.00166 -0.00322 0.00206 0.00037 0.00201 122 16 C 1S -0.00142 0.00046 0.00079 0.00011 0.00080 123 2S 0.00319 -0.00115 -0.00142 -0.00021 -0.00154 124 2PX 0.00069 -0.00134 -0.00048 0.00108 -0.00075 125 2PY -0.00808 0.00239 0.00547 0.00207 0.00493 126 2PZ 0.00084 -0.00022 -0.00059 0.00078 -0.00059 127 3S 0.00575 -0.00201 -0.00197 -0.00035 -0.00156 128 3PX -0.00023 -0.00031 -0.00015 0.00028 -0.00036 129 3PY -0.00556 0.00155 0.00250 0.00257 0.00195 130 3PZ 0.00032 0.00032 -0.00042 0.00025 -0.00007 131 4XX -0.00010 0.00014 0.00020 -0.00013 0.00011 132 4YY 0.00009 -0.00005 -0.00026 0.00024 -0.00023 133 4ZZ -0.00023 0.00001 0.00012 0.00004 0.00014 134 4XY 0.00016 -0.00019 0.00005 -0.00006 0.00017 135 4XZ 0.00006 -0.00004 -0.00001 0.00006 -0.00001 136 4YZ 0.00012 0.00025 0.00011 -0.00007 0.00011 137 17 H 1S -0.00152 -0.00049 0.00075 0.00039 0.00062 138 2S -0.00248 -0.00056 0.00054 0.00038 0.00067 139 18 H 1S -0.00102 0.00150 0.00086 -0.00039 0.00054 140 2S -0.00202 0.00252 0.00114 -0.00119 0.00035 141 19 O 1S -0.00012 -0.00010 0.00009 -0.00001 -0.00003 142 2S 0.00021 0.00019 -0.00022 -0.00001 -0.00002 143 2PX -0.00017 0.00013 0.00113 -0.00181 -0.00051 144 2PY 0.00052 -0.00023 0.00053 0.00036 -0.00004 145 2PZ 0.00104 -0.00053 -0.00061 0.00291 0.00067 146 3S 0.00004 0.00037 -0.00019 -0.00034 0.00034 147 3PX -0.00017 0.00021 0.00088 -0.00170 -0.00056 148 3PY 0.00054 -0.00038 0.00043 0.00067 -0.00006 149 3PZ 0.00085 -0.00068 -0.00053 0.00291 0.00055 150 4XX -0.00001 0.00007 0.00002 -0.00018 -0.00003 151 4YY -0.00001 0.00001 -0.00003 -0.00004 -0.00002 152 4ZZ 0.00000 -0.00008 0.00001 0.00017 0.00001 153 4XY 0.00003 -0.00002 -0.00002 0.00010 0.00002 154 4XZ 0.00000 0.00001 -0.00003 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00000 -0.00002 -0.00001 156 20 O 1S 0.00031 0.00003 0.00009 0.00002 -0.00011 157 2S -0.00072 -0.00014 -0.00028 -0.00003 0.00026 158 2PX 0.00077 -0.00034 0.00102 0.00068 -0.00025 159 2PY 0.00000 0.00011 0.00006 -0.00041 -0.00032 160 2PZ 0.00015 0.00078 -0.00019 -0.00165 0.00033 161 3S -0.00078 0.00104 -0.00071 -0.00046 -0.00033 162 3PX 0.00033 -0.00043 0.00084 0.00008 -0.00012 163 3PY -0.00010 0.00035 -0.00010 -0.00086 -0.00035 164 3PZ 0.00028 0.00031 -0.00031 -0.00070 0.00054 165 4XX -0.00008 -0.00007 0.00009 -0.00016 -0.00002 166 4YY 0.00004 -0.00002 -0.00001 -0.00008 0.00002 167 4ZZ 0.00001 -0.00003 -0.00003 0.00015 0.00008 168 4XY 0.00002 -0.00001 0.00002 -0.00003 0.00001 169 4XZ -0.00005 0.00005 -0.00005 -0.00011 -0.00001 170 4YZ -0.00004 0.00006 0.00001 -0.00017 0.00001 171 21 C 1S 0.00016 0.00000 -0.00009 0.00028 0.00002 172 2S -0.00029 0.00021 0.00009 -0.00103 -0.00011 173 2PX -0.00007 -0.00019 -0.00001 0.00039 0.00014 174 2PY -0.00011 0.00036 -0.00032 -0.00031 0.00006 175 2PZ 0.00020 0.00013 -0.00026 0.00035 0.00013 176 3S -0.00018 0.00015 0.00023 -0.00132 -0.00028 177 3PX -0.00014 0.00032 -0.00005 -0.00112 0.00004 178 3PY 0.00009 0.00034 -0.00020 -0.00033 0.00009 179 3PZ 0.00009 0.00010 -0.00030 0.00019 0.00027 180 4XX 0.00000 -0.00001 -0.00007 0.00008 0.00004 181 4YY 0.00002 0.00000 0.00007 -0.00004 -0.00001 182 4ZZ 0.00000 -0.00003 -0.00001 0.00008 0.00002 183 4XY -0.00001 0.00002 0.00002 -0.00005 -0.00001 184 4XZ 0.00001 -0.00001 0.00000 0.00002 -0.00003 185 4YZ 0.00004 -0.00006 0.00000 0.00017 0.00001 186 22 H 1S -0.00012 -0.00010 -0.00014 0.00018 0.00016 187 2S 0.00015 -0.00040 -0.00043 0.00174 0.00049 188 23 H 1S -0.00002 0.00003 -0.00004 -0.00001 -0.00002 189 2S -0.00005 -0.00026 0.00022 0.00094 -0.00021 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.06255 0.32755 48 2PX 0.00140 -0.00252 0.35515 49 2PY 0.00096 0.00036 0.00139 0.41443 50 2PZ -0.00131 -0.00543 0.03125 0.00023 0.40211 51 3S -0.15830 0.24228 -0.00291 0.01317 0.04226 52 3PX -0.00113 0.00315 0.21933 0.01072 -0.03527 53 3PY 0.00251 -0.01345 0.02696 0.13648 -0.00083 54 3PZ -0.00982 0.03047 -0.04209 -0.01216 0.12272 55 4XX -0.01240 -0.01304 -0.00071 -0.00285 0.00347 56 4YY -0.01693 -0.00310 -0.00128 0.01322 0.00403 57 4ZZ -0.01781 -0.00166 0.00664 -0.01343 -0.00166 58 4XY 0.00134 -0.00254 -0.00125 0.00159 -0.00728 59 4XZ -0.00350 0.00743 -0.00287 -0.00739 0.00687 60 4YZ 0.00175 -0.00281 -0.00873 0.00073 -0.01435 61 5 H 1S 0.01228 -0.02561 -0.00303 -0.04307 -0.02280 62 2S 0.01413 -0.02480 -0.01688 -0.08410 -0.04848 63 6 H 1S -0.06047 0.11437 0.10768 -0.13133 0.20428 64 2S -0.01307 0.02613 0.10363 -0.11575 0.18744 65 7 C 1S -0.00081 0.00203 0.00962 0.00215 -0.00592 66 2S 0.00108 -0.00181 -0.02495 -0.00412 0.01178 67 2PX -0.00283 0.00628 0.07961 0.01585 -0.04181 68 2PY -0.00030 0.00018 -0.00869 -0.00475 0.00047 69 2PZ 0.00256 -0.00486 -0.07392 -0.01328 0.03684 70 3S 0.00322 -0.01717 -0.02583 -0.00652 0.04043 71 3PX -0.00175 0.00019 0.07628 0.02019 -0.03052 72 3PY -0.00071 0.00700 -0.03392 -0.00773 0.00101 73 3PZ 0.00133 -0.00757 -0.04357 -0.00501 0.03447 74 4XX -0.00011 0.00030 -0.00113 -0.00025 0.00034 75 4YY -0.00013 0.00012 -0.00060 0.00051 0.00067 76 4ZZ -0.00033 0.00043 0.00323 0.00056 -0.00212 77 4XY 0.00019 -0.00064 -0.00062 -0.00022 0.00096 78 4XZ 0.00001 -0.00032 -0.00079 0.00004 0.00078 79 4YZ -0.00005 0.00062 -0.00010 0.00000 -0.00077 80 8 H 1S -0.00026 -0.00090 0.01477 0.00167 -0.00642 81 2S -0.00046 -0.00318 0.04093 0.01069 -0.01043 82 9 C 1S -0.00147 0.00123 0.00411 0.00076 -0.00342 83 2S 0.00106 -0.00455 -0.01445 -0.00061 0.01439 84 2PX -0.00434 0.01454 0.01847 0.00451 -0.02131 85 2PY -0.00049 0.00143 0.00664 0.00325 -0.00218 86 2PZ 0.00469 -0.01529 -0.00157 -0.00047 0.01566 87 3S 0.00628 0.00377 -0.02069 -0.00929 -0.00712 88 3PX -0.00386 0.01646 0.02050 0.00477 -0.03438 89 3PY -0.00121 0.01053 -0.00788 -0.00272 -0.01736 90 3PZ 0.00700 -0.00538 -0.00982 -0.00210 -0.00169 91 4XX -0.00017 0.00025 0.00359 0.00040 -0.00053 92 4YY -0.00029 -0.00008 -0.00185 0.00028 0.00138 93 4ZZ -0.00095 0.00042 0.00117 0.00018 -0.00156 94 4XY -0.00007 -0.00026 0.00515 0.00109 -0.00182 95 4XZ 0.00034 -0.00041 -0.00639 -0.00051 0.00302 96 4YZ -0.00007 0.00025 -0.00503 -0.00085 0.00227 97 10 H 1S -0.00109 0.00302 -0.02316 -0.00384 0.00499 98 2S -0.00149 0.00769 -0.03343 -0.00294 -0.00291 99 11 H 1S 0.01202 -0.02505 -0.00096 0.03529 0.02659 100 2S 0.01331 -0.02557 -0.00975 0.07177 0.04540 101 12 H 1S -0.00834 0.01854 -0.00155 0.03521 -0.00164 102 2S -0.01169 0.02553 0.00348 0.06911 -0.01170 103 13 C 1S -0.00306 0.00583 -0.00800 -0.00176 -0.01006 104 2S 0.00645 -0.01548 0.01868 0.00610 0.02653 105 2PX 0.00664 -0.01796 -0.01459 0.00155 0.04034 106 2PY -0.00144 0.00334 -0.00706 0.00385 -0.00504 107 2PZ 0.01299 -0.03365 0.02311 0.01219 0.03950 108 3S 0.00807 -0.01543 0.07165 -0.00865 0.03254 109 3PX 0.00507 -0.01254 -0.00725 -0.01112 0.03981 110 3PY -0.00350 0.00783 -0.01742 0.00438 -0.01674 111 3PZ 0.00772 -0.01717 0.00501 0.00144 0.02931 112 4XX 0.00040 -0.00111 0.00870 0.00081 -0.00240 113 4YY 0.00066 -0.00161 0.00031 0.00172 0.00373 114 4ZZ -0.00193 0.00383 -0.00968 -0.00408 -0.00456 115 4XY -0.00036 0.00095 0.00075 -0.00158 -0.00273 116 4XZ -0.00028 0.00057 -0.00042 -0.00099 -0.00335 117 4YZ -0.00043 0.00131 0.00132 -0.00070 -0.00275 118 14 H 1S -0.00765 0.01861 -0.02816 -0.01506 -0.01740 119 2S -0.01117 0.02682 -0.07206 -0.02254 -0.02835 120 15 H 1S 0.00146 -0.00211 0.03905 0.00246 -0.01315 121 2S 0.00149 -0.00233 0.03687 -0.00133 -0.01425 122 16 C 1S -0.00268 0.00518 -0.00449 0.00369 -0.00385 123 2S 0.00477 -0.00902 0.01318 -0.00692 0.00530 124 2PX 0.00575 -0.00901 0.01475 -0.01711 0.00024 125 2PY -0.00392 0.00924 0.01091 -0.01170 -0.02808 126 2PZ 0.00545 -0.01011 0.01766 -0.01848 -0.00079 127 3S 0.01276 -0.02471 0.01193 -0.02743 0.02149 128 3PX 0.00401 -0.00652 0.00232 -0.02113 -0.00156 129 3PY -0.00322 0.00783 0.02237 -0.00754 -0.02812 130 3PZ 0.00300 -0.00542 -0.00004 -0.01411 0.00023 131 4XX -0.00003 0.00016 -0.00104 -0.00096 0.00004 132 4YY -0.00013 0.00028 0.00171 0.00189 0.00034 133 4ZZ -0.00007 -0.00015 -0.00005 -0.00125 -0.00056 134 4XY -0.00012 0.00054 0.00063 0.00033 -0.00079 135 4XZ 0.00034 -0.00061 0.00073 -0.00126 -0.00052 136 4YZ -0.00016 0.00069 -0.00022 -0.00093 -0.00099 137 17 H 1S -0.00055 0.00024 0.00220 0.00239 -0.00167 138 2S -0.00112 0.00004 -0.00425 0.00404 0.00328 139 18 H 1S -0.00129 0.00194 -0.00672 -0.00025 -0.00058 140 2S -0.00201 0.00358 -0.02593 -0.00482 0.00549 141 19 O 1S 0.00017 -0.00032 -0.00064 0.00007 0.00055 142 2S 0.00030 -0.00040 0.00313 0.00067 -0.00034 143 2PX 0.00062 0.00050 -0.02007 -0.00058 0.01189 144 2PY -0.00034 0.00148 0.00167 0.00222 0.00108 145 2PZ -0.00118 0.00070 0.02971 0.00331 -0.01574 146 3S -0.00277 0.00563 -0.00737 -0.00387 -0.00662 147 3PX 0.00096 -0.00147 -0.01782 -0.00060 0.01388 148 3PY 0.00088 -0.00020 0.00990 0.00307 -0.00115 149 3PZ -0.00123 0.00051 0.03368 0.00485 -0.01600 150 4XX 0.00038 -0.00036 -0.00242 -0.00028 0.00143 151 4YY 0.00014 -0.00032 -0.00037 0.00024 0.00065 152 4ZZ 0.00034 -0.00016 0.00314 0.00064 -0.00098 153 4XY -0.00004 0.00003 0.00089 0.00007 -0.00058 154 4XZ -0.00003 0.00005 -0.00067 -0.00015 0.00021 155 4YZ 0.00007 0.00007 -0.00048 -0.00010 0.00010 156 20 O 1S -0.00016 0.00196 0.00628 -0.00032 -0.00258 157 2S 0.00099 -0.00335 -0.01491 0.00050 0.00319 158 2PX -0.00076 0.01200 0.02456 -0.00146 -0.00916 159 2PY 0.00049 -0.00001 -0.00756 -0.00365 0.00455 160 2PZ -0.00063 -0.01548 -0.01403 0.00533 -0.00171 161 3S -0.00251 -0.00867 -0.03774 0.00003 0.02600 162 3PX 0.00044 0.00850 0.01225 -0.00192 -0.00782 163 3PY -0.00028 -0.00156 -0.01626 -0.00301 0.01028 164 3PZ -0.00024 -0.00918 -0.00683 0.00427 -0.00549 165 4XX 0.00010 -0.00042 0.00075 0.00008 -0.00040 166 4YY -0.00004 0.00018 -0.00183 -0.00015 -0.00016 167 4ZZ -0.00011 0.00126 0.00155 -0.00018 -0.00168 168 4XY 0.00000 0.00055 0.00050 -0.00025 -0.00059 169 4XZ 0.00013 -0.00040 -0.00269 -0.00003 0.00094 170 4YZ 0.00002 -0.00061 -0.00133 0.00015 0.00007 171 21 C 1S -0.00021 0.00037 0.00255 0.00074 -0.00130 172 2S 0.00045 -0.00093 -0.01070 -0.00231 0.00345 173 2PX -0.00019 -0.00090 0.00184 0.00183 0.00043 174 2PY -0.00002 -0.00104 -0.01261 -0.00063 0.00513 175 2PZ 0.00044 0.00038 -0.00406 0.00065 -0.00103 176 3S 0.00163 -0.00175 -0.00664 -0.00142 0.00527 177 3PX -0.00074 0.00010 -0.02492 -0.00074 0.00664 178 3PY 0.00013 -0.00005 -0.01587 -0.00147 0.00357 179 3PZ 0.00020 -0.00051 -0.00433 0.00234 -0.00296 180 4XX -0.00009 -0.00044 0.00044 0.00025 -0.00041 181 4YY 0.00010 0.00015 0.00024 0.00000 -0.00017 182 4ZZ -0.00004 0.00045 0.00040 0.00004 -0.00036 183 4XY -0.00002 -0.00011 -0.00120 -0.00009 0.00047 184 4XZ 0.00017 0.00039 -0.00042 -0.00028 0.00030 185 4YZ 0.00001 0.00058 0.00206 -0.00005 -0.00072 186 22 H 1S -0.00043 -0.00223 0.00288 0.00129 -0.00121 187 2S -0.00064 -0.00290 0.02267 0.00476 -0.01121 188 23 H 1S 0.00050 0.00107 -0.00436 -0.00073 0.00111 189 2S 0.00031 0.00287 0.01399 -0.00267 -0.00045 51 52 53 54 55 51 3S 0.23665 52 3PX -0.00652 0.14682 53 3PY 0.00804 0.02135 0.05806 54 3PZ 0.02201 -0.04331 -0.01311 0.05818 55 4XX -0.00858 -0.00095 -0.00047 0.00024 0.00073 56 4YY -0.00280 -0.00122 0.00303 0.00086 0.00012 57 4ZZ 0.00017 0.00369 -0.00273 -0.00117 0.00023 58 4XY -0.00508 0.00039 -0.00047 -0.00152 0.00013 59 4XZ 0.00603 -0.00244 -0.00263 0.00329 -0.00011 60 4YZ -0.00535 -0.00323 -0.00013 -0.00261 -0.00002 61 5 H 1S -0.06018 0.00165 -0.01990 0.00236 0.00081 62 2S -0.06560 -0.00208 -0.03591 0.00209 0.00147 63 6 H 1S 0.11163 0.03752 -0.03855 0.06087 -0.00203 64 2S 0.05136 0.03642 -0.02570 0.04161 0.00088 65 7 C 1S 0.00054 0.00684 0.00000 -0.00510 -0.00013 66 2S 0.00015 -0.01759 -0.00211 0.00931 0.00020 67 2PX 0.01600 0.06940 0.02336 -0.04609 -0.00029 68 2PY 0.01386 -0.01266 -0.00347 0.00076 -0.00023 69 2PZ -0.01086 -0.06698 -0.02405 0.03743 0.00057 70 3S -0.01583 -0.02583 -0.00756 0.02020 0.00058 71 3PX 0.01134 0.06199 0.02273 -0.03711 -0.00019 72 3PY 0.00543 -0.02751 -0.00858 0.01205 0.00002 73 3PZ -0.00496 -0.04224 -0.01208 0.02568 0.00055 74 4XX -0.00046 -0.00154 -0.00065 0.00092 0.00000 75 4YY 0.00001 -0.00039 0.00041 0.00063 0.00001 76 4ZZ 0.00080 0.00298 0.00042 -0.00198 -0.00004 77 4XY 0.00111 -0.00146 0.00024 0.00013 -0.00005 78 4XZ 0.00195 -0.00054 0.00065 -0.00062 -0.00002 79 4YZ -0.00064 0.00051 -0.00063 -0.00050 0.00004 80 8 H 1S 0.00977 0.01278 0.00786 -0.00834 -0.00030 81 2S 0.01501 0.03174 0.01639 -0.01833 -0.00041 82 9 C 1S 0.00180 0.00602 0.00355 -0.00326 -0.00073 83 2S -0.00136 -0.01485 -0.00374 0.01037 0.00068 84 2PX -0.02215 0.02982 -0.00268 -0.00666 0.00075 85 2PY -0.01123 0.01357 0.00680 -0.00130 -0.00005 86 2PZ 0.00471 -0.01379 0.00870 0.01235 -0.00027 87 3S 0.00523 -0.02069 -0.00411 0.01025 0.00014 88 3PX -0.01598 0.02878 -0.00352 -0.01176 -0.00002 89 3PY 0.00057 0.00180 -0.00221 -0.00331 -0.00001 90 3PZ 0.00406 -0.01373 0.00167 0.00582 -0.00049 91 4XX -0.00201 0.00154 0.00031 0.00088 -0.00008 92 4YY -0.00025 -0.00116 -0.00011 0.00057 0.00000 93 4ZZ 0.00264 0.00164 0.00033 -0.00229 0.00003 94 4XY 0.00148 0.00405 0.00142 -0.00286 -0.00001 95 4XZ 0.00013 -0.00434 -0.00108 0.00204 0.00014 96 4YZ 0.00005 -0.00456 -0.00177 0.00225 0.00004 97 10 H 1S 0.00796 -0.01781 -0.01074 0.00167 0.00048 98 2S 0.00756 -0.02038 -0.01380 0.00013 0.00043 99 11 H 1S -0.05395 -0.00252 0.00018 0.01405 -0.00033 100 2S -0.05132 -0.00957 0.00649 0.02119 0.00003 101 12 H 1S 0.05322 0.00062 0.03275 0.00182 -0.00046 102 2S 0.05940 0.00551 0.04660 -0.00344 -0.00112 103 13 C 1S 0.00444 -0.00641 -0.00522 -0.00358 -0.00080 104 2S -0.01031 0.01376 0.00969 0.00673 0.00130 105 2PX 0.01306 -0.02221 0.01513 -0.00045 0.00055 106 2PY -0.01033 -0.00644 0.00586 0.00697 -0.00089 107 2PZ -0.02962 0.01983 0.03845 0.01133 0.00258 108 3S 0.01325 0.04951 0.02283 -0.00728 0.00150 109 3PX 0.00855 -0.01467 0.00355 0.00516 0.00067 110 3PY 0.00847 -0.01147 0.00722 0.00016 -0.00085 111 3PZ -0.00547 0.00461 0.01771 0.00544 0.00143 112 4XX -0.00076 0.00586 0.00178 -0.00163 -0.00001 113 4YY -0.00258 -0.00026 0.00013 0.00133 0.00005 114 4ZZ 0.00336 -0.00567 -0.00314 -0.00042 -0.00011 115 4XY -0.00144 0.00150 -0.00105 0.00007 -0.00001 116 4XZ 0.00060 0.00016 0.00100 -0.00128 -0.00005 117 4YZ 0.00064 0.00078 -0.00167 -0.00106 -0.00009 118 14 H 1S 0.02092 -0.01982 -0.02578 -0.00544 -0.00086 119 2S 0.02507 -0.04660 -0.03336 -0.00233 -0.00103 120 15 H 1S -0.01502 0.03448 0.00226 -0.00080 0.00050 121 2S -0.01375 0.02833 0.00082 -0.00005 0.00001 122 16 C 1S 0.01311 -0.00380 0.00348 -0.00236 -0.00035 123 2S -0.02268 0.00986 -0.00517 0.00299 0.00054 124 2PX -0.06530 0.02459 -0.01161 0.01822 0.00036 125 2PY 0.01718 0.01252 -0.00780 -0.01600 0.00008 126 2PZ -0.04682 0.01384 -0.02513 0.00413 0.00076 127 3S -0.06191 0.01099 -0.02380 0.01168 0.00171 128 3PX -0.03593 0.00871 -0.01073 0.01061 0.00035 129 3PY 0.01390 0.01969 0.00107 -0.01567 -0.00006 130 3PZ -0.02411 0.00260 -0.01505 0.00319 0.00046 131 4XX -0.00046 -0.00163 -0.00205 0.00065 0.00006 132 4YY 0.00085 0.00143 0.00180 0.00018 0.00000 133 4ZZ 0.00166 0.00045 0.00058 -0.00151 -0.00007 134 4XY -0.00174 0.00133 -0.00012 0.00093 -0.00001 135 4XZ -0.00292 0.00088 -0.00124 0.00014 0.00001 136 4YZ 0.00025 -0.00013 -0.00139 -0.00026 -0.00005 137 17 H 1S 0.01612 0.00419 0.01296 -0.00567 -0.00017 138 2S 0.02477 -0.00014 0.01710 -0.00732 -0.00039 139 18 H 1S 0.02356 -0.01370 -0.00497 -0.00836 0.00027 140 2S 0.02297 -0.02957 -0.00938 0.00074 0.00023 141 19 O 1S -0.00149 -0.00036 0.00011 0.00205 0.00009 142 2S 0.00641 0.00155 0.00105 -0.00568 -0.00030 143 2PX -0.00853 -0.02170 -0.00217 0.01802 -0.00010 144 2PY -0.00834 0.00126 0.00103 0.00503 0.00007 145 2PZ -0.01135 0.03542 -0.00042 -0.01214 -0.00015 146 3S 0.00587 -0.00152 -0.00014 -0.00464 -0.00071 147 3PX -0.00558 -0.02051 -0.00226 0.01529 0.00000 148 3PY -0.00721 0.00685 0.00142 0.00110 0.00011 149 3PZ -0.00620 0.03489 0.00287 -0.01449 -0.00016 150 4XX -0.00044 -0.00213 -0.00082 0.00124 0.00003 151 4YY 0.00061 -0.00047 0.00010 0.00001 0.00001 152 4ZZ -0.00001 0.00210 0.00084 -0.00107 -0.00001 153 4XY 0.00006 0.00107 0.00008 -0.00071 0.00001 154 4XZ 0.00034 -0.00041 0.00016 0.00001 0.00000 155 4YZ 0.00041 -0.00051 0.00018 -0.00003 0.00001 156 20 O 1S 0.00144 0.00170 -0.00117 -0.00120 0.00003 157 2S -0.00728 -0.00501 0.00105 0.00429 0.00029 158 2PX -0.02296 0.00606 -0.00431 0.01173 -0.00189 159 2PY 0.00489 -0.01113 -0.00433 0.00846 0.00082 160 2PZ 0.05106 0.00745 0.01534 -0.03939 0.00109 161 3S -0.00296 -0.01931 0.00177 0.00850 0.00056 162 3PX -0.01867 -0.00007 -0.00418 0.01153 -0.00131 163 3PY 0.00433 -0.01577 -0.00375 0.00898 0.00067 164 3PZ 0.03327 0.00944 0.01007 -0.02901 0.00086 165 4XX 0.00091 0.00020 0.00041 -0.00044 -0.00003 166 4YY 0.00034 -0.00150 -0.00035 0.00067 0.00004 167 4ZZ -0.00145 0.00106 -0.00060 0.00020 -0.00004 168 4XY -0.00080 -0.00012 -0.00034 0.00044 -0.00009 169 4XZ -0.00037 -0.00182 -0.00029 0.00077 0.00007 170 4YZ 0.00217 -0.00051 0.00048 -0.00129 0.00002 171 21 C 1S 0.00094 0.00300 0.00022 -0.00183 -0.00009 172 2S 0.00127 -0.01040 -0.00173 0.00465 0.00005 173 2PX -0.00188 0.00523 0.00230 -0.00312 -0.00001 174 2PY -0.00091 -0.00692 -0.00236 0.00256 0.00017 175 2PZ -0.00741 -0.00285 0.00161 0.00213 0.00037 176 3S 0.00125 -0.00937 -0.00196 0.00541 0.00004 177 3PX -0.00035 -0.01783 -0.00139 0.00728 -0.00007 178 3PY -0.00330 -0.00998 -0.00365 0.00533 0.00030 179 3PZ 0.00190 0.00053 0.00216 -0.00403 0.00023 180 4XX 0.00161 0.00123 0.00034 -0.00156 0.00007 181 4YY -0.00058 -0.00008 -0.00009 0.00036 -0.00007 182 4ZZ -0.00114 -0.00004 -0.00003 0.00055 0.00000 183 4XY 0.00034 -0.00088 0.00002 0.00038 0.00005 184 4XZ -0.00144 -0.00114 -0.00035 0.00147 0.00000 185 4YZ -0.00193 0.00131 -0.00034 0.00071 -0.00005 186 22 H 1S 0.00698 0.00700 0.00194 -0.00765 0.00009 187 2S 0.01046 0.02740 0.00599 -0.02104 0.00027 188 23 H 1S -0.00791 -0.00601 -0.00032 0.00599 0.00017 189 2S -0.01359 0.00451 -0.00105 0.00646 0.00001 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00055 0.00110 58 4XY 0.00010 -0.00021 0.00077 59 4XZ -0.00028 0.00017 -0.00002 0.00070 60 4YZ 0.00006 -0.00015 0.00032 -0.00039 0.00134 61 5 H 1S 0.00187 0.00087 0.00413 -0.00003 0.00776 62 2S -0.00152 0.00200 0.00450 0.00047 0.00806 63 6 H 1S -0.00398 0.00567 -0.00596 0.00814 -0.01198 64 2S -0.00348 0.00600 -0.00552 0.00608 -0.01152 65 7 C 1S -0.00010 0.00004 0.00000 0.00007 0.00005 66 2S 0.00011 -0.00016 -0.00028 -0.00010 0.00032 67 2PX 0.00035 -0.00074 0.00042 0.00113 0.00001 68 2PY -0.00051 0.00118 -0.00071 -0.00026 0.00007 69 2PZ -0.00016 0.00058 0.00046 -0.00087 -0.00003 70 3S 0.00130 -0.00033 -0.00078 -0.00070 -0.00103 71 3PX 0.00030 -0.00036 0.00031 0.00039 -0.00091 72 3PY -0.00056 0.00039 0.00069 0.00028 0.00071 73 3PZ 0.00012 0.00040 -0.00021 -0.00058 -0.00087 74 4XX 0.00004 0.00008 0.00016 0.00003 -0.00005 75 4YY 0.00000 0.00000 -0.00008 -0.00003 0.00004 76 4ZZ -0.00003 -0.00006 0.00002 0.00005 -0.00001 77 4XY -0.00008 0.00023 -0.00031 -0.00019 0.00002 78 4XZ -0.00006 0.00007 -0.00031 -0.00005 0.00011 79 4YZ 0.00008 -0.00020 0.00030 0.00021 -0.00004 80 8 H 1S -0.00033 0.00053 -0.00141 -0.00031 0.00024 81 2S -0.00052 0.00087 -0.00233 -0.00077 -0.00015 82 9 C 1S -0.00019 -0.00079 0.00064 0.00042 -0.00008 83 2S -0.00014 0.00054 -0.00110 -0.00088 0.00014 84 2PX 0.00203 -0.00379 0.00483 0.00371 -0.00084 85 2PY 0.00055 -0.00138 0.00092 0.00057 -0.00005 86 2PZ -0.00171 0.00331 -0.00453 -0.00410 0.00075 87 3S -0.00167 0.00223 -0.00139 -0.00138 0.00157 88 3PX 0.00135 -0.00275 0.00429 0.00247 0.00006 89 3PY -0.00028 -0.00112 0.00220 0.00125 0.00037 90 3PZ -0.00116 0.00202 -0.00254 -0.00261 0.00142 91 4XX 0.00002 0.00034 -0.00016 -0.00009 -0.00004 92 4YY 0.00008 -0.00010 0.00001 0.00003 0.00002 93 4ZZ -0.00005 -0.00020 0.00016 0.00007 -0.00003 94 4XY 0.00003 -0.00001 -0.00002 -0.00001 0.00002 95 4XZ 0.00004 -0.00024 0.00009 0.00012 0.00001 96 4YZ 0.00001 0.00005 0.00005 0.00003 -0.00003 97 10 H 1S 0.00024 -0.00076 0.00114 0.00097 -0.00011 98 2S 0.00047 -0.00211 0.00285 0.00166 0.00013 99 11 H 1S 0.00812 -0.00390 0.00110 -0.00251 0.00540 100 2S 0.00887 -0.00647 0.00127 -0.00294 0.00316 101 12 H 1S -0.00128 -0.00063 -0.00001 -0.00045 0.00187 102 2S -0.00111 -0.00081 -0.00060 -0.00118 0.00241 103 13 C 1S 0.00084 -0.00123 -0.00009 -0.00097 0.00088 104 2S -0.00166 0.00202 0.00010 0.00212 -0.00188 105 2PX -0.00297 0.00498 0.00083 0.00441 -0.00293 106 2PY 0.00122 -0.00142 -0.00141 -0.00173 0.00218 107 2PZ -0.00318 0.00489 0.00066 0.00494 -0.00269 108 3S -0.00463 0.00426 -0.00151 0.00276 -0.00347 109 3PX -0.00173 0.00267 -0.00010 0.00257 -0.00249 110 3PY -0.00016 -0.00012 -0.00119 -0.00113 0.00223 111 3PZ -0.00177 0.00201 -0.00006 0.00265 -0.00177 112 4XX -0.00013 0.00034 -0.00024 -0.00028 -0.00002 113 4YY 0.00035 -0.00027 0.00006 -0.00006 0.00004 114 4ZZ -0.00012 -0.00016 0.00026 0.00023 0.00020 115 4XY -0.00008 -0.00007 -0.00006 -0.00010 0.00004 116 4XZ -0.00025 0.00033 0.00008 0.00020 0.00006 117 4YZ -0.00006 -0.00005 -0.00005 -0.00018 0.00002 118 14 H 1S 0.00025 -0.00164 0.00076 -0.00061 0.00052 119 2S 0.00042 -0.00286 0.00152 -0.00015 0.00176 120 15 H 1S 0.00001 -0.00025 -0.00095 -0.00152 0.00018 121 2S 0.00008 0.00050 -0.00209 -0.00261 0.00057 122 16 C 1S -0.00016 0.00006 -0.00019 -0.00011 -0.00014 123 2S 0.00029 -0.00012 0.00042 0.00015 0.00067 124 2PX -0.00029 0.00036 -0.00099 -0.00019 0.00117 125 2PY -0.00184 0.00130 0.00100 0.00036 0.00007 126 2PZ -0.00088 0.00025 0.00074 0.00048 0.00095 127 3S 0.00200 -0.00190 0.00316 0.00127 0.00103 128 3PX -0.00052 0.00053 -0.00054 -0.00016 0.00135 129 3PY -0.00223 0.00173 0.00070 0.00043 0.00022 130 3PZ -0.00037 -0.00022 0.00025 0.00036 0.00098 131 4XX 0.00001 -0.00005 0.00043 0.00007 -0.00011 132 4YY -0.00009 0.00003 -0.00006 -0.00001 0.00010 133 4ZZ 0.00003 0.00008 -0.00040 -0.00004 -0.00011 134 4XY 0.00007 -0.00016 -0.00004 -0.00014 0.00020 135 4XZ 0.00004 -0.00002 0.00000 0.00002 -0.00009 136 4YZ 0.00002 -0.00011 -0.00006 -0.00013 0.00019 137 17 H 1S 0.00009 0.00061 -0.00118 -0.00007 -0.00062 138 2S -0.00011 0.00099 -0.00307 -0.00015 -0.00105 139 18 H 1S -0.00023 0.00005 0.00205 0.00071 -0.00073 140 2S -0.00045 0.00039 0.00214 0.00074 -0.00096 141 19 O 1S 0.00005 -0.00009 0.00039 -0.00001 -0.00016 142 2S -0.00012 0.00025 -0.00091 -0.00006 0.00020 143 2PX 0.00069 0.00045 0.00128 -0.00034 -0.00087 144 2PY 0.00036 -0.00042 0.00035 0.00013 -0.00017 145 2PZ -0.00069 -0.00152 -0.00076 0.00058 0.00064 146 3S -0.00057 0.00027 -0.00184 -0.00001 0.00139 147 3PX 0.00055 0.00055 0.00063 -0.00044 -0.00081 148 3PY 0.00039 -0.00036 0.00066 0.00009 -0.00040 149 3PZ -0.00043 -0.00104 -0.00052 0.00047 0.00035 150 4XX 0.00000 -0.00003 0.00005 -0.00001 -0.00004 151 4YY 0.00000 0.00003 -0.00008 -0.00003 -0.00002 152 4ZZ 0.00005 0.00005 0.00003 -0.00001 -0.00007 153 4XY -0.00002 -0.00004 -0.00002 0.00001 0.00004 154 4XZ -0.00001 0.00003 -0.00012 0.00000 0.00004 155 4YZ 0.00004 0.00001 0.00008 0.00002 -0.00002 156 20 O 1S 0.00028 0.00067 -0.00020 -0.00018 0.00005 157 2S -0.00039 -0.00127 0.00052 0.00032 0.00006 158 2PX 0.00082 0.00346 -0.00193 -0.00084 0.00022 159 2PY 0.00040 0.00045 0.00018 -0.00034 -0.00009 160 2PZ -0.00148 -0.00451 0.00238 0.00090 0.00001 161 3S -0.00028 -0.00241 0.00047 0.00121 -0.00080 162 3PX 0.00044 0.00271 -0.00153 -0.00093 0.00048 163 3PY 0.00032 0.00014 -0.00013 -0.00014 -0.00010 164 3PZ -0.00085 -0.00364 0.00237 0.00098 0.00000 165 4XX -0.00010 0.00012 -0.00017 -0.00017 0.00007 166 4YY 0.00003 0.00001 0.00003 -0.00002 0.00007 167 4ZZ 0.00006 0.00005 0.00013 0.00009 -0.00001 168 4XY 0.00003 0.00014 -0.00008 -0.00003 0.00004 169 4XZ 0.00002 -0.00007 0.00003 0.00004 0.00001 170 4YZ -0.00009 -0.00013 0.00005 -0.00001 0.00001 171 21 C 1S 0.00002 -0.00012 0.00007 0.00017 -0.00003 172 2S -0.00008 0.00036 -0.00038 -0.00037 0.00012 173 2PX -0.00020 -0.00074 0.00013 0.00031 0.00002 174 2PY -0.00003 -0.00072 0.00085 0.00048 -0.00029 175 2PZ 0.00024 -0.00003 -0.00004 0.00002 0.00005 176 3S -0.00007 0.00060 -0.00040 -0.00059 0.00008 177 3PX 0.00005 -0.00013 -0.00075 -0.00012 0.00037 178 3PY 0.00019 -0.00076 0.00114 0.00051 -0.00010 179 3PZ -0.00008 -0.00071 0.00007 0.00021 0.00012 180 4XX -0.00006 -0.00019 0.00006 0.00005 0.00002 181 4YY 0.00001 0.00006 -0.00001 -0.00003 -0.00001 182 4ZZ 0.00006 0.00007 0.00001 0.00000 -0.00002 183 4XY 0.00001 -0.00007 0.00009 0.00002 -0.00002 184 4XZ 0.00009 0.00016 -0.00003 -0.00003 -0.00001 185 4YZ 0.00002 0.00013 -0.00014 -0.00003 0.00003 186 22 H 1S -0.00041 -0.00097 0.00025 0.00031 0.00007 187 2S -0.00060 -0.00197 0.00113 0.00088 -0.00011 188 23 H 1S 0.00029 0.00050 -0.00017 -0.00018 -0.00001 189 2S 0.00042 0.00117 0.00023 -0.00015 -0.00039 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.17508 0.16429 63 6 H 1S -0.02200 -0.02493 0.21724 64 2S -0.02493 -0.03128 0.17508 0.16429 65 7 C 1S -0.00021 -0.00032 0.00002 -0.00007 2.05261 66 2S 0.00178 0.00115 -0.00081 -0.00124 -0.06334 67 2PX -0.00449 -0.01194 -0.00140 0.00782 0.01176 68 2PY 0.00132 0.00115 0.00105 0.00046 0.00634 69 2PZ 0.00415 0.00745 -0.00024 -0.00694 0.01404 70 3S -0.00487 -0.00908 0.00819 0.01022 -0.17198 71 3PX -0.01027 -0.01681 0.00087 0.00998 0.02120 72 3PY 0.00725 0.01081 -0.00425 -0.00992 0.00657 73 3PZ -0.00468 -0.00448 0.00481 0.00221 0.00674 74 4XX 0.00094 0.00039 0.00001 -0.00018 -0.01239 75 4YY -0.00008 -0.00004 0.00001 -0.00014 -0.01714 76 4ZZ -0.00042 0.00006 -0.00010 0.00003 -0.01510 77 4XY -0.00001 -0.00063 0.00040 0.00092 0.00069 78 4XZ -0.00034 -0.00061 0.00019 0.00060 -0.00382 79 4YZ -0.00014 0.00044 -0.00037 -0.00057 0.00389 80 8 H 1S -0.00203 -0.00328 0.00126 0.00342 -0.06712 81 2S -0.00887 -0.01223 0.00406 0.00957 -0.01673 82 9 C 1S 0.00002 -0.00006 -0.00020 -0.00032 0.01932 83 2S -0.00081 -0.00124 0.00178 0.00115 -0.04074 84 2PX -0.00140 0.00782 -0.00449 -0.01194 0.01094 85 2PY -0.00105 -0.00046 -0.00132 -0.00115 -0.08149 86 2PZ -0.00024 -0.00694 0.00415 0.00746 -0.00946 87 3S 0.00819 0.01021 -0.00487 -0.00908 0.00367 88 3PX 0.00087 0.00998 -0.01027 -0.01681 0.00177 89 3PY 0.00425 0.00992 -0.00725 -0.01081 -0.00213 90 3PZ 0.00481 0.00221 -0.00468 -0.00448 -0.00505 91 4XX 0.00001 -0.00018 0.00094 0.00039 0.00306 92 4YY 0.00001 -0.00014 -0.00008 -0.00004 -0.00652 93 4ZZ -0.00010 0.00003 -0.00042 0.00006 0.00376 94 4XY -0.00040 -0.00092 0.00001 0.00063 0.00011 95 4XZ 0.00019 0.00060 -0.00034 -0.00061 0.00126 96 4YZ 0.00037 0.00057 0.00014 -0.00044 0.00093 97 10 H 1S 0.00125 0.00342 -0.00203 -0.00328 0.01686 98 2S 0.00406 0.00957 -0.00887 -0.01223 0.02111 99 11 H 1S -0.00954 -0.01804 -0.02322 -0.02696 -0.00158 100 2S -0.02017 -0.02680 -0.02780 -0.03281 -0.00290 101 12 H 1S -0.02322 -0.02695 -0.00954 -0.01804 0.00352 102 2S -0.02780 -0.03281 -0.02017 -0.02680 0.00300 103 13 C 1S -0.00076 -0.00031 -0.00724 -0.00969 -0.00111 104 2S 0.00121 0.00002 0.01592 0.02215 0.00217 105 2PX 0.00236 -0.00181 0.02366 0.04596 0.00250 106 2PY 0.00106 0.00123 -0.01142 -0.01668 0.00146 107 2PZ 0.00145 -0.00429 0.02600 0.05317 0.00247 108 3S 0.00394 0.00086 0.04112 0.05161 0.00506 109 3PX 0.00101 -0.00221 0.02444 0.03546 0.00016 110 3PY 0.00013 -0.00083 -0.01411 -0.01672 0.00059 111 3PZ -0.00072 -0.00433 0.01728 0.03123 0.00228 112 4XX -0.00012 -0.00076 0.00073 0.00122 -0.00015 113 4YY -0.00007 -0.00031 0.00006 -0.00009 0.00001 114 4ZZ 0.00081 0.00187 -0.00217 -0.00316 -0.00016 115 4XY 0.00086 0.00188 -0.00056 -0.00134 -0.00002 116 4XZ 0.00019 0.00024 -0.00042 0.00063 0.00023 117 4YZ 0.00072 0.00174 -0.00069 -0.00166 -0.00005 118 14 H 1S 0.00337 0.00973 -0.00920 -0.02129 -0.00089 119 2S 0.00687 0.01666 -0.02202 -0.03595 -0.00225 120 15 H 1S -0.00040 0.00019 0.00019 -0.00468 -0.00017 121 2S 0.00029 -0.00060 0.00012 -0.00455 -0.00101 122 16 C 1S -0.00724 -0.00969 -0.00076 -0.00031 -0.00252 123 2S 0.01592 0.02215 0.00121 0.00002 0.00388 124 2PX 0.02367 0.04597 0.00236 -0.00181 0.00833 125 2PY 0.01141 0.01667 -0.00106 -0.00123 0.00134 126 2PZ 0.02600 0.05317 0.00145 -0.00429 -0.00374 127 3S 0.04112 0.05161 0.00394 0.00086 0.01272 128 3PX 0.02444 0.03546 0.00100 -0.00221 0.00698 129 3PY 0.01411 0.01672 -0.00013 0.00083 0.00303 130 3PZ 0.01727 0.03123 -0.00072 -0.00433 -0.00322 131 4XX 0.00073 0.00122 -0.00012 -0.00076 -0.00136 132 4YY 0.00006 -0.00009 -0.00007 -0.00031 0.00003 133 4ZZ -0.00217 -0.00316 0.00081 0.00187 0.00050 134 4XY 0.00056 0.00134 -0.00086 -0.00188 0.00038 135 4XZ -0.00043 0.00063 0.00019 0.00024 0.00042 136 4YZ 0.00069 0.00166 -0.00072 -0.00174 -0.00008 137 17 H 1S -0.00920 -0.02129 0.00337 0.00973 0.00527 138 2S -0.02202 -0.03595 0.00687 0.01666 0.00154 139 18 H 1S 0.00019 -0.00468 -0.00040 0.00019 -0.00569 140 2S 0.00013 -0.00455 0.00029 -0.00060 -0.00774 141 19 O 1S 0.00130 -0.00056 -0.00024 -0.00051 0.00575 142 2S -0.00406 -0.00094 0.00104 0.00232 -0.01014 143 2PX 0.00787 -0.00138 0.00036 -0.00181 0.05526 144 2PY -0.00129 0.00569 0.00029 -0.00247 0.02649 145 2PZ -0.01335 0.00826 -0.00077 -0.00436 0.03854 146 3S 0.00047 0.00859 -0.00178 -0.00258 0.00859 147 3PX 0.00364 -0.00378 0.00173 0.00070 0.02442 148 3PY -0.00134 0.00262 0.00055 -0.00096 0.02158 149 3PZ -0.01084 0.00333 -0.00012 -0.00156 0.01944 150 4XX -0.00012 0.00019 0.00000 -0.00020 -0.00264 151 4YY -0.00052 -0.00103 0.00012 0.00029 -0.00114 152 4ZZ 0.00005 -0.00066 0.00016 0.00056 -0.00133 153 4XY -0.00015 0.00023 -0.00010 -0.00003 -0.00424 154 4XZ -0.00039 -0.00027 0.00005 0.00015 -0.00528 155 4YZ 0.00060 -0.00033 -0.00007 0.00010 -0.00346 156 20 O 1S -0.00024 -0.00051 0.00130 -0.00056 -0.00167 157 2S 0.00104 0.00232 -0.00406 -0.00094 0.00707 158 2PX 0.00036 -0.00181 0.00787 -0.00138 -0.00948 159 2PY -0.00029 0.00247 0.00129 -0.00569 0.02371 160 2PZ -0.00077 -0.00436 -0.01335 0.00826 0.00044 161 3S -0.00178 -0.00258 0.00048 0.00858 -0.00448 162 3PX 0.00173 0.00069 0.00364 -0.00377 -0.00713 163 3PY -0.00055 0.00096 0.00134 -0.00261 0.01439 164 3PZ -0.00012 -0.00156 -0.01084 0.00332 0.00260 165 4XX 0.00000 -0.00020 -0.00012 0.00019 0.00035 166 4YY 0.00012 0.00029 -0.00052 -0.00103 0.00145 167 4ZZ 0.00016 0.00056 0.00005 -0.00066 0.00100 168 4XY 0.00010 0.00003 0.00015 -0.00023 0.00095 169 4XZ 0.00005 0.00015 -0.00039 -0.00027 -0.00014 170 4YZ 0.00007 -0.00010 -0.00060 0.00033 0.00075 171 21 C 1S -0.00011 0.00008 -0.00011 0.00008 -0.00314 172 2S -0.00046 -0.00106 -0.00046 -0.00106 0.00673 173 2PX -0.00046 0.00132 -0.00046 0.00132 -0.01268 174 2PY 0.00124 0.00019 -0.00124 -0.00019 0.00315 175 2PZ -0.00164 0.00139 -0.00164 0.00139 -0.00738 176 3S 0.00059 -0.00065 0.00059 -0.00064 0.01015 177 3PX -0.00267 -0.00264 -0.00267 -0.00264 -0.01056 178 3PY 0.00270 0.00379 -0.00270 -0.00379 0.00295 179 3PZ -0.00340 -0.00048 -0.00340 -0.00048 -0.00561 180 4XX -0.00036 -0.00001 -0.00036 -0.00001 -0.00080 181 4YY 0.00005 -0.00008 0.00005 -0.00008 0.00216 182 4ZZ 0.00009 -0.00007 0.00009 -0.00007 -0.00173 183 4XY 0.00016 0.00016 -0.00016 -0.00016 0.00068 184 4XZ 0.00029 -0.00016 0.00029 -0.00016 -0.00080 185 4YZ -0.00048 0.00036 0.00048 -0.00036 0.00033 186 22 H 1S -0.00125 0.00030 -0.00125 0.00030 -0.00128 187 2S -0.00258 0.00182 -0.00258 0.00181 0.00095 188 23 H 1S 0.00013 0.00040 0.00013 0.00040 -0.00640 189 2S 0.00523 0.00336 0.00523 0.00336 -0.00610 66 67 68 69 70 66 2S 0.33256 67 2PX -0.01998 0.35371 68 2PY -0.01501 -0.03630 0.42805 69 2PZ -0.02170 -0.01906 -0.02885 0.37249 70 3S 0.27274 -0.08760 0.01081 -0.02658 0.29974 71 3PX -0.04292 0.18177 -0.03494 -0.08694 -0.06708 72 3PY -0.00325 -0.04956 0.11867 0.01996 -0.00400 73 3PZ -0.02185 -0.07208 0.00935 0.15203 0.00052 74 4XX -0.01159 0.01053 0.00768 0.01099 -0.00903 75 4YY -0.00125 -0.00616 -0.01253 -0.00529 -0.00021 76 4ZZ -0.00556 -0.00141 0.01278 -0.00455 -0.00500 77 4XY -0.00120 0.00172 0.00375 0.01206 -0.00208 78 4XZ 0.00899 0.00965 0.01029 0.00675 0.00357 79 4YZ -0.00798 0.01323 -0.00743 0.00864 -0.01236 80 8 H 1S 0.13219 -0.07497 0.16957 -0.18397 0.13427 81 2S 0.03913 -0.03835 0.14224 -0.16121 0.04263 82 9 C 1S -0.04074 0.01093 0.08149 -0.00945 0.00367 83 2S 0.07597 -0.02249 -0.16745 0.01923 0.02478 84 2PX -0.02249 0.16290 -0.01402 -0.10689 -0.04730 85 2PY 0.16744 0.01404 -0.32253 -0.03104 0.13773 86 2PZ 0.01924 -0.10689 0.03100 0.12973 0.06415 87 3S 0.02478 -0.04728 -0.13774 0.06412 -0.03678 88 3PX -0.00269 0.10791 -0.01350 -0.06752 -0.02456 89 3PY 0.01918 0.01647 -0.09537 -0.01935 -0.00690 90 3PZ 0.01675 -0.06605 0.03741 0.08653 0.03436 91 4XX -0.00698 -0.00153 0.01249 0.00060 -0.00353 92 4YY 0.01196 0.00050 -0.00768 0.00132 0.01095 93 4ZZ -0.00871 0.00354 0.01074 -0.00492 -0.00908 94 4XY -0.00072 0.01305 -0.00508 -0.00442 -0.00648 95 4XZ -0.00299 -0.00134 0.00510 0.00098 -0.00359 96 4YZ -0.00176 -0.00411 -0.00039 0.01358 -0.00473 97 10 H 1S -0.03779 0.01256 0.04264 -0.00218 -0.07012 98 2S -0.04292 0.02474 0.07154 0.00608 -0.06765 99 11 H 1S 0.00237 0.00430 -0.00874 -0.00434 0.01882 100 2S 0.00461 -0.00196 -0.01591 0.00488 0.02528 101 12 H 1S -0.00613 0.01583 -0.01299 -0.00548 -0.02334 102 2S -0.00426 0.02177 -0.01747 -0.01240 -0.02507 103 13 C 1S 0.00181 -0.00869 0.00054 0.00636 0.00591 104 2S -0.00414 0.01777 -0.00136 -0.01399 -0.00784 105 2PX -0.00432 0.02088 0.00079 -0.01474 -0.01472 106 2PY -0.00201 0.00592 0.00077 -0.00442 -0.00701 107 2PZ -0.00326 0.01050 0.00034 -0.01052 -0.01729 108 3S -0.00646 0.06639 -0.01066 -0.04807 -0.02351 109 3PX 0.00019 0.00533 0.00062 0.00111 -0.00234 110 3PY 0.00054 -0.00025 0.00521 0.00525 -0.00615 111 3PZ -0.00320 0.01256 0.00323 -0.01129 -0.01200 112 4XX 0.00025 -0.00239 0.00105 0.00074 0.00063 113 4YY -0.00008 0.00133 -0.00075 -0.00048 -0.00002 114 4ZZ 0.00035 0.00044 -0.00031 -0.00004 -0.00020 115 4XY -0.00012 -0.00015 -0.00039 0.00053 -0.00068 116 4XZ -0.00039 0.00156 0.00014 -0.00103 -0.00133 117 4YZ 0.00009 -0.00041 0.00071 0.00021 0.00091 118 14 H 1S 0.00093 0.00030 0.00055 0.00171 0.00694 119 2S 0.00354 -0.01051 0.00519 0.00986 0.00816 120 15 H 1S -0.00010 -0.00824 0.00090 0.00462 0.00309 121 2S 0.00165 -0.02949 0.00627 0.02402 0.00911 122 16 C 1S 0.00480 -0.00742 0.00329 0.00118 0.00752 123 2S -0.00790 0.02077 -0.00691 -0.00214 -0.01862 124 2PX -0.01839 0.02875 -0.01257 -0.00753 -0.03652 125 2PY -0.00288 0.00193 -0.00484 0.00437 -0.00836 126 2PZ 0.00643 -0.00451 0.00858 -0.00897 0.02679 127 3S -0.02731 0.02701 -0.02355 -0.01480 -0.03285 128 3PX -0.01248 0.00066 -0.00632 -0.00749 -0.01725 129 3PY -0.00508 0.01966 -0.00941 -0.00327 -0.01615 130 3PZ 0.00394 -0.00521 0.00968 -0.01192 0.01052 131 4XX 0.00219 -0.00744 0.00215 0.00482 0.00463 132 4YY -0.00022 0.00284 -0.00071 -0.00169 -0.00125 133 4ZZ -0.00107 0.00457 -0.00135 -0.00251 -0.00270 134 4XY -0.00071 0.00066 -0.00040 -0.00003 -0.00136 135 4XZ -0.00107 0.00081 -0.00036 0.00008 -0.00062 136 4YZ 0.00035 0.00036 -0.00022 -0.00084 0.00098 137 17 H 1S -0.00989 0.02034 -0.00878 -0.00529 -0.03049 138 2S -0.00350 0.01467 -0.00001 -0.01675 -0.02129 139 18 H 1S 0.01142 -0.02669 0.00982 0.01420 0.02483 140 2S 0.01692 -0.06151 0.01884 0.03321 0.03966 141 19 O 1S -0.00817 -0.02660 -0.00953 -0.02436 0.03492 142 2S 0.01260 0.06256 0.03255 0.05494 -0.08913 143 2PX -0.11975 -0.16221 -0.10594 -0.18093 -0.03540 144 2PY -0.05513 -0.08199 -0.03446 -0.07953 -0.06759 145 2PZ -0.07484 -0.18836 -0.07733 -0.08635 -0.08963 146 3S -0.01458 0.03693 -0.02899 0.05864 -0.13468 147 3PX -0.05739 -0.09468 -0.05562 -0.08461 -0.00258 148 3PY -0.04411 -0.05065 -0.03049 -0.06483 -0.05256 149 3PZ -0.03657 -0.09280 -0.04358 -0.06403 -0.05651 150 4XX 0.00397 -0.00732 0.00643 0.00497 0.00520 151 4YY 0.00121 0.00361 0.00068 0.00434 0.00233 152 4ZZ 0.00154 0.00647 0.00547 -0.00851 0.00370 153 4XY 0.00849 0.00830 -0.00376 0.00942 0.00425 154 4XZ 0.00877 0.00426 0.00366 0.00104 0.00578 155 4YZ 0.00613 0.01220 -0.00314 0.00307 0.00522 156 20 O 1S 0.00506 0.00606 -0.00187 0.00720 -0.02204 157 2S -0.01595 -0.01455 0.01745 -0.01528 0.04462 158 2PX 0.02371 -0.05406 -0.04110 0.03138 0.03900 159 2PY -0.05641 -0.02195 0.05732 -0.01759 -0.12849 160 2PZ -0.00377 0.05069 -0.04292 -0.05475 -0.01854 161 3S -0.00280 -0.04408 -0.02610 -0.04176 0.08732 162 3PX 0.01771 -0.04782 -0.02586 0.03641 0.03135 163 3PY -0.03754 -0.02403 0.04145 -0.00843 -0.08186 164 3PZ -0.00728 0.05535 -0.03220 -0.04924 -0.02234 165 4XX -0.00011 -0.00296 0.00359 0.00422 0.00069 166 4YY -0.00240 -0.00041 0.00269 0.00110 -0.00732 167 4ZZ -0.00105 0.00402 0.00273 -0.00165 -0.00196 168 4XY -0.00216 -0.00302 0.00611 0.00029 0.00006 169 4XZ 0.00039 0.00122 -0.00119 0.00038 0.00026 170 4YZ -0.00153 -0.00079 0.00423 0.00014 0.00025 171 21 C 1S 0.00638 0.01152 -0.00990 0.00088 0.00659 172 2S -0.01754 -0.03150 0.03286 0.00093 -0.00918 173 2PX 0.03068 0.02354 -0.02100 0.02323 0.04600 174 2PY -0.00785 -0.03052 -0.02359 -0.03727 0.01696 175 2PZ 0.01915 0.02701 -0.00821 -0.00102 0.03497 176 3S -0.01295 -0.04935 0.04941 -0.00081 0.00519 177 3PX 0.01965 -0.00272 -0.01598 0.03444 0.02794 178 3PY -0.00741 -0.03168 -0.00309 -0.02777 0.00490 179 3PZ 0.00942 0.01389 -0.00428 -0.00634 0.00687 180 4XX 0.00210 0.00733 0.00190 0.00471 -0.00284 181 4YY -0.00472 -0.00926 -0.00494 -0.00647 -0.00306 182 4ZZ 0.00371 0.00745 0.00112 0.00216 0.00512 183 4XY -0.00166 -0.00086 0.00201 -0.00227 -0.00068 184 4XZ 0.00197 0.00588 -0.00055 0.00268 0.00163 185 4YZ -0.00056 -0.00624 0.00076 0.00037 -0.00114 186 22 H 1S 0.00251 0.00527 0.00494 0.00591 -0.00401 187 2S -0.00187 0.03559 -0.00678 -0.02527 -0.02481 188 23 H 1S 0.01540 0.02377 0.00702 0.01456 0.03113 189 2S 0.01493 0.04142 -0.00542 0.01429 0.02963 71 72 73 74 75 71 3PX 0.12473 72 3PY -0.03310 0.05430 73 3PZ -0.06146 0.02262 0.08174 74 4XX 0.00247 0.00219 0.00351 0.00257 75 4YY 0.00008 -0.00157 -0.00049 -0.00066 0.00122 76 4ZZ -0.00044 0.00161 -0.00234 -0.00051 -0.00036 77 4XY -0.00129 0.00261 0.00470 0.00076 -0.00008 78 4XZ 0.00042 0.00122 -0.00012 0.00029 -0.00086 79 4YZ 0.00582 -0.00152 0.00033 0.00050 -0.00004 80 8 H 1S -0.02269 0.03640 -0.06120 -0.00934 -0.00167 81 2S 0.00484 0.02193 -0.05495 -0.00724 -0.00147 82 9 C 1S 0.00176 0.00214 -0.00504 0.00306 -0.00652 83 2S -0.00269 -0.01919 0.01675 -0.00698 0.01196 84 2PX 0.10791 -0.01646 -0.06605 -0.00153 0.00050 85 2PY 0.01351 -0.09538 -0.03742 -0.01249 0.00768 86 2PZ -0.06753 0.01934 0.08653 0.00060 0.00132 87 3S -0.02454 0.00689 0.03435 -0.00353 0.01095 88 3PX 0.06258 -0.01791 -0.05315 -0.00135 -0.00199 89 3PY 0.01792 -0.01861 -0.01742 -0.00402 0.00317 90 3PZ -0.05315 0.01742 0.04910 0.00175 -0.00132 91 4XX -0.00135 0.00402 0.00175 0.00068 -0.00030 92 4YY -0.00199 -0.00317 -0.00132 -0.00030 -0.00012 93 4ZZ 0.00425 0.00188 -0.00196 0.00019 -0.00031 94 4XY 0.00819 -0.00235 -0.00436 0.00013 -0.00009 95 4XZ 0.00003 0.00294 0.00229 0.00006 0.00025 96 4YZ -0.00509 0.00302 0.00620 0.00048 -0.00008 97 10 H 1S 0.00642 0.02494 -0.00021 0.00263 0.00051 98 2S 0.00799 0.02647 -0.00149 0.00349 -0.00296 99 11 H 1S 0.00227 -0.00882 -0.00334 -0.00027 0.00011 100 2S -0.00329 -0.00983 0.00171 0.00021 0.00003 101 12 H 1S 0.01586 0.00394 -0.00445 0.00013 0.00115 102 2S 0.01980 0.00221 -0.00895 -0.00085 0.00170 103 13 C 1S -0.00658 0.00087 0.00574 -0.00012 0.00005 104 2S 0.01730 -0.00302 -0.00704 0.00019 0.00008 105 2PX 0.01932 0.00355 -0.00955 0.00068 -0.00046 106 2PY 0.00217 0.00163 -0.00872 0.00028 0.00026 107 2PZ 0.01183 -0.00358 -0.00538 -0.00014 0.00027 108 3S 0.04974 -0.01821 -0.03324 -0.00132 -0.00051 109 3PX 0.00344 0.00168 -0.00066 0.00064 -0.00060 110 3PY -0.00337 0.00512 -0.00081 0.00024 0.00012 111 3PZ 0.01093 -0.00281 -0.00580 -0.00021 -0.00002 112 4XX -0.00100 -0.00021 0.00097 -0.00006 0.00007 113 4YY 0.00067 -0.00047 -0.00066 0.00003 -0.00001 114 4ZZ -0.00017 0.00081 -0.00019 -0.00002 -0.00004 115 4XY -0.00054 -0.00060 -0.00011 0.00007 -0.00001 116 4XZ 0.00122 -0.00003 -0.00086 0.00001 -0.00003 117 4YZ -0.00033 0.00057 0.00004 0.00002 -0.00003 118 14 H 1S -0.00101 0.00437 0.00150 0.00022 -0.00037 119 2S -0.01119 0.01101 0.00609 0.00037 -0.00044 120 15 H 1S -0.00534 -0.00560 0.00481 -0.00021 0.00033 121 2S -0.02228 -0.00152 0.01616 0.00068 0.00028 122 16 C 1S -0.00620 0.00413 0.00045 -0.00102 0.00005 123 2S 0.00786 -0.00703 -0.00999 0.00157 -0.00062 124 2PX 0.01115 -0.02235 -0.01893 0.00369 -0.00094 125 2PY -0.00189 -0.00382 0.00287 0.00007 -0.00025 126 2PZ -0.00121 0.01032 -0.00721 -0.00053 -0.00026 127 3S 0.01695 -0.01115 -0.01682 0.00053 0.00010 128 3PX -0.00040 -0.00820 -0.00773 0.00120 0.00021 129 3PY 0.01069 -0.00503 -0.00600 -0.00009 -0.00016 130 3PZ -0.00266 0.00539 -0.00719 -0.00164 -0.00010 131 4XX -0.00474 0.00286 0.00364 0.00008 -0.00005 132 4YY 0.00209 -0.00033 -0.00131 -0.00006 0.00005 133 4ZZ 0.00276 -0.00257 -0.00178 -0.00011 0.00000 134 4XY 0.00007 -0.00068 -0.00051 0.00012 -0.00001 135 4XZ 0.00061 -0.00055 -0.00031 0.00013 -0.00004 136 4YZ 0.00028 0.00030 -0.00062 -0.00010 0.00003 137 17 H 1S 0.00988 -0.01592 -0.00562 0.00064 -0.00016 138 2S 0.00873 -0.01604 -0.00795 -0.00125 0.00008 139 18 H 1S -0.01504 0.01742 0.01523 -0.00108 0.00009 140 2S -0.03712 0.02692 0.03099 -0.00019 0.00024 141 19 O 1S 0.00475 -0.01020 0.00952 -0.00322 0.00182 142 2S -0.01373 0.02120 -0.02437 0.00839 -0.00409 143 2PX -0.03146 -0.01152 -0.03241 0.00944 0.00918 144 2PY 0.02144 0.04808 -0.00628 -0.01046 0.01653 145 2PZ -0.07251 -0.03328 -0.03092 -0.02940 0.00565 146 3S -0.02485 0.01206 -0.02986 0.00468 -0.00025 147 3PX -0.02166 0.00067 -0.00691 0.00783 0.00558 148 3PY 0.01952 0.02862 -0.00930 -0.00632 0.01096 149 3PZ -0.03126 -0.02423 -0.02963 -0.02040 0.00316 150 4XX -0.00493 0.00303 0.00340 -0.00032 -0.00004 151 4YY -0.00108 -0.00265 0.00113 0.00061 -0.00085 152 4ZZ 0.00568 0.00102 -0.00309 0.00039 0.00003 153 4XY 0.00179 -0.00214 0.00152 -0.00057 -0.00024 154 4XZ 0.00025 0.00086 -0.00111 -0.00006 -0.00022 155 4YZ 0.00470 -0.00169 -0.00029 0.00114 -0.00030 156 20 O 1S -0.00010 0.00839 -0.00190 0.00001 -0.00112 157 2S 0.00142 -0.01356 0.00722 0.00037 0.00166 158 2PX -0.06130 -0.00425 0.00347 0.00316 -0.00309 159 2PY 0.02257 0.07207 0.02406 -0.00010 0.00537 160 2PZ 0.06052 -0.04181 -0.03842 -0.00257 -0.00238 161 3S -0.00886 -0.03795 -0.00347 -0.00165 0.00285 162 3PX -0.05162 0.00043 0.01115 0.00260 -0.00146 163 3PY 0.00997 0.05021 0.01958 -0.00019 0.00403 164 3PZ 0.05506 -0.03131 -0.03403 -0.00153 -0.00135 165 4XX -0.00177 0.00133 0.00260 -0.00003 0.00007 166 4YY 0.00045 0.00374 0.00171 0.00023 0.00005 167 4ZZ 0.00144 0.00125 -0.00161 0.00020 -0.00008 168 4XY -0.00314 0.00169 0.00009 0.00042 -0.00039 169 4XZ 0.00114 0.00043 0.00069 -0.00002 0.00029 170 4YZ -0.00006 -0.00031 -0.00022 0.00011 -0.00036 171 21 C 1S 0.00869 -0.00707 -0.00110 -0.00090 0.00096 172 2S -0.01919 0.01699 0.00906 0.00265 -0.00239 173 2PX 0.02153 -0.00387 0.00787 -0.00613 0.00374 174 2PY -0.02818 -0.02953 -0.02186 0.00294 -0.00283 175 2PZ 0.02188 0.00445 -0.00484 -0.00296 0.00195 176 3S -0.02303 0.02300 0.01582 0.00059 -0.00173 177 3PX -0.00700 0.00175 0.01561 -0.00036 0.00157 178 3PY -0.01051 0.00031 -0.00461 -0.00021 0.00093 179 3PZ 0.01224 -0.00257 -0.00742 -0.00345 0.00071 180 4XX 0.00316 -0.00097 0.00061 -0.00048 -0.00031 181 4YY -0.00456 -0.00140 -0.00241 0.00034 0.00017 182 4ZZ 0.00388 0.00126 0.00065 0.00021 0.00013 183 4XY 0.00386 0.00347 0.00208 -0.00027 0.00068 184 4XZ 0.00126 0.00087 0.00070 0.00104 -0.00015 185 4YZ -0.00306 0.00150 0.00113 -0.00104 0.00032 186 22 H 1S 0.00738 -0.00321 0.00178 -0.00398 -0.00002 187 2S 0.03243 -0.01792 -0.02142 -0.00782 0.00013 188 23 H 1S 0.01289 0.01181 0.00640 0.00094 0.00056 189 2S 0.01984 0.00734 0.00350 0.00366 0.00073 76 77 78 79 80 76 4ZZ 0.00177 77 4XY -0.00055 0.00157 78 4XZ 0.00049 0.00038 0.00159 79 4YZ 0.00000 0.00056 0.00008 0.00181 80 8 H 1S 0.00676 -0.00634 0.00355 -0.01345 0.21512 81 2S 0.00844 -0.00604 0.00266 -0.01024 0.15897 82 9 C 1S 0.00376 -0.00011 0.00126 -0.00094 0.01685 83 2S -0.00871 0.00072 -0.00299 0.00176 -0.03778 84 2PX 0.00354 -0.01305 -0.00134 0.00411 0.01256 85 2PY -0.01074 -0.00508 -0.00510 -0.00039 -0.04264 86 2PZ -0.00492 0.00442 0.00098 -0.01358 -0.00218 87 3S -0.00908 0.00647 -0.00359 0.00473 -0.07011 88 3PX 0.00425 -0.00819 0.00003 0.00509 0.00642 89 3PY -0.00188 -0.00235 -0.00294 0.00303 -0.02493 90 3PZ -0.00197 0.00436 0.00229 -0.00620 -0.00021 91 4XX 0.00019 -0.00013 0.00006 -0.00048 0.00263 92 4YY -0.00030 0.00009 0.00025 0.00008 0.00051 93 4ZZ 0.00079 0.00000 0.00011 0.00019 0.00228 94 4XY 0.00000 0.00003 0.00031 0.00058 -0.00243 95 4XZ 0.00011 -0.00031 0.00001 -0.00019 0.00114 96 4YZ -0.00019 0.00058 0.00019 0.00061 -0.00701 97 10 H 1S 0.00228 0.00243 0.00114 0.00701 -0.00991 98 2S 0.00487 0.00041 0.00217 0.00665 -0.00501 99 11 H 1S -0.00015 -0.00109 -0.00042 0.00054 -0.00200 100 2S -0.00073 -0.00139 -0.00109 0.00106 -0.00900 101 12 H 1S -0.00051 -0.00130 -0.00029 0.00132 -0.00756 102 2S -0.00047 -0.00010 0.00036 0.00092 -0.00513 103 13 C 1S -0.00043 0.00017 -0.00013 -0.00020 -0.00055 104 2S 0.00076 -0.00072 0.00013 0.00039 0.00176 105 2PX 0.00081 -0.00117 0.00000 0.00086 0.00018 106 2PY 0.00015 0.00033 0.00030 0.00029 -0.00125 107 2PZ 0.00080 0.00008 -0.00001 0.00017 0.00333 108 3S 0.00260 -0.00093 0.00191 0.00113 0.00835 109 3PX 0.00021 -0.00002 0.00029 0.00053 -0.00247 110 3PY -0.00006 0.00104 0.00101 -0.00020 -0.00017 111 3PZ 0.00076 0.00008 0.00045 0.00033 0.00378 112 4XX -0.00007 0.00035 0.00009 -0.00034 0.00117 113 4YY 0.00001 -0.00013 -0.00005 0.00013 -0.00054 114 4ZZ 0.00003 -0.00023 -0.00006 0.00018 -0.00040 115 4XY -0.00004 0.00004 0.00000 0.00001 -0.00033 116 4XZ 0.00007 -0.00002 0.00002 0.00001 0.00018 117 4YZ -0.00001 0.00005 0.00000 -0.00007 0.00017 118 14 H 1S -0.00001 -0.00092 -0.00021 0.00054 -0.00222 119 2S -0.00021 -0.00096 -0.00034 0.00087 -0.00346 120 15 H 1S -0.00032 0.00128 0.00034 -0.00108 0.00274 121 2S -0.00144 0.00305 0.00062 -0.00220 0.00043 122 16 C 1S -0.00016 0.00019 -0.00002 -0.00076 0.00421 123 2S -0.00010 -0.00037 0.00007 0.00131 -0.00921 124 2PX -0.00063 -0.00065 -0.00012 0.00182 -0.01301 125 2PY -0.00044 0.00021 0.00013 -0.00009 -0.00258 126 2PZ 0.00031 -0.00053 -0.00085 -0.00048 0.00493 127 3S 0.00097 -0.00252 -0.00241 0.00406 -0.02192 128 3PX -0.00054 -0.00016 -0.00067 0.00018 -0.00374 129 3PY 0.00021 0.00030 0.00049 0.00080 -0.00556 130 3PZ 0.00151 -0.00096 0.00008 -0.00020 0.01039 131 4XX -0.00012 -0.00002 -0.00026 -0.00012 -0.00003 132 4YY 0.00008 -0.00005 0.00009 0.00007 0.00008 133 4ZZ 0.00012 0.00006 0.00026 0.00005 0.00030 134 4XY -0.00004 -0.00003 -0.00001 0.00007 -0.00049 135 4XZ -0.00001 -0.00005 -0.00010 0.00011 -0.00093 136 4YZ 0.00002 -0.00003 0.00002 -0.00001 0.00025 137 17 H 1S 0.00013 0.00028 0.00112 0.00061 -0.00266 138 2S 0.00120 0.00041 0.00224 -0.00075 0.01259 139 18 H 1S -0.00012 0.00011 -0.00077 -0.00087 0.00330 140 2S -0.00138 0.00081 -0.00156 -0.00221 0.00436 141 19 O 1S -0.00090 -0.00470 -0.00505 -0.00413 0.01282 142 2S 0.00235 0.01079 0.01161 0.00922 -0.02690 143 2PX -0.01398 -0.00448 -0.02005 -0.01220 0.01029 144 2PY -0.00638 0.01261 -0.01476 0.00926 -0.02051 145 2PZ 0.02477 -0.01651 -0.00340 -0.00084 0.05198 146 3S 0.00267 0.01469 0.00972 0.01448 -0.06287 147 3PX -0.01124 0.00028 -0.01187 -0.00699 -0.00199 148 3PY -0.00436 0.00711 -0.01042 0.00564 -0.01345 149 3PZ 0.01746 -0.01091 -0.00064 0.00083 0.04014 150 4XX 0.00019 0.00022 0.00006 -0.00013 0.00263 151 4YY 0.00032 -0.00094 0.00074 -0.00074 0.00078 152 4ZZ -0.00048 0.00014 -0.00023 -0.00017 0.00410 153 4XY 0.00030 0.00006 0.00079 0.00053 -0.00297 154 4XZ 0.00002 0.00024 0.00065 0.00001 0.00342 155 4YZ -0.00107 0.00033 0.00029 0.00010 -0.00327 156 20 O 1S -0.00027 0.00006 0.00024 0.00031 -0.00279 157 2S 0.00067 0.00010 -0.00049 -0.00054 0.00880 158 2PX -0.00288 0.00582 0.00024 0.00542 -0.02792 159 2PY -0.00049 -0.00300 -0.00140 -0.00364 0.02038 160 2PZ 0.00310 0.00420 0.00091 0.00347 -0.00863 161 3S -0.00035 0.00067 -0.00291 -0.00097 0.01003 162 3PX -0.00278 0.00413 0.00006 0.00252 -0.02086 163 3PY -0.00066 -0.00134 -0.00124 -0.00270 0.01409 164 3PZ 0.00229 0.00166 0.00036 0.00313 -0.00676 165 4XX -0.00004 0.00054 0.00008 -0.00008 -0.00019 166 4YY -0.00002 -0.00036 0.00014 -0.00034 0.00068 167 4ZZ 0.00005 -0.00011 -0.00004 0.00041 -0.00004 168 4XY 0.00016 0.00033 0.00011 0.00019 0.00091 169 4XZ -0.00022 0.00000 -0.00009 0.00008 -0.00087 170 4YZ 0.00031 0.00040 0.00015 0.00004 0.00058 171 21 C 1S -0.00057 0.00137 0.00004 0.00181 -0.00639 172 2S 0.00111 -0.00301 0.00068 -0.00437 0.01742 173 2PX -0.00264 0.00532 -0.00384 0.00547 -0.02347 174 2PY 0.00156 -0.00802 -0.00057 -0.00723 0.02367 175 2PZ -0.00165 0.00251 -0.00166 0.00160 -0.00882 176 3S 0.00098 -0.00263 -0.00112 -0.00502 0.02692 177 3PX -0.00328 0.00344 -0.00084 0.00130 -0.01896 178 3PY -0.00015 -0.00334 -0.00257 -0.00314 0.01605 179 3PZ 0.00177 0.00021 0.00038 0.00124 0.00208 180 4XX 0.00078 -0.00045 0.00076 0.00012 0.00020 181 4YY -0.00013 0.00018 -0.00039 -0.00003 -0.00001 182 4ZZ -0.00067 0.00033 -0.00018 0.00020 -0.00167 183 4XY -0.00053 0.00051 -0.00063 0.00023 -0.00039 184 4XZ -0.00079 0.00003 0.00020 -0.00020 -0.00197 185 4YZ 0.00065 -0.00033 -0.00006 0.00012 0.00185 186 22 H 1S 0.00291 -0.00086 0.00022 0.00136 0.00315 187 2S 0.00705 -0.00259 0.00116 0.00381 0.00885 188 23 H 1S -0.00334 0.00174 -0.00116 -0.00005 -0.00859 189 2S -0.00572 0.00256 -0.00167 0.00088 -0.01971 81 82 83 84 85 81 2S 0.14253 82 9 C 1S 0.02111 2.05261 83 2S -0.04292 -0.06335 0.33257 84 2PX 0.02474 0.01176 -0.01998 0.35371 85 2PY -0.07153 -0.00634 0.01501 0.03631 0.42805 86 2PZ 0.00607 0.01404 -0.02170 -0.01905 0.02886 87 3S -0.06765 -0.17197 0.27273 -0.08759 -0.01080 88 3PX 0.00799 0.02120 -0.04292 0.18177 0.03495 89 3PY -0.02647 -0.00657 0.00325 0.04957 0.11867 90 3PZ -0.00149 0.00675 -0.02186 -0.07208 -0.00936 91 4XX 0.00349 -0.01239 -0.01159 0.01053 -0.00768 92 4YY -0.00296 -0.01714 -0.00125 -0.00616 0.01253 93 4ZZ 0.00487 -0.01510 -0.00556 -0.00141 -0.01278 94 4XY -0.00041 -0.00069 0.00120 -0.00172 0.00375 95 4XZ 0.00217 -0.00382 0.00899 0.00965 -0.01029 96 4YZ -0.00665 -0.00389 0.00798 -0.01323 -0.00743 97 10 H 1S -0.00501 -0.06712 0.13219 -0.07498 -0.16956 98 2S -0.00014 -0.01673 0.03913 -0.03836 -0.14224 99 11 H 1S -0.00474 0.00351 -0.00613 0.01582 0.01298 100 2S -0.01453 0.00299 -0.00426 0.02176 0.01746 101 12 H 1S -0.00284 -0.00158 0.00237 0.00430 0.00874 102 2S 0.00157 -0.00290 0.00462 -0.00196 0.01591 103 13 C 1S -0.00210 -0.00252 0.00480 -0.00742 -0.00329 104 2S 0.00548 0.00388 -0.00790 0.02077 0.00691 105 2PX 0.00031 0.00833 -0.01838 0.02875 0.01257 106 2PY -0.00297 -0.00134 0.00289 -0.00193 -0.00484 107 2PZ 0.01127 -0.00374 0.00643 -0.00451 -0.00858 108 3S 0.02173 0.01271 -0.02730 0.02700 0.02355 109 3PX -0.00375 0.00698 -0.01247 0.00066 0.00632 110 3PY -0.00075 -0.00303 0.00508 -0.01966 -0.00941 111 3PZ 0.00922 -0.00322 0.00394 -0.00522 -0.00968 112 4XX 0.00199 -0.00136 0.00219 -0.00744 -0.00215 113 4YY -0.00065 0.00003 -0.00022 0.00284 0.00071 114 4ZZ -0.00129 0.00050 -0.00107 0.00457 0.00135 115 4XY 0.00003 -0.00038 0.00071 -0.00066 -0.00040 116 4XZ 0.00048 0.00042 -0.00107 0.00081 0.00036 117 4YZ -0.00043 0.00008 -0.00035 -0.00036 -0.00022 118 14 H 1S -0.00825 0.00527 -0.00989 0.02034 0.00879 119 2S -0.01427 0.00154 -0.00350 0.01467 0.00001 120 15 H 1S 0.00830 -0.00569 0.01142 -0.02669 -0.00982 121 2S 0.00474 -0.00774 0.01691 -0.06151 -0.01884 122 16 C 1S 0.00015 -0.00111 0.00181 -0.00869 -0.00054 123 2S -0.00447 0.00217 -0.00414 0.01777 0.00136 124 2PX 0.00105 0.00249 -0.00432 0.02088 -0.00079 125 2PY 0.00321 -0.00146 0.00201 -0.00592 0.00077 126 2PZ -0.01333 0.00247 -0.00326 0.01050 -0.00034 127 3S -0.01601 0.00506 -0.00646 0.06640 0.01066 128 3PX 0.00226 0.00016 0.00019 0.00533 -0.00062 129 3PY 0.00098 -0.00059 -0.00054 0.00025 0.00522 130 3PZ 0.00217 0.00228 -0.00320 0.01257 -0.00323 131 4XX -0.00259 -0.00015 0.00025 -0.00239 -0.00105 132 4YY 0.00051 0.00001 -0.00008 0.00133 0.00075 133 4ZZ 0.00254 -0.00016 0.00035 0.00044 0.00031 134 4XY 0.00004 0.00002 0.00012 0.00015 -0.00039 135 4XZ -0.00077 0.00023 -0.00039 0.00156 -0.00014 136 4YZ -0.00041 0.00005 -0.00009 0.00041 0.00071 137 17 H 1S 0.01601 -0.00089 0.00093 0.00030 -0.00055 138 2S 0.03128 -0.00225 0.00354 -0.01051 -0.00519 139 18 H 1S -0.00996 -0.00017 -0.00010 -0.00824 -0.00090 140 2S -0.01571 -0.00101 0.00165 -0.02949 -0.00628 141 19 O 1S 0.01379 -0.00167 0.00506 0.00606 0.00187 142 2S -0.02820 0.00707 -0.01595 -0.01455 -0.01745 143 2PX 0.00388 -0.00948 0.02371 -0.05405 0.04110 144 2PY -0.02783 -0.02371 0.05641 0.02194 0.05732 145 2PZ 0.09371 0.00043 -0.00376 0.05069 0.04293 146 3S -0.05495 -0.00448 -0.00280 -0.04409 0.02610 147 3PX -0.01335 -0.00713 0.01771 -0.04782 0.02586 148 3PY -0.01587 -0.01439 0.03755 0.02403 0.04144 149 3PZ 0.06766 0.00259 -0.00728 0.05535 0.03221 150 4XX 0.00065 0.00035 -0.00011 -0.00296 -0.00359 151 4YY 0.00208 0.00145 -0.00240 -0.00041 -0.00269 152 4ZZ 0.00237 0.00100 -0.00105 0.00402 -0.00273 153 4XY -0.00282 -0.00095 0.00216 0.00302 0.00611 154 4XZ 0.00108 -0.00014 0.00039 0.00122 0.00119 155 4YZ -0.00477 -0.00075 0.00153 0.00079 0.00423 156 20 O 1S -0.00197 0.00575 -0.00817 -0.02660 0.00953 157 2S 0.00720 -0.01014 0.01260 0.06256 -0.03255 158 2PX -0.05717 0.05526 -0.11975 -0.16220 0.10595 159 2PY 0.04583 -0.02650 0.05514 0.08200 -0.03446 160 2PZ 0.00701 0.03854 -0.07484 -0.18836 0.07733 161 3S -0.00120 0.00858 -0.01457 0.03693 0.02899 162 3PX -0.04128 0.02442 -0.05739 -0.09467 0.05562 163 3PY 0.02974 -0.02158 0.04412 0.05065 -0.03049 164 3PZ 0.00662 0.01944 -0.03656 -0.09280 0.04358 165 4XX 0.00011 -0.00264 0.00397 -0.00732 -0.00643 166 4YY 0.00223 -0.00114 0.00121 0.00361 -0.00068 167 4ZZ -0.00076 -0.00133 0.00154 0.00647 -0.00547 168 4XY -0.00028 0.00424 -0.00849 -0.00830 -0.00376 169 4XZ -0.00097 -0.00528 0.00877 0.00426 -0.00366 170 4YZ 0.00074 0.00346 -0.00613 -0.01220 -0.00314 171 21 C 1S -0.00664 -0.00314 0.00638 0.01152 0.00990 172 2S 0.01862 0.00673 -0.01754 -0.03150 -0.03286 173 2PX -0.03204 -0.01268 0.03068 0.02354 0.02100 174 2PY 0.02340 -0.00315 0.00785 0.03052 -0.02359 175 2PZ -0.02333 -0.00738 0.01915 0.02701 0.00821 176 3S 0.02466 0.01015 -0.01295 -0.04935 -0.04941 177 3PX -0.02622 -0.01056 0.01965 -0.00272 0.01597 178 3PY 0.01284 -0.00295 0.00741 0.03168 -0.00310 179 3PZ 0.00067 -0.00561 0.00942 0.01389 0.00428 180 4XX 0.00292 -0.00080 0.00210 0.00733 -0.00190 181 4YY -0.00055 0.00216 -0.00472 -0.00926 0.00494 182 4ZZ -0.00352 -0.00173 0.00371 0.00745 -0.00112 183 4XY -0.00063 -0.00068 0.00166 0.00086 0.00201 184 4XZ -0.00320 -0.00080 0.00197 0.00588 0.00055 185 4YZ 0.00225 -0.00033 0.00055 0.00624 0.00076 186 22 H 1S 0.01186 -0.00128 0.00252 0.00527 -0.00494 187 2S 0.02651 0.00095 -0.00187 0.03558 0.00678 188 23 H 1S -0.02133 -0.00640 0.01540 0.02377 -0.00702 189 2S -0.03375 -0.00610 0.01493 0.04142 0.00542 86 87 88 89 90 86 2PZ 0.37250 87 3S -0.02660 0.29972 88 3PX -0.08695 -0.06707 0.12473 89 3PY -0.01997 0.00400 0.03311 0.05431 90 3PZ 0.15202 0.00051 -0.06146 -0.02263 0.08173 91 4XX 0.01099 -0.00903 0.00247 -0.00219 0.00351 92 4YY -0.00529 -0.00021 0.00008 0.00157 -0.00049 93 4ZZ -0.00455 -0.00500 -0.00044 -0.00161 -0.00234 94 4XY -0.01206 0.00208 0.00129 0.00261 -0.00470 95 4XZ 0.00675 0.00357 0.00042 -0.00122 -0.00012 96 4YZ -0.00864 0.01236 -0.00582 -0.00152 -0.00033 97 10 H 1S -0.18397 0.13428 -0.02269 -0.03640 -0.06120 98 2S -0.16121 0.04264 0.00484 -0.02193 -0.05495 99 11 H 1S -0.00548 -0.02333 0.01586 -0.00394 -0.00445 100 2S -0.01240 -0.02506 0.01979 -0.00221 -0.00895 101 12 H 1S -0.00434 0.01883 0.00227 0.00882 -0.00334 102 2S 0.00488 0.02529 -0.00329 0.00984 0.00171 103 13 C 1S 0.00118 0.00751 -0.00620 -0.00413 0.00045 104 2S -0.00214 -0.01862 0.00786 0.00703 -0.00999 105 2PX -0.00752 -0.03651 0.01115 0.02235 -0.01893 106 2PY -0.00437 0.00836 0.00189 -0.00382 -0.00286 107 2PZ -0.00897 0.02679 -0.00121 -0.01032 -0.00721 108 3S -0.01479 -0.03283 0.01694 0.01115 -0.01681 109 3PX -0.00749 -0.01724 -0.00040 0.00820 -0.00772 110 3PY 0.00328 0.01615 -0.01069 -0.00503 0.00600 111 3PZ -0.01192 0.01053 -0.00267 -0.00539 -0.00719 112 4XX 0.00482 0.00463 -0.00474 -0.00286 0.00364 113 4YY -0.00169 -0.00125 0.00209 0.00033 -0.00131 114 4ZZ -0.00251 -0.00270 0.00276 0.00257 -0.00178 115 4XY 0.00003 0.00136 -0.00007 -0.00068 0.00051 116 4XZ 0.00008 -0.00062 0.00061 0.00055 -0.00031 117 4YZ 0.00084 -0.00098 -0.00028 0.00030 0.00062 118 14 H 1S -0.00529 -0.03049 0.00988 0.01592 -0.00562 119 2S -0.01675 -0.02130 0.00873 0.01604 -0.00796 120 15 H 1S 0.01420 0.02483 -0.01504 -0.01742 0.01523 121 2S 0.03321 0.03965 -0.03712 -0.02693 0.03099 122 16 C 1S 0.00636 0.00590 -0.00658 -0.00087 0.00574 123 2S -0.01399 -0.00783 0.01730 0.00302 -0.00704 124 2PX -0.01474 -0.01472 0.01932 -0.00355 -0.00955 125 2PY 0.00442 0.00700 -0.00217 0.00163 0.00872 126 2PZ -0.01052 -0.01729 0.01183 0.00358 -0.00538 127 3S -0.04808 -0.02351 0.04975 0.01821 -0.03325 128 3PX 0.00110 -0.00234 0.00345 -0.00167 -0.00066 129 3PY -0.00526 0.00615 0.00337 0.00512 0.00081 130 3PZ -0.01130 -0.01200 0.01094 0.00281 -0.00581 131 4XX 0.00074 0.00063 -0.00100 0.00021 0.00096 132 4YY -0.00048 -0.00002 0.00067 0.00047 -0.00066 133 4ZZ -0.00004 -0.00020 -0.00017 -0.00081 -0.00019 134 4XY -0.00053 0.00068 0.00054 -0.00060 0.00011 135 4XZ -0.00103 -0.00133 0.00122 0.00003 -0.00086 136 4YZ -0.00021 -0.00091 0.00033 0.00057 -0.00004 137 17 H 1S 0.00171 0.00694 -0.00101 -0.00437 0.00150 138 2S 0.00986 0.00816 -0.01119 -0.01101 0.00609 139 18 H 1S 0.00462 0.00309 -0.00533 0.00560 0.00481 140 2S 0.02402 0.00910 -0.02228 0.00152 0.01616 141 19 O 1S 0.00720 -0.02204 -0.00010 -0.00839 -0.00190 142 2S -0.01528 0.04462 0.00142 0.01356 0.00723 143 2PX 0.03138 0.03899 -0.06129 0.00425 0.00347 144 2PY 0.01760 0.12848 -0.02258 0.07207 -0.02405 145 2PZ -0.05474 -0.01853 0.06051 0.04181 -0.03842 146 3S -0.04175 0.08732 -0.00886 0.03795 -0.00346 147 3PX 0.03641 0.03135 -0.05161 -0.00043 0.01115 148 3PY 0.00843 0.08186 -0.00997 0.05021 -0.01958 149 3PZ -0.04924 -0.02233 0.05505 0.03132 -0.03403 150 4XX 0.00422 0.00069 -0.00177 -0.00133 0.00260 151 4YY 0.00110 -0.00732 0.00045 -0.00374 0.00171 152 4ZZ -0.00165 -0.00196 0.00144 -0.00125 -0.00161 153 4XY -0.00029 -0.00006 0.00314 0.00169 -0.00009 154 4XZ 0.00038 0.00026 0.00114 -0.00043 0.00069 155 4YZ -0.00014 -0.00025 0.00006 -0.00031 0.00022 156 20 O 1S -0.02436 0.03492 0.00475 0.01020 0.00952 157 2S 0.05495 -0.08913 -0.01373 -0.02120 -0.02437 158 2PX -0.18093 -0.03540 -0.03146 0.01152 -0.03240 159 2PY 0.07954 0.06759 -0.02144 0.04807 0.00629 160 2PZ -0.08634 -0.08963 -0.07251 0.03328 -0.03092 161 3S 0.05864 -0.13467 -0.02484 -0.01206 -0.02986 162 3PX -0.08461 -0.00258 -0.02166 -0.00067 -0.00691 163 3PY 0.06484 0.05256 -0.01952 0.02862 0.00930 164 3PZ -0.06402 -0.05651 -0.03126 0.02423 -0.02964 165 4XX 0.00497 0.00520 -0.00493 -0.00303 0.00340 166 4YY 0.00434 0.00233 -0.00108 0.00265 0.00113 167 4ZZ -0.00851 0.00370 0.00568 -0.00102 -0.00309 168 4XY -0.00942 -0.00425 -0.00179 -0.00214 -0.00152 169 4XZ 0.00103 0.00578 0.00025 -0.00086 -0.00111 170 4YZ -0.00307 -0.00522 -0.00470 -0.00169 0.00029 171 21 C 1S 0.00088 0.00659 0.00869 0.00707 -0.00110 172 2S 0.00092 -0.00918 -0.01919 -0.01699 0.00906 173 2PX 0.02323 0.04600 0.02153 0.00387 0.00788 174 2PY 0.03727 -0.01697 0.02818 -0.02953 0.02186 175 2PZ -0.00102 0.03497 0.02188 -0.00445 -0.00484 176 3S -0.00081 0.00518 -0.02303 -0.02300 0.01582 177 3PX 0.03445 0.02794 -0.00700 -0.00175 0.01562 178 3PY 0.02777 -0.00490 0.01051 0.00031 0.00461 179 3PZ -0.00634 0.00687 0.01224 0.00257 -0.00742 180 4XX 0.00471 -0.00284 0.00316 0.00097 0.00061 181 4YY -0.00647 -0.00306 -0.00456 0.00140 -0.00241 182 4ZZ 0.00216 0.00512 0.00388 -0.00126 0.00065 183 4XY 0.00227 0.00068 -0.00386 0.00347 -0.00208 184 4XZ 0.00268 0.00163 0.00126 -0.00087 0.00070 185 4YZ -0.00037 0.00114 0.00306 0.00150 -0.00113 186 22 H 1S 0.00591 -0.00401 0.00738 0.00321 0.00178 187 2S -0.02527 -0.02480 0.03243 0.01792 -0.02142 188 23 H 1S 0.01456 0.03113 0.01289 -0.01181 0.00640 189 2S 0.01429 0.02963 0.01984 -0.00734 0.00350 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00066 0.00122 93 4ZZ -0.00051 -0.00036 0.00177 94 4XY -0.00076 0.00008 0.00055 0.00157 95 4XZ 0.00029 -0.00086 0.00049 -0.00038 0.00159 96 4YZ -0.00050 0.00004 0.00000 0.00056 -0.00008 97 10 H 1S -0.00934 -0.00167 0.00676 0.00634 0.00355 98 2S -0.00724 -0.00147 0.00844 0.00604 0.00266 99 11 H 1S 0.00013 0.00115 -0.00051 0.00129 -0.00029 100 2S -0.00085 0.00170 -0.00047 0.00010 0.00036 101 12 H 1S -0.00027 0.00011 -0.00015 0.00109 -0.00041 102 2S 0.00020 0.00003 -0.00073 0.00139 -0.00109 103 13 C 1S -0.00102 0.00005 -0.00016 -0.00019 -0.00002 104 2S 0.00157 -0.00062 -0.00010 0.00037 0.00007 105 2PX 0.00369 -0.00094 -0.00063 0.00065 -0.00012 106 2PY -0.00007 0.00025 0.00044 0.00021 -0.00013 107 2PZ -0.00053 -0.00026 0.00031 0.00053 -0.00085 108 3S 0.00053 0.00010 0.00097 0.00252 -0.00241 109 3PX 0.00120 0.00021 -0.00054 0.00016 -0.00067 110 3PY 0.00009 0.00016 -0.00022 0.00030 -0.00049 111 3PZ -0.00164 -0.00010 0.00151 0.00096 0.00008 112 4XX 0.00008 -0.00005 -0.00012 0.00002 -0.00026 113 4YY -0.00006 0.00005 0.00008 0.00005 0.00009 114 4ZZ -0.00011 0.00000 0.00012 -0.00006 0.00026 115 4XY -0.00012 0.00001 0.00004 -0.00003 0.00001 116 4XZ 0.00013 -0.00004 -0.00001 0.00005 -0.00010 117 4YZ 0.00010 -0.00003 -0.00002 -0.00003 -0.00002 118 14 H 1S 0.00064 -0.00016 0.00013 -0.00028 0.00112 119 2S -0.00125 0.00008 0.00120 -0.00041 0.00224 120 15 H 1S -0.00108 0.00009 -0.00012 -0.00011 -0.00077 121 2S -0.00018 0.00024 -0.00138 -0.00081 -0.00156 122 16 C 1S -0.00012 0.00005 -0.00043 -0.00017 -0.00013 123 2S 0.00019 0.00008 0.00076 0.00072 0.00013 124 2PX 0.00068 -0.00046 0.00081 0.00117 0.00000 125 2PY -0.00028 -0.00026 -0.00015 0.00033 -0.00030 126 2PZ -0.00014 0.00027 0.00080 -0.00008 -0.00001 127 3S -0.00132 -0.00051 0.00260 0.00093 0.00191 128 3PX 0.00064 -0.00060 0.00021 0.00002 0.00029 129 3PY -0.00024 -0.00012 0.00006 0.00104 -0.00101 130 3PZ -0.00021 -0.00002 0.00076 -0.00008 0.00045 131 4XX -0.00006 0.00007 -0.00007 -0.00035 0.00009 132 4YY 0.00003 -0.00001 0.00001 0.00013 -0.00005 133 4ZZ -0.00002 -0.00003 0.00003 0.00023 -0.00006 134 4XY -0.00007 0.00001 0.00004 0.00004 0.00000 135 4XZ 0.00001 -0.00003 0.00007 0.00002 0.00002 136 4YZ -0.00002 0.00003 0.00001 0.00005 0.00000 137 17 H 1S 0.00022 -0.00037 -0.00001 0.00092 -0.00020 138 2S 0.00037 -0.00044 -0.00021 0.00096 -0.00034 139 18 H 1S -0.00021 0.00033 -0.00032 -0.00128 0.00034 140 2S 0.00068 0.00028 -0.00144 -0.00305 0.00062 141 19 O 1S 0.00001 -0.00112 -0.00027 -0.00006 0.00024 142 2S 0.00037 0.00166 0.00067 -0.00010 -0.00049 143 2PX 0.00316 -0.00309 -0.00288 -0.00582 0.00024 144 2PY 0.00010 -0.00537 0.00049 -0.00300 0.00140 145 2PZ -0.00257 -0.00238 0.00310 -0.00420 0.00091 146 3S -0.00164 0.00285 -0.00035 -0.00067 -0.00291 147 3PX 0.00260 -0.00146 -0.00278 -0.00413 0.00006 148 3PY 0.00019 -0.00403 0.00066 -0.00134 0.00124 149 3PZ -0.00153 -0.00135 0.00229 -0.00166 0.00036 150 4XX -0.00003 0.00007 -0.00004 -0.00054 0.00008 151 4YY 0.00023 0.00005 -0.00002 0.00036 0.00014 152 4ZZ 0.00020 -0.00008 0.00005 0.00011 -0.00004 153 4XY -0.00042 0.00039 -0.00016 0.00033 -0.00011 154 4XZ -0.00002 0.00029 -0.00022 0.00000 -0.00009 155 4YZ -0.00011 0.00036 -0.00031 0.00040 -0.00015 156 20 O 1S -0.00322 0.00182 -0.00090 0.00470 -0.00505 157 2S 0.00839 -0.00409 0.00235 -0.01079 0.01161 158 2PX 0.00944 0.00918 -0.01398 0.00448 -0.02005 159 2PY 0.01046 -0.01653 0.00638 0.01261 0.01476 160 2PZ -0.02940 0.00565 0.02477 0.01651 -0.00340 161 3S 0.00468 -0.00024 0.00267 -0.01469 0.00972 162 3PX 0.00783 0.00558 -0.01124 -0.00028 -0.01187 163 3PY 0.00632 -0.01096 0.00436 0.00711 0.01042 164 3PZ -0.02040 0.00316 0.01746 0.01091 -0.00064 165 4XX -0.00032 -0.00004 0.00019 -0.00022 0.00006 166 4YY 0.00061 -0.00085 0.00032 0.00094 0.00074 167 4ZZ 0.00039 0.00003 -0.00048 -0.00014 -0.00023 168 4XY 0.00057 0.00024 -0.00030 0.00006 -0.00079 169 4XZ -0.00006 -0.00022 0.00002 -0.00024 0.00065 170 4YZ -0.00114 0.00030 0.00107 0.00033 -0.00029 171 21 C 1S -0.00090 0.00096 -0.00057 -0.00137 0.00004 172 2S 0.00265 -0.00239 0.00111 0.00301 0.00068 173 2PX -0.00613 0.00375 -0.00264 -0.00532 -0.00384 174 2PY -0.00294 0.00283 -0.00156 -0.00802 0.00057 175 2PZ -0.00296 0.00195 -0.00165 -0.00251 -0.00166 176 3S 0.00059 -0.00173 0.00098 0.00263 -0.00112 177 3PX -0.00036 0.00157 -0.00328 -0.00344 -0.00084 178 3PY 0.00021 -0.00093 0.00015 -0.00334 0.00257 179 3PZ -0.00345 0.00071 0.00177 -0.00021 0.00038 180 4XX -0.00048 -0.00031 0.00078 0.00045 0.00076 181 4YY 0.00034 0.00017 -0.00013 -0.00018 -0.00039 182 4ZZ 0.00021 0.00013 -0.00067 -0.00033 -0.00018 183 4XY 0.00027 -0.00068 0.00053 0.00051 0.00063 184 4XZ 0.00104 -0.00015 -0.00079 -0.00003 0.00020 185 4YZ 0.00104 -0.00032 -0.00065 -0.00033 0.00006 186 22 H 1S -0.00398 -0.00002 0.00291 0.00086 0.00022 187 2S -0.00782 0.00013 0.00705 0.00259 0.00116 188 23 H 1S 0.00094 0.00056 -0.00334 -0.00174 -0.00116 189 2S 0.00366 0.00073 -0.00572 -0.00256 -0.00167 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.01345 0.21512 98 2S 0.01024 0.15897 0.14252 99 11 H 1S -0.00132 -0.00755 -0.00284 0.21689 100 2S -0.00092 -0.00513 0.00157 0.17480 0.16312 101 12 H 1S -0.00054 -0.00200 -0.00474 0.00167 -0.00097 102 2S -0.00106 -0.00900 -0.01453 -0.00097 -0.00327 103 13 C 1S 0.00076 0.00421 0.00015 0.01192 0.01495 104 2S -0.00131 -0.00921 -0.00447 -0.02350 -0.02651 105 2PX -0.00182 -0.01301 0.00105 -0.02590 -0.05280 106 2PY -0.00009 0.00258 -0.00321 0.03151 0.05873 107 2PZ 0.00048 0.00493 -0.01332 -0.02255 -0.04427 108 3S -0.00406 -0.02192 -0.01601 -0.07034 -0.07135 109 3PX -0.00018 -0.00374 0.00226 -0.02243 -0.03188 110 3PY 0.00080 0.00556 -0.00098 0.00898 0.01736 111 3PZ 0.00020 0.01039 0.00217 -0.01991 -0.02753 112 4XX 0.00012 -0.00003 -0.00259 -0.00107 -0.00228 113 4YY -0.00007 0.00008 0.00051 0.00654 0.00714 114 4ZZ -0.00005 0.00030 0.00254 -0.00226 -0.00258 115 4XY 0.00007 0.00049 -0.00004 -0.00353 -0.00143 116 4XZ -0.00011 -0.00093 -0.00077 -0.00070 -0.00284 117 4YZ -0.00001 -0.00025 0.00041 -0.00328 -0.00149 118 14 H 1S -0.00061 -0.00266 0.01601 -0.01313 -0.00817 119 2S 0.00075 0.01259 0.03128 -0.01111 -0.00323 120 15 H 1S 0.00087 0.00330 -0.00996 -0.00866 -0.00363 121 2S 0.00221 0.00436 -0.01571 -0.00561 -0.00187 122 16 C 1S 0.00020 -0.00055 -0.00210 -0.00735 -0.00920 123 2S -0.00039 0.00176 0.00548 0.01455 0.01851 124 2PX -0.00086 0.00018 0.00031 0.00327 0.01493 125 2PY 0.00029 0.00125 0.00297 -0.03619 -0.05934 126 2PZ -0.00017 0.00333 0.01127 0.00280 0.01379 127 3S -0.00113 0.00836 0.02173 0.04866 0.05329 128 3PX -0.00053 -0.00247 -0.00375 -0.00062 0.00390 129 3PY -0.00020 0.00017 0.00075 -0.03681 -0.04916 130 3PZ -0.00033 0.00378 0.00922 0.00266 0.00733 131 4XX 0.00034 0.00117 0.00199 -0.00016 0.00001 132 4YY -0.00013 -0.00054 -0.00065 -0.00012 0.00025 133 4ZZ -0.00018 -0.00040 -0.00129 -0.00079 -0.00199 134 4XY 0.00001 0.00033 -0.00003 0.00162 0.00254 135 4XZ -0.00002 0.00018 0.00048 0.00031 0.00110 136 4YZ -0.00007 -0.00017 0.00043 0.00123 0.00178 137 17 H 1S -0.00054 -0.00222 -0.00824 -0.00710 -0.01833 138 2S -0.00087 -0.00346 -0.01426 -0.01348 -0.02634 139 18 H 1S 0.00108 0.00274 0.00830 -0.00553 -0.01301 140 2S 0.00220 0.00043 0.00474 -0.01238 -0.01781 141 19 O 1S -0.00031 -0.00279 -0.00197 0.00034 0.00124 142 2S 0.00054 0.00880 0.00720 -0.00088 -0.00302 143 2PX -0.00542 -0.02792 -0.05716 0.00065 0.00815 144 2PY -0.00364 -0.02038 -0.04583 0.00349 0.00103 145 2PZ -0.00347 -0.00863 0.00700 0.00569 -0.00002 146 3S 0.00097 0.01003 -0.00120 -0.00296 -0.00582 147 3PX -0.00252 -0.02086 -0.04128 0.00011 0.00565 148 3PY -0.00270 -0.01409 -0.02974 0.00390 0.00233 149 3PZ -0.00313 -0.00676 0.00661 0.00487 -0.00050 150 4XX 0.00008 -0.00019 0.00011 -0.00010 0.00025 151 4YY 0.00034 0.00068 0.00223 0.00003 -0.00002 152 4ZZ -0.00041 -0.00004 -0.00076 0.00005 -0.00007 153 4XY 0.00019 -0.00091 0.00028 0.00015 0.00003 154 4XZ -0.00008 -0.00087 -0.00097 0.00001 -0.00015 155 4YZ 0.00004 -0.00058 -0.00074 0.00004 0.00035 156 20 O 1S 0.00413 0.01282 0.01379 0.00125 -0.00309 157 2S -0.00922 -0.02690 -0.02820 -0.00261 0.00678 158 2PX 0.01220 0.01029 0.00389 0.00526 0.00002 159 2PY 0.00926 0.02050 0.02782 0.00239 -0.01304 160 2PZ 0.00084 0.05198 0.09370 -0.00185 0.00161 161 3S -0.01448 -0.06288 -0.05496 -0.00517 0.01142 162 3PX 0.00699 -0.00199 -0.01334 0.00311 -0.00016 163 3PY 0.00564 0.01345 0.01586 0.00103 -0.00824 164 3PZ -0.00083 0.04014 0.06766 0.00062 0.00427 165 4XX 0.00013 0.00263 0.00065 -0.00048 -0.00078 166 4YY 0.00074 0.00078 0.00208 0.00063 -0.00041 167 4ZZ 0.00017 0.00410 0.00237 0.00014 0.00015 168 4XY 0.00053 0.00297 0.00282 0.00034 0.00006 169 4XZ -0.00001 0.00342 0.00108 -0.00031 0.00008 170 4YZ 0.00010 0.00327 0.00477 -0.00055 -0.00024 171 21 C 1S -0.00181 -0.00639 -0.00664 0.00010 0.00086 172 2S 0.00437 0.01742 0.01862 -0.00066 -0.00313 173 2PX -0.00547 -0.02347 -0.03204 -0.00114 0.00343 174 2PY -0.00723 -0.02367 -0.02340 -0.00163 0.00631 175 2PZ -0.00160 -0.00882 -0.02333 0.00106 0.00331 176 3S 0.00502 0.02692 0.02466 -0.00023 -0.00303 177 3PX -0.00130 -0.01896 -0.02622 -0.00044 0.00209 178 3PY -0.00314 -0.01605 -0.01284 0.00108 0.00436 179 3PZ -0.00124 0.00208 0.00067 -0.00048 0.00068 180 4XX -0.00012 0.00020 0.00292 -0.00008 -0.00033 181 4YY 0.00003 -0.00001 -0.00055 0.00007 0.00029 182 4ZZ -0.00020 -0.00167 -0.00352 0.00010 0.00030 183 4XY 0.00023 0.00039 0.00063 0.00008 -0.00018 184 4XZ 0.00020 -0.00197 -0.00320 0.00028 0.00021 185 4YZ 0.00012 -0.00185 -0.00224 0.00034 -0.00030 186 22 H 1S -0.00136 0.00315 0.01186 -0.00109 -0.00100 187 2S -0.00382 0.00885 0.02651 -0.00069 -0.00061 188 23 H 1S 0.00005 -0.00859 -0.02133 0.00047 0.00154 189 2S -0.00088 -0.01971 -0.03375 0.00051 0.00165 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.17480 0.16312 103 13 C 1S -0.00735 -0.00920 2.05093 104 2S 0.01455 0.01851 -0.05356 0.30675 105 2PX 0.00327 0.01493 0.00216 -0.00247 0.39946 106 2PY 0.03619 0.05934 0.00197 -0.00049 0.00273 107 2PZ 0.00280 0.01379 0.00106 -0.00015 -0.00826 108 3S 0.04866 0.05329 -0.18822 0.28344 0.02739 109 3PX -0.00061 0.00390 -0.00084 -0.00408 0.18488 110 3PY 0.03681 0.04916 -0.00045 -0.00297 0.00883 111 3PZ 0.00266 0.00733 0.00065 -0.00479 0.00274 112 4XX -0.00016 0.00001 -0.01716 -0.00165 -0.01424 113 4YY -0.00012 0.00026 -0.01550 -0.00526 0.00118 114 4ZZ -0.00079 -0.00199 -0.01720 -0.00155 0.00941 115 4XY -0.00162 -0.00254 -0.00095 0.00184 -0.01373 116 4XZ 0.00031 0.00110 0.00087 -0.00221 0.01148 117 4YZ -0.00123 -0.00178 -0.00108 0.00202 0.00121 118 14 H 1S -0.00710 -0.01833 -0.05232 0.10153 0.05699 119 2S -0.01348 -0.02633 -0.00563 0.02059 0.05728 120 15 H 1S -0.00554 -0.01301 -0.05287 0.10266 -0.24469 121 2S -0.01239 -0.01781 -0.00681 0.02188 -0.21797 122 16 C 1S 0.01192 0.01495 0.01005 -0.01959 -0.00333 123 2S -0.02350 -0.02651 -0.01959 0.03093 0.00747 124 2PX -0.02591 -0.05281 -0.00333 0.00747 0.00232 125 2PY -0.03151 -0.05872 0.06220 -0.12851 -0.00261 126 2PZ -0.02255 -0.04427 -0.00195 0.00417 0.00518 127 3S -0.07034 -0.07135 0.00743 0.01044 0.00700 128 3PX -0.02243 -0.03189 -0.00123 0.00546 -0.00955 129 3PY -0.00897 -0.01736 0.01339 -0.04076 0.01498 130 3PZ -0.01991 -0.02752 -0.00141 0.00469 -0.00256 131 4XX -0.00107 -0.00228 0.00213 -0.00499 0.00014 132 4YY 0.00654 0.00714 -0.00691 0.01194 -0.00050 133 4ZZ -0.00226 -0.00258 0.00191 -0.00471 -0.00084 134 4XY 0.00353 0.00143 -0.00027 0.00034 -0.01106 135 4XZ -0.00070 -0.00284 -0.00003 0.00021 -0.00040 136 4YZ 0.00328 0.00149 -0.00016 0.00014 0.00058 137 17 H 1S -0.01313 -0.00818 0.00750 -0.01927 -0.00768 138 2S -0.01111 -0.00323 0.00827 -0.01896 -0.02007 139 18 H 1S -0.00866 -0.00363 0.00849 -0.02092 0.02233 140 2S -0.00561 -0.00187 0.01082 -0.02314 0.03249 141 19 O 1S 0.00125 -0.00309 0.00015 0.00042 0.00037 142 2S -0.00261 0.00678 -0.00020 -0.00070 -0.00066 143 2PX 0.00526 0.00002 0.00393 -0.00729 -0.00858 144 2PY -0.00239 0.01305 0.00083 0.00074 -0.00008 145 2PZ -0.00185 0.00161 -0.00361 0.00759 0.00807 146 3S -0.00517 0.01142 -0.00062 -0.00499 -0.00697 147 3PX 0.00311 -0.00016 0.00366 -0.00588 -0.00780 148 3PY -0.00103 0.00824 0.00033 0.00159 0.00074 149 3PZ 0.00062 0.00427 -0.00369 0.00831 0.00906 150 4XX -0.00048 -0.00078 0.00027 -0.00037 -0.00026 151 4YY 0.00063 -0.00041 0.00008 0.00010 0.00004 152 4ZZ 0.00014 0.00015 -0.00004 0.00041 0.00041 153 4XY -0.00034 -0.00006 -0.00015 0.00024 0.00029 154 4XZ -0.00032 0.00008 -0.00001 -0.00003 0.00002 155 4YZ 0.00055 0.00024 0.00000 -0.00006 0.00011 156 20 O 1S 0.00034 0.00124 0.00044 -0.00157 -0.00371 157 2S -0.00088 -0.00302 -0.00137 0.00300 0.00679 158 2PX 0.00065 0.00815 0.00296 -0.01008 -0.01532 159 2PY -0.00349 -0.00103 0.00165 0.00188 -0.00018 160 2PZ 0.00569 -0.00002 0.00003 -0.00152 0.00341 161 3S -0.00296 -0.00582 -0.00055 0.01055 0.02855 162 3PX 0.00011 0.00565 0.00206 -0.00959 -0.01531 163 3PY -0.00390 -0.00233 0.00172 0.00105 0.00127 164 3PZ 0.00487 -0.00050 -0.00059 -0.00081 0.00060 165 4XX -0.00010 0.00025 0.00012 -0.00090 -0.00191 166 4YY 0.00003 -0.00002 -0.00010 -0.00042 -0.00058 167 4ZZ 0.00005 -0.00007 -0.00034 -0.00011 -0.00008 168 4XY -0.00015 -0.00003 0.00009 -0.00065 -0.00087 169 4XZ 0.00001 -0.00015 0.00013 0.00010 0.00037 170 4YZ -0.00004 -0.00035 0.00005 -0.00045 -0.00045 171 21 C 1S 0.00010 0.00086 -0.00054 0.00085 0.00145 172 2S -0.00066 -0.00313 0.00146 -0.00316 -0.00494 173 2PX -0.00114 0.00343 -0.00150 0.00258 0.00379 174 2PY 0.00164 -0.00631 -0.00098 0.00132 0.00601 175 2PZ 0.00106 0.00331 -0.00051 0.00143 0.00241 176 3S -0.00023 -0.00303 0.00214 -0.00368 -0.00726 177 3PX -0.00044 0.00209 0.00085 -0.00243 -0.00254 178 3PY -0.00108 -0.00436 -0.00014 0.00061 0.00593 179 3PZ -0.00048 0.00068 -0.00081 0.00134 0.00148 180 4XX -0.00008 -0.00033 -0.00030 0.00069 0.00092 181 4YY 0.00007 0.00029 0.00022 -0.00059 -0.00082 182 4ZZ 0.00010 0.00030 -0.00011 0.00020 0.00015 183 4XY -0.00008 0.00018 0.00013 0.00007 0.00021 184 4XZ 0.00028 0.00021 0.00006 -0.00001 -0.00004 185 4YZ -0.00034 0.00030 -0.00009 0.00026 -0.00002 186 22 H 1S -0.00109 -0.00100 -0.00114 0.00218 0.00313 187 2S -0.00069 -0.00061 -0.00344 0.00717 0.01062 188 23 H 1S 0.00047 0.00154 0.00011 0.00010 -0.00003 189 2S 0.00051 0.00165 -0.00052 0.00168 0.00245 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00398 0.40015 108 3S 0.00449 0.02951 0.31661 109 3PX 0.00135 0.00023 0.01343 0.08894 110 3PY 0.17478 0.00087 0.00454 0.00399 0.08740 111 3PZ 0.00166 0.17903 0.01442 0.00470 0.00054 112 4XX -0.00838 0.01103 0.00061 -0.00655 -0.00340 113 4YY 0.01525 0.00028 -0.00513 0.00060 0.00600 114 4ZZ -0.01006 -0.01441 -0.00144 0.00411 -0.00421 115 4XY -0.00047 0.00100 0.00145 -0.00648 -0.00089 116 4XZ 0.00052 0.00893 -0.00055 0.00512 0.00077 117 4YZ -0.00053 -0.01458 0.00172 0.00046 -0.00034 118 14 H 1S -0.09044 -0.24609 0.07881 0.02311 -0.04111 119 2S -0.07745 -0.22660 -0.00345 0.02449 -0.03434 120 15 H 1S -0.08047 0.06952 0.08698 -0.11388 -0.04155 121 2S -0.06586 0.06411 0.00977 -0.09998 -0.03170 122 16 C 1S -0.06220 -0.00195 0.00743 -0.00123 -0.01339 123 2S 0.12851 0.00418 0.01043 0.00547 0.04076 124 2PX 0.00259 0.00518 0.00699 -0.00955 -0.01499 125 2PY -0.31517 0.00034 -0.12405 0.00029 -0.14739 126 2PZ -0.00035 0.00448 0.00172 0.00000 -0.00994 127 3S 0.12405 0.00173 -0.02347 0.00318 0.02728 128 3PX -0.00030 -0.00001 0.00318 -0.00936 -0.00758 129 3PY -0.14739 0.00993 -0.02728 0.00757 -0.06679 130 3PZ -0.00428 -0.00656 0.00286 -0.00269 -0.00691 131 4XX -0.00739 -0.00084 -0.00733 0.00053 -0.00364 132 4YY 0.00832 -0.00006 0.01334 -0.00060 0.00464 133 4ZZ -0.00779 -0.00005 -0.00345 -0.00042 -0.00364 134 4XY 0.00012 0.00061 0.00013 -0.00558 -0.00026 135 4XZ -0.00087 -0.00033 -0.00019 -0.00055 -0.00122 136 4YZ -0.00013 -0.01102 0.00030 0.00002 0.00018 137 17 H 1S -0.02963 0.02138 -0.02029 -0.00205 -0.01691 138 2S -0.05420 0.03577 -0.01040 -0.00787 -0.02234 139 18 H 1S -0.02680 -0.00813 -0.03329 0.01771 -0.01206 140 2S -0.05106 -0.01879 -0.03855 0.02212 -0.01847 141 19 O 1S -0.00041 -0.00059 -0.00489 -0.00123 -0.00170 142 2S 0.00025 0.00108 0.01225 0.00373 0.00436 143 2PX -0.00459 -0.00520 -0.03590 -0.00294 -0.00522 144 2PY -0.00242 -0.00214 -0.01185 -0.00707 -0.00814 145 2PZ 0.00167 0.00525 0.03073 -0.00085 -0.00402 146 3S 0.00506 0.00339 0.01358 0.00142 0.00753 147 3PX -0.00547 -0.00518 -0.02873 -0.00212 -0.00357 148 3PY -0.00191 -0.00125 -0.00689 -0.00480 -0.00664 149 3PZ 0.00125 0.00448 0.03048 0.00030 -0.00307 150 4XX -0.00051 -0.00048 -0.00159 0.00004 -0.00025 151 4YY -0.00005 -0.00014 0.00021 0.00025 0.00046 152 4ZZ -0.00037 0.00005 0.00074 -0.00005 -0.00043 153 4XY 0.00001 0.00011 0.00152 0.00009 0.00002 154 4XZ 0.00013 -0.00009 0.00053 0.00008 0.00030 155 4YZ 0.00004 -0.00009 -0.00006 0.00024 0.00008 156 20 O 1S 0.00109 0.00111 -0.00155 -0.00042 0.00367 157 2S -0.00234 -0.00124 -0.00300 -0.00192 -0.00816 158 2PX 0.00093 0.00048 -0.01343 0.00447 0.01166 159 2PY 0.00206 -0.00205 -0.03549 -0.01304 0.00111 160 2PZ 0.00211 0.00841 0.03274 0.00614 -0.00409 161 3S -0.00687 -0.01185 0.01108 0.01173 -0.01352 162 3PX -0.00032 0.00167 -0.01575 -0.00004 0.00815 163 3PY 0.00053 -0.00237 -0.02545 -0.00761 0.00040 164 3PZ 0.00217 0.00828 0.02359 0.00190 -0.00476 165 4XX 0.00015 0.00081 -0.00072 -0.00083 0.00053 166 4YY 0.00020 0.00036 -0.00274 -0.00091 0.00032 167 4ZZ -0.00015 0.00070 -0.00033 -0.00005 -0.00009 168 4XY 0.00031 0.00007 -0.00087 0.00015 0.00069 169 4XZ -0.00003 -0.00006 -0.00093 -0.00011 -0.00013 170 4YZ 0.00006 0.00042 0.00078 0.00027 0.00010 171 21 C 1S -0.00079 0.00008 0.00408 0.00122 -0.00091 172 2S 0.00162 -0.00042 -0.01164 -0.00217 0.00357 173 2PX -0.00213 -0.00053 0.01697 0.00153 -0.00550 174 2PY -0.00249 -0.00262 0.00749 0.00584 -0.00294 175 2PZ -0.00040 -0.00197 0.00015 0.00061 -0.00067 176 3S 0.00447 -0.00090 -0.01288 -0.00265 0.00542 177 3PX -0.00088 -0.00502 -0.00459 -0.00042 0.00044 178 3PY -0.00186 -0.00317 -0.00563 0.00172 -0.00378 179 3PZ -0.00003 0.00104 0.00580 -0.00013 -0.00114 180 4XX 0.00011 0.00026 0.00219 -0.00009 -0.00032 181 4YY -0.00006 -0.00003 -0.00107 0.00010 0.00016 182 4ZZ -0.00007 -0.00029 -0.00025 -0.00010 -0.00011 183 4XY -0.00007 -0.00022 -0.00194 -0.00061 -0.00048 184 4XZ 0.00004 -0.00048 -0.00198 -0.00010 0.00035 185 4YZ 0.00008 -0.00009 -0.00025 -0.00042 0.00011 186 22 H 1S 0.00017 0.00208 0.01395 0.00033 -0.00268 187 2S -0.00033 0.00672 0.03204 0.00213 -0.00669 188 23 H 1S -0.00019 -0.00255 -0.00593 -0.00051 0.00054 189 2S -0.00261 -0.00161 -0.00471 0.00073 -0.00161 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00441 0.00161 113 4YY 0.00025 -0.00038 0.00123 114 4ZZ -0.00604 -0.00066 -0.00029 0.00156 115 4XY 0.00022 0.00053 -0.00020 -0.00031 0.00089 116 4XZ 0.00403 -0.00012 0.00003 0.00001 -0.00040 117 4YZ -0.00671 -0.00036 -0.00016 0.00052 0.00001 118 14 H 1S -0.11026 -0.00782 -0.00511 0.01314 -0.00170 119 2S -0.09887 -0.00873 -0.00338 0.01364 -0.00232 120 15 H 1S 0.02494 0.01312 -0.00578 -0.00705 0.00990 121 2S 0.02282 0.01314 -0.00444 -0.00742 0.00889 122 16 C 1S -0.00141 0.00213 -0.00691 0.00191 0.00027 123 2S 0.00469 -0.00499 0.01194 -0.00471 -0.00034 124 2PX -0.00256 0.00014 -0.00050 -0.00084 0.01106 125 2PY 0.00427 0.00739 -0.00832 0.00779 0.00012 126 2PZ -0.00656 -0.00084 -0.00006 -0.00005 -0.00061 127 3S 0.00286 -0.00733 0.01334 -0.00345 -0.00013 128 3PX -0.00269 0.00053 -0.00060 -0.00042 0.00558 129 3PY 0.00691 0.00364 -0.00464 0.00364 -0.00026 130 3PZ -0.00628 -0.00072 -0.00028 0.00062 0.00008 131 4XX -0.00072 0.00003 -0.00009 0.00031 -0.00041 132 4YY -0.00028 -0.00009 -0.00007 -0.00023 0.00008 133 4ZZ 0.00062 0.00031 -0.00023 0.00014 0.00029 134 4XY -0.00008 0.00041 -0.00008 -0.00029 0.00073 135 4XZ -0.00054 -0.00002 -0.00008 0.00004 0.00033 136 4YZ -0.00516 -0.00030 -0.00007 0.00041 -0.00011 137 17 H 1S 0.01669 0.00168 0.00191 -0.00098 0.00208 138 2S 0.02286 0.00396 -0.00144 -0.00103 0.00259 139 18 H 1S -0.00087 -0.00159 0.00270 0.00160 -0.00756 140 2S -0.00801 -0.00111 -0.00044 0.00324 -0.00705 141 19 O 1S -0.00039 -0.00012 0.00003 0.00011 -0.00017 142 2S 0.00091 0.00034 -0.00012 -0.00034 0.00034 143 2PX -0.00687 0.00105 -0.00047 -0.00047 -0.00025 144 2PY -0.00425 -0.00003 0.00019 0.00049 -0.00005 145 2PZ 0.00183 -0.00118 0.00025 0.00073 -0.00016 146 3S 0.00147 0.00070 -0.00016 -0.00058 0.00126 147 3PX -0.00616 0.00108 -0.00051 -0.00048 -0.00023 148 3PY -0.00281 -0.00013 0.00027 0.00030 -0.00013 149 3PZ 0.00229 -0.00099 0.00025 0.00052 -0.00030 150 4XX -0.00035 0.00000 -0.00003 0.00005 -0.00004 151 4YY 0.00005 0.00003 -0.00003 -0.00003 -0.00002 152 4ZZ 0.00006 0.00003 0.00000 -0.00004 -0.00003 153 4XY 0.00013 -0.00007 0.00004 0.00004 0.00002 154 4XZ -0.00008 0.00001 -0.00001 -0.00001 0.00001 155 4YZ 0.00010 -0.00005 0.00003 0.00001 0.00001 156 20 O 1S -0.00071 0.00051 -0.00008 -0.00048 0.00014 157 2S 0.00097 -0.00101 0.00029 0.00113 -0.00024 158 2PX -0.01571 0.00386 -0.00161 -0.00363 0.00018 159 2PY -0.00289 0.00036 0.00047 0.00057 -0.00002 160 2PZ 0.03341 -0.00241 0.00108 0.00235 0.00008 161 3S -0.00007 -0.00312 0.00022 0.00269 -0.00112 162 3PX -0.01213 0.00320 -0.00123 -0.00273 0.00027 163 3PY -0.00169 0.00004 0.00027 0.00060 -0.00008 164 3PZ 0.02471 -0.00227 0.00116 0.00196 0.00018 165 4XX 0.00058 0.00032 -0.00008 -0.00019 0.00006 166 4YY -0.00001 0.00003 0.00004 0.00003 0.00001 167 4ZZ -0.00031 -0.00004 0.00002 -0.00001 0.00001 168 4XY -0.00047 0.00017 -0.00006 -0.00016 0.00001 169 4XZ 0.00010 -0.00010 0.00002 0.00010 -0.00001 170 4YZ 0.00133 0.00000 -0.00001 0.00003 0.00002 171 21 C 1S 0.00031 -0.00031 0.00000 0.00011 0.00001 172 2S -0.00058 0.00073 -0.00023 -0.00036 0.00000 173 2PX 0.00191 -0.00097 0.00021 0.00065 0.00000 174 2PY -0.00001 -0.00137 0.00013 0.00087 -0.00032 175 2PZ -0.00484 -0.00043 0.00010 0.00016 -0.00004 176 3S -0.00071 0.00106 -0.00024 -0.00076 -0.00002 177 3PX -0.00325 -0.00011 -0.00020 0.00032 0.00003 178 3PY -0.00148 -0.00128 0.00032 0.00110 -0.00037 179 3PZ 0.00192 -0.00064 0.00019 0.00051 0.00001 180 4XX 0.00111 -0.00020 0.00009 0.00017 0.00000 181 4YY -0.00035 0.00015 -0.00006 -0.00011 0.00001 182 4ZZ -0.00077 -0.00003 0.00001 -0.00001 -0.00001 183 4XY 0.00010 -0.00004 0.00004 0.00009 -0.00002 184 4XZ -0.00125 0.00006 -0.00001 -0.00008 -0.00001 185 4YZ -0.00107 0.00010 -0.00003 -0.00009 0.00000 186 22 H 1S 0.00684 -0.00083 0.00030 0.00070 0.00000 187 2S 0.01307 -0.00196 0.00080 0.00139 -0.00004 188 23 H 1S -0.00587 0.00010 -0.00005 -0.00019 -0.00003 189 2S -0.00809 0.00038 -0.00008 -0.00058 -0.00004 116 117 118 119 120 116 4XZ 0.00065 117 4YZ -0.00032 0.00095 118 14 H 1S -0.00470 0.01047 0.21677 119 2S -0.00364 0.00946 0.17930 0.17241 120 15 H 1S -0.00626 -0.00220 -0.02461 -0.05553 0.21519 121 2S -0.00503 -0.00252 -0.05111 -0.06291 0.17214 122 16 C 1S -0.00003 0.00016 0.00750 0.00827 0.00849 123 2S 0.00021 -0.00014 -0.01927 -0.01896 -0.02092 124 2PX -0.00040 -0.00058 -0.00768 -0.02007 0.02233 125 2PY 0.00087 -0.00013 0.02963 0.05420 0.02680 126 2PZ -0.00033 0.01102 0.02138 0.03578 -0.00813 127 3S -0.00019 -0.00030 -0.02029 -0.01039 -0.03330 128 3PX -0.00054 -0.00002 -0.00205 -0.00787 0.01771 129 3PY 0.00122 0.00018 0.01691 0.02234 0.01206 130 3PZ -0.00054 0.00516 0.01669 0.02286 -0.00087 131 4XX -0.00002 0.00030 0.00168 0.00396 -0.00159 132 4YY -0.00008 0.00007 0.00191 -0.00144 0.00270 133 4ZZ 0.00004 -0.00041 -0.00097 -0.00103 0.00160 134 4XY -0.00033 -0.00011 -0.00208 -0.00259 0.00756 135 4XZ -0.00005 0.00025 0.00076 0.00070 0.00077 136 4YZ -0.00025 0.00079 0.00760 0.00746 -0.00233 137 17 H 1S 0.00076 -0.00760 -0.02802 -0.03300 0.01641 138 2S 0.00070 -0.00746 -0.03300 -0.03951 0.03288 139 18 H 1S 0.00077 0.00233 0.01642 0.03289 -0.03097 140 2S 0.00066 0.00265 0.02854 0.04384 -0.03287 141 19 O 1S -0.00006 0.00003 0.00093 0.00141 -0.00084 142 2S 0.00013 0.00002 -0.00183 -0.00309 0.00221 143 2PX -0.00064 0.00013 -0.00017 0.00322 0.00346 144 2PY -0.00020 -0.00009 0.00170 0.00048 -0.00090 145 2PZ 0.00038 -0.00034 0.00091 -0.00475 -0.00468 146 3S 0.00016 -0.00041 -0.00731 -0.00846 0.00626 147 3PX -0.00058 0.00025 0.00048 0.00270 0.00396 148 3PY -0.00013 -0.00005 0.00153 0.00017 -0.00110 149 3PZ 0.00046 -0.00017 0.00141 -0.00447 -0.00449 150 4XX -0.00004 0.00003 0.00042 0.00082 -0.00013 151 4YY -0.00001 0.00003 0.00010 0.00013 0.00009 152 4ZZ 0.00002 0.00004 0.00013 -0.00029 0.00004 153 4XY 0.00002 -0.00001 0.00007 -0.00013 -0.00016 154 4XZ 0.00001 0.00001 -0.00006 -0.00020 0.00004 155 4YZ 0.00001 -0.00001 0.00006 0.00020 -0.00015 156 20 O 1S -0.00004 0.00009 -0.00258 -0.00236 0.00282 157 2S -0.00001 -0.00023 0.00478 0.00441 -0.00546 158 2PX -0.00019 0.00050 -0.01275 -0.02355 0.01672 159 2PY -0.00045 0.00027 0.00189 0.00792 -0.00082 160 2PZ 0.00013 -0.00117 0.00315 0.02459 -0.00972 161 3S 0.00008 -0.00005 0.01925 0.01852 -0.02004 162 3PX -0.00015 0.00031 -0.01151 -0.01922 0.01460 163 3PY -0.00037 0.00016 0.00251 0.00760 -0.00185 164 3PZ 0.00011 -0.00101 0.00139 0.01707 -0.00719 165 4XX -0.00002 -0.00002 -0.00134 -0.00120 0.00151 166 4YY -0.00002 -0.00002 -0.00040 0.00027 0.00015 167 4ZZ 0.00003 -0.00001 -0.00038 -0.00064 0.00007 168 4XY -0.00001 0.00002 -0.00065 -0.00086 0.00072 169 4XZ -0.00002 -0.00002 0.00033 0.00069 -0.00045 170 4YZ 0.00000 -0.00003 -0.00017 0.00077 0.00006 171 21 C 1S 0.00012 0.00000 0.00065 0.00001 -0.00085 172 2S -0.00023 0.00009 -0.00191 0.00066 0.00272 173 2PX 0.00023 -0.00020 0.00270 0.00041 -0.00322 174 2PY 0.00014 0.00001 0.00507 0.00585 -0.00622 175 2PZ 0.00011 0.00009 0.00138 -0.00251 -0.00156 176 3S -0.00033 0.00014 -0.00318 -0.00051 0.00386 177 3PX -0.00014 -0.00003 0.00186 0.00212 0.00003 178 3PY 0.00001 0.00000 0.00537 0.00796 -0.00695 179 3PZ 0.00010 -0.00010 0.00104 0.00150 -0.00187 180 4XX 0.00003 -0.00004 0.00052 0.00096 -0.00081 181 4YY -0.00003 0.00001 -0.00043 -0.00048 0.00063 182 4ZZ 0.00002 0.00002 0.00012 -0.00048 -0.00004 183 4XY -0.00003 -0.00001 0.00038 0.00090 -0.00036 184 4XZ -0.00001 0.00004 -0.00003 -0.00060 0.00022 185 4YZ 0.00001 0.00003 -0.00021 -0.00118 0.00038 186 22 H 1S 0.00015 -0.00026 0.00165 0.00413 -0.00321 187 2S 0.00051 -0.00047 0.00327 0.00566 -0.00781 188 23 H 1S 0.00000 0.00018 0.00038 -0.00304 0.00041 189 2S 0.00012 0.00031 0.00003 -0.00685 0.00113 121 122 123 124 125 121 2S 0.15965 122 16 C 1S 0.01082 2.05093 123 2S -0.02314 -0.05356 0.30675 124 2PX 0.03250 0.00216 -0.00247 0.39946 125 2PY 0.05106 -0.00197 0.00049 -0.00273 0.38112 126 2PZ -0.01878 0.00106 -0.00015 -0.00826 -0.00398 127 3S -0.03856 -0.18822 0.28344 0.02739 -0.00449 128 3PX 0.02211 -0.00084 -0.00408 0.18488 -0.00135 129 3PY 0.01847 0.00045 0.00297 -0.00883 0.17478 130 3PZ -0.00802 0.00065 -0.00479 0.00273 -0.00166 131 4XX -0.00110 -0.01716 -0.00165 -0.01424 0.00838 132 4YY -0.00044 -0.01550 -0.00526 0.00118 -0.01525 133 4ZZ 0.00324 -0.01720 -0.00155 0.00941 0.01006 134 4XY 0.00705 0.00095 -0.00184 0.01373 -0.00048 135 4XZ 0.00066 0.00087 -0.00221 0.01148 -0.00052 136 4YZ -0.00265 0.00108 -0.00202 -0.00121 -0.00053 137 17 H 1S 0.02854 -0.05232 0.10153 0.05697 0.09045 138 2S 0.04383 -0.00563 0.02059 0.05727 0.07746 139 18 H 1S -0.03287 -0.05287 0.10266 -0.24468 0.08049 140 2S -0.03048 -0.00681 0.02188 -0.21796 0.06587 141 19 O 1S -0.00168 0.00044 -0.00157 -0.00371 -0.00109 142 2S 0.00459 -0.00137 0.00300 0.00679 0.00234 143 2PX 0.01451 0.00296 -0.01008 -0.01532 -0.00093 144 2PY -0.00447 -0.00165 -0.00188 0.00018 0.00206 145 2PZ -0.02098 0.00003 -0.00152 0.00341 -0.00211 146 3S 0.01140 -0.00055 0.01055 0.02855 0.00687 147 3PX 0.01388 0.00206 -0.00959 -0.01531 0.00032 148 3PY -0.00490 -0.00172 -0.00105 -0.00127 0.00054 149 3PZ -0.01877 -0.00059 -0.00081 0.00060 -0.00217 150 4XX 0.00012 0.00012 -0.00090 -0.00191 -0.00015 151 4YY 0.00034 -0.00010 -0.00042 -0.00058 -0.00020 152 4ZZ -0.00022 -0.00034 -0.00011 -0.00008 0.00015 153 4XY -0.00071 -0.00009 0.00065 0.00087 0.00031 154 4XZ 0.00016 0.00013 0.00010 0.00037 0.00003 155 4YZ 0.00001 -0.00005 0.00045 0.00045 0.00006 156 20 O 1S 0.00487 0.00015 0.00042 0.00037 0.00041 157 2S -0.01002 -0.00021 -0.00070 -0.00066 -0.00025 158 2PX 0.04162 0.00393 -0.00729 -0.00858 0.00459 159 2PY -0.00279 -0.00083 -0.00074 0.00008 -0.00242 160 2PZ -0.02838 -0.00361 0.00759 0.00808 -0.00167 161 3S -0.02790 -0.00062 -0.00499 -0.00697 -0.00506 162 3PX 0.03392 0.00366 -0.00588 -0.00780 0.00547 163 3PY -0.00266 -0.00033 -0.00159 -0.00074 -0.00191 164 3PZ -0.02417 -0.00369 0.00831 0.00906 -0.00125 165 4XX 0.00237 0.00027 -0.00037 -0.00026 0.00051 166 4YY 0.00023 0.00008 0.00010 0.00004 0.00005 167 4ZZ -0.00001 -0.00004 0.00041 0.00041 0.00037 168 4XY 0.00189 0.00015 -0.00024 -0.00029 0.00001 169 4XZ -0.00068 -0.00001 -0.00003 0.00002 -0.00013 170 4YZ -0.00009 0.00000 0.00006 -0.00011 0.00004 171 21 C 1S -0.00217 -0.00054 0.00085 0.00145 0.00079 172 2S 0.00712 0.00146 -0.00316 -0.00494 -0.00162 173 2PX -0.00980 -0.00150 0.00258 0.00379 0.00213 174 2PY -0.00907 0.00098 -0.00132 -0.00601 -0.00249 175 2PZ -0.00118 -0.00051 0.00143 0.00241 0.00040 176 3S 0.00946 0.00214 -0.00368 -0.00726 -0.00447 177 3PX 0.00267 0.00085 -0.00243 -0.00254 0.00088 178 3PY -0.01008 0.00014 -0.00061 -0.00593 -0.00186 179 3PZ -0.00586 -0.00081 0.00134 0.00148 0.00003 180 4XX -0.00244 -0.00030 0.00069 0.00092 -0.00011 181 4YY 0.00159 0.00022 -0.00059 -0.00083 0.00006 182 4ZZ 0.00007 -0.00011 0.00020 0.00015 0.00007 183 4XY -0.00069 -0.00013 -0.00007 -0.00021 -0.00007 184 4XZ 0.00119 0.00006 -0.00001 -0.00004 -0.00004 185 4YZ 0.00057 0.00009 -0.00026 0.00002 0.00008 186 22 H 1S -0.01108 -0.00114 0.00218 0.00313 -0.00017 187 2S -0.02543 -0.00345 0.00717 0.01062 0.00033 188 23 H 1S 0.00365 0.00011 0.00010 -0.00003 0.00019 189 2S 0.00550 -0.00052 0.00168 0.00245 0.00261 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.02951 0.31662 128 3PX 0.00023 0.01343 0.08895 129 3PY -0.00087 -0.00454 -0.00399 0.08740 130 3PZ 0.17903 0.01442 0.00470 -0.00054 0.08364 131 4XX 0.01103 0.00061 -0.00655 0.00340 0.00441 132 4YY 0.00028 -0.00513 0.00060 -0.00599 0.00025 133 4ZZ -0.01441 -0.00144 0.00411 0.00421 -0.00604 134 4XY -0.00100 -0.00145 0.00648 -0.00089 -0.00022 135 4XZ 0.00893 -0.00055 0.00512 -0.00077 0.00403 136 4YZ 0.01458 -0.00172 -0.00046 -0.00034 0.00671 137 17 H 1S -0.24609 0.07881 0.02310 0.04112 -0.11026 138 2S -0.22660 -0.00345 0.02448 0.03435 -0.09887 139 18 H 1S 0.06954 0.08698 -0.11387 0.04155 0.02495 140 2S 0.06413 0.00976 -0.09997 0.03170 0.02282 141 19 O 1S 0.00111 -0.00155 -0.00042 -0.00367 -0.00071 142 2S -0.00124 -0.00300 -0.00191 0.00816 0.00097 143 2PX 0.00048 -0.01344 0.00446 -0.01166 -0.01572 144 2PY 0.00205 0.03549 0.01304 0.00111 0.00289 145 2PZ 0.00841 0.03277 0.00616 0.00409 0.03342 146 3S -0.01185 0.01109 0.01174 0.01352 -0.00007 147 3PX 0.00167 -0.01576 -0.00004 -0.00814 -0.01214 148 3PY 0.00238 0.02545 0.00761 0.00040 0.00169 149 3PZ 0.00828 0.02361 0.00191 0.00476 0.02472 150 4XX 0.00081 -0.00072 -0.00083 -0.00053 0.00058 151 4YY 0.00036 -0.00274 -0.00091 -0.00032 -0.00001 152 4ZZ 0.00070 -0.00033 -0.00005 0.00009 -0.00031 153 4XY -0.00007 0.00088 -0.00015 0.00069 0.00047 154 4XZ -0.00006 -0.00093 -0.00011 0.00013 0.00010 155 4YZ -0.00042 -0.00078 -0.00027 0.00010 -0.00133 156 20 O 1S -0.00059 -0.00489 -0.00124 0.00170 -0.00039 157 2S 0.00108 0.01225 0.00373 -0.00436 0.00091 158 2PX -0.00520 -0.03591 -0.00295 0.00522 -0.00687 159 2PY 0.00214 0.01185 0.00707 -0.00814 0.00425 160 2PZ 0.00525 0.03075 -0.00084 0.00402 0.00184 161 3S 0.00339 0.01358 0.00142 -0.00753 0.00147 162 3PX -0.00518 -0.02874 -0.00212 0.00357 -0.00617 163 3PY 0.00125 0.00689 0.00480 -0.00664 0.00280 164 3PZ 0.00448 0.03049 0.00031 0.00307 0.00230 165 4XX -0.00048 -0.00159 0.00004 0.00025 -0.00035 166 4YY -0.00014 0.00021 0.00025 -0.00046 0.00005 167 4ZZ 0.00005 0.00074 -0.00005 0.00043 0.00006 168 4XY -0.00011 -0.00152 -0.00010 0.00002 -0.00013 169 4XZ -0.00009 0.00053 0.00008 -0.00030 -0.00008 170 4YZ 0.00009 0.00006 -0.00024 0.00008 -0.00010 171 21 C 1S 0.00008 0.00408 0.00122 0.00091 0.00031 172 2S -0.00042 -0.01164 -0.00217 -0.00357 -0.00058 173 2PX -0.00053 0.01698 0.00153 0.00550 0.00192 174 2PY 0.00262 -0.00750 -0.00584 -0.00294 0.00001 175 2PZ -0.00197 0.00015 0.00061 0.00067 -0.00484 176 3S -0.00090 -0.01289 -0.00265 -0.00542 -0.00071 177 3PX -0.00502 -0.00460 -0.00042 -0.00044 -0.00326 178 3PY 0.00317 0.00563 -0.00172 -0.00378 0.00148 179 3PZ 0.00104 0.00581 -0.00013 0.00114 0.00192 180 4XX 0.00026 0.00219 -0.00008 0.00032 0.00111 181 4YY -0.00003 -0.00108 0.00010 -0.00016 -0.00035 182 4ZZ -0.00029 -0.00025 -0.00010 0.00011 -0.00077 183 4XY 0.00022 0.00194 0.00061 -0.00048 -0.00010 184 4XZ -0.00048 -0.00198 -0.00010 -0.00035 -0.00125 185 4YZ 0.00009 0.00025 0.00042 0.00011 0.00107 186 22 H 1S 0.00208 0.01396 0.00034 0.00268 0.00684 187 2S 0.00672 0.03205 0.00214 0.00669 0.01308 188 23 H 1S -0.00255 -0.00594 -0.00051 -0.00054 -0.00587 189 2S -0.00161 -0.00471 0.00073 0.00161 -0.00809 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00038 0.00123 133 4ZZ -0.00066 -0.00029 0.00156 134 4XY -0.00053 0.00020 0.00031 0.00089 135 4XZ -0.00012 0.00003 0.00001 0.00040 0.00065 136 4YZ 0.00036 0.00016 -0.00052 0.00001 0.00032 137 17 H 1S -0.00783 -0.00511 0.01314 0.00170 -0.00470 138 2S -0.00873 -0.00337 0.01364 0.00232 -0.00364 139 18 H 1S 0.01312 -0.00578 -0.00705 -0.00990 -0.00626 140 2S 0.01314 -0.00444 -0.00741 -0.00889 -0.00503 141 19 O 1S 0.00051 -0.00008 -0.00048 -0.00014 -0.00004 142 2S -0.00101 0.00029 0.00113 0.00024 -0.00001 143 2PX 0.00387 -0.00161 -0.00363 -0.00018 -0.00019 144 2PY -0.00036 -0.00047 -0.00057 -0.00002 0.00045 145 2PZ -0.00241 0.00108 0.00235 -0.00008 0.00013 146 3S -0.00312 0.00022 0.00269 0.00112 0.00009 147 3PX 0.00320 -0.00123 -0.00273 -0.00027 -0.00016 148 3PY -0.00004 -0.00027 -0.00060 -0.00008 0.00037 149 3PZ -0.00227 0.00116 0.00196 -0.00018 0.00011 150 4XX 0.00032 -0.00008 -0.00019 -0.00006 -0.00002 151 4YY 0.00003 0.00004 0.00003 -0.00001 -0.00002 152 4ZZ -0.00004 0.00002 -0.00001 -0.00001 0.00003 153 4XY -0.00017 0.00006 0.00016 0.00001 0.00001 154 4XZ -0.00010 0.00002 0.00010 0.00001 -0.00002 155 4YZ 0.00000 0.00001 -0.00003 0.00002 0.00000 156 20 O 1S -0.00012 0.00003 0.00011 0.00017 -0.00006 157 2S 0.00034 -0.00012 -0.00034 -0.00034 0.00013 158 2PX 0.00105 -0.00047 -0.00047 0.00025 -0.00064 159 2PY 0.00003 -0.00019 -0.00049 -0.00005 0.00020 160 2PZ -0.00118 0.00025 0.00073 0.00016 0.00038 161 3S 0.00070 -0.00016 -0.00058 -0.00126 0.00016 162 3PX 0.00108 -0.00051 -0.00048 0.00023 -0.00058 163 3PY 0.00013 -0.00027 -0.00030 -0.00013 0.00013 164 3PZ -0.00099 0.00025 0.00052 0.00030 0.00046 165 4XX 0.00000 -0.00003 0.00005 0.00004 -0.00004 166 4YY 0.00003 -0.00003 -0.00003 0.00002 -0.00001 167 4ZZ 0.00003 0.00000 -0.00004 0.00003 0.00002 168 4XY 0.00007 -0.00004 -0.00004 0.00002 -0.00002 169 4XZ 0.00001 -0.00001 -0.00001 -0.00001 0.00001 170 4YZ 0.00005 -0.00003 -0.00001 0.00001 -0.00001 171 21 C 1S -0.00031 0.00000 0.00011 -0.00001 0.00012 172 2S 0.00073 -0.00023 -0.00036 0.00000 -0.00023 173 2PX -0.00097 0.00021 0.00065 0.00000 0.00023 174 2PY 0.00137 -0.00013 -0.00087 -0.00032 -0.00014 175 2PZ -0.00043 0.00010 0.00016 0.00004 0.00011 176 3S 0.00106 -0.00024 -0.00076 0.00002 -0.00033 177 3PX -0.00011 -0.00020 0.00032 -0.00003 -0.00014 178 3PY 0.00128 -0.00032 -0.00110 -0.00037 -0.00001 179 3PZ -0.00064 0.00019 0.00051 -0.00001 0.00010 180 4XX -0.00020 0.00009 0.00017 0.00000 0.00003 181 4YY 0.00015 -0.00006 -0.00011 -0.00001 -0.00003 182 4ZZ -0.00003 0.00001 -0.00001 0.00001 0.00002 183 4XY 0.00004 -0.00004 -0.00009 -0.00002 0.00003 184 4XZ 0.00006 -0.00001 -0.00008 0.00001 -0.00001 185 4YZ -0.00010 0.00003 0.00009 0.00000 -0.00001 186 22 H 1S -0.00083 0.00030 0.00070 0.00000 0.00015 187 2S -0.00196 0.00080 0.00139 0.00004 0.00051 188 23 H 1S 0.00010 -0.00005 -0.00019 0.00003 0.00000 189 2S 0.00038 -0.00008 -0.00058 0.00004 0.00012 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S -0.01047 0.21677 138 2S -0.00946 0.17930 0.17241 139 18 H 1S 0.00220 -0.02461 -0.05553 0.21519 140 2S 0.00252 -0.05110 -0.06291 0.17214 0.15964 141 19 O 1S -0.00009 -0.00258 -0.00236 0.00282 0.00487 142 2S 0.00023 0.00478 0.00441 -0.00546 -0.01002 143 2PX -0.00050 -0.01275 -0.02355 0.01672 0.04162 144 2PY 0.00027 -0.00189 -0.00792 0.00082 0.00279 145 2PZ 0.00117 0.00315 0.02458 -0.00972 -0.02837 146 3S 0.00005 0.01925 0.01852 -0.02005 -0.02791 147 3PX -0.00031 -0.01151 -0.01922 0.01460 0.03392 148 3PY 0.00016 -0.00251 -0.00760 0.00186 0.00266 149 3PZ 0.00101 0.00139 0.01707 -0.00719 -0.02417 150 4XX 0.00002 -0.00134 -0.00120 0.00151 0.00237 151 4YY 0.00002 -0.00040 0.00027 0.00015 0.00023 152 4ZZ 0.00001 -0.00038 -0.00064 0.00007 -0.00001 153 4XY 0.00002 0.00065 0.00086 -0.00072 -0.00189 154 4XZ 0.00002 0.00033 0.00069 -0.00045 -0.00068 155 4YZ -0.00003 0.00017 -0.00077 -0.00006 0.00009 156 20 O 1S -0.00003 0.00093 0.00141 -0.00084 -0.00168 157 2S -0.00002 -0.00183 -0.00309 0.00221 0.00459 158 2PX -0.00013 -0.00017 0.00321 0.00346 0.01451 159 2PY -0.00009 -0.00170 -0.00048 0.00090 0.00448 160 2PZ 0.00034 0.00091 -0.00475 -0.00468 -0.02098 161 3S 0.00041 -0.00731 -0.00846 0.00626 0.01140 162 3PX -0.00025 0.00048 0.00270 0.00396 0.01389 163 3PY -0.00005 -0.00153 -0.00017 0.00110 0.00490 164 3PZ 0.00017 0.00141 -0.00447 -0.00449 -0.01877 165 4XX -0.00003 0.00042 0.00082 -0.00013 0.00012 166 4YY -0.00003 0.00010 0.00013 0.00009 0.00034 167 4ZZ -0.00004 0.00013 -0.00029 0.00004 -0.00022 168 4XY -0.00001 -0.00007 0.00013 0.00016 0.00071 169 4XZ -0.00001 -0.00006 -0.00020 0.00004 0.00016 170 4YZ -0.00001 -0.00006 -0.00020 0.00015 -0.00001 171 21 C 1S 0.00000 0.00065 0.00001 -0.00085 -0.00217 172 2S -0.00009 -0.00191 0.00066 0.00272 0.00712 173 2PX 0.00020 0.00270 0.00041 -0.00323 -0.00980 174 2PY 0.00001 -0.00507 -0.00585 0.00622 0.00907 175 2PZ -0.00009 0.00138 -0.00251 -0.00156 -0.00118 176 3S -0.00014 -0.00317 -0.00050 0.00387 0.00946 177 3PX 0.00003 0.00186 0.00212 0.00003 0.00267 178 3PY 0.00000 -0.00537 -0.00796 0.00695 0.01008 179 3PZ 0.00010 0.00103 0.00150 -0.00187 -0.00586 180 4XX 0.00004 0.00052 0.00096 -0.00081 -0.00244 181 4YY -0.00001 -0.00043 -0.00048 0.00063 0.00159 182 4ZZ -0.00002 0.00012 -0.00048 -0.00004 0.00007 183 4XY -0.00001 -0.00038 -0.00090 0.00036 0.00069 184 4XZ -0.00004 -0.00003 -0.00060 0.00022 0.00119 185 4YZ 0.00003 0.00021 0.00118 -0.00038 -0.00057 186 22 H 1S 0.00026 0.00165 0.00413 -0.00321 -0.01108 187 2S 0.00047 0.00327 0.00566 -0.00781 -0.02543 188 23 H 1S -0.00018 0.00038 -0.00304 0.00041 0.00365 189 2S -0.00031 0.00003 -0.00685 0.00113 0.00550 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.17780 0.50274 143 2PX -0.00636 0.01603 0.61891 144 2PY -0.03934 0.07420 0.05185 0.66749 145 2PZ -0.01474 0.02195 -0.12922 0.00022 0.74390 146 3S -0.24635 0.59440 0.01669 0.21223 0.11212 147 3PX -0.00455 0.01074 0.37209 0.06149 -0.14986 148 3PY -0.02576 0.04951 0.05985 0.42594 0.00052 149 3PZ -0.01067 0.01634 -0.13509 0.00840 0.49386 150 4XX -0.01619 -0.00080 -0.00624 0.00495 0.00255 151 4YY -0.01262 -0.00841 -0.00035 -0.04101 0.00096 152 4ZZ -0.01277 -0.00781 0.00492 0.00627 -0.01861 153 4XY 0.00166 -0.00377 -0.02715 -0.00461 0.00501 154 4XZ -0.00340 0.00727 -0.00843 -0.00122 -0.00375 155 4YZ 0.00109 -0.00217 0.00342 -0.00832 -0.02954 156 20 O 1S 0.00077 -0.00160 -0.00910 -0.01112 -0.00310 157 2S -0.00160 0.00452 0.01812 0.02882 0.00329 158 2PX -0.00910 0.01812 0.00972 -0.00655 -0.01635 159 2PY 0.01112 -0.02882 0.00655 0.13503 -0.00427 160 2PZ -0.00309 0.00329 -0.01635 0.00428 -0.01312 161 3S -0.01102 0.02308 0.07518 0.06163 0.01888 162 3PX -0.01177 0.02562 0.02099 -0.00494 -0.01556 163 3PY 0.00498 -0.01321 0.01229 0.10394 -0.00626 164 3PZ -0.00396 0.00692 -0.00999 0.00411 -0.01050 165 4XX 0.00000 0.00009 -0.00255 0.00359 -0.00261 166 4YY 0.00031 -0.00108 0.00115 -0.00255 -0.00063 167 4ZZ -0.00004 0.00051 -0.00203 0.00079 -0.00135 168 4XY -0.00099 0.00234 0.00158 -0.00245 -0.00155 169 4XZ 0.00039 -0.00093 0.00036 0.00261 -0.00268 170 4YZ -0.00056 0.00137 -0.00055 -0.00314 -0.00084 171 21 C 1S 0.00368 -0.00672 -0.03470 0.05992 -0.01055 172 2S -0.00203 0.00297 0.07271 -0.13211 0.01806 173 2PX 0.02027 -0.04948 -0.09689 0.18919 -0.03498 174 2PY -0.02801 0.06706 0.17473 -0.22062 0.06335 175 2PZ 0.00807 -0.01880 -0.03592 0.06960 -0.01035 176 3S 0.02965 -0.07504 0.04357 -0.09851 0.00491 177 3PX -0.00241 0.00617 -0.01034 0.06251 -0.04481 178 3PY -0.00259 0.00242 0.07794 -0.01595 0.01979 179 3PZ -0.00277 0.00520 -0.04615 0.02573 0.04520 180 4XX 0.00099 -0.00186 -0.02081 -0.00948 0.01054 181 4YY -0.00619 0.01488 0.02163 0.00439 0.00454 182 4ZZ 0.00363 -0.00782 -0.00451 0.00733 -0.01649 183 4XY 0.00596 -0.01406 -0.00416 0.02791 -0.01232 184 4XZ -0.00064 0.00192 0.00781 -0.00847 -0.01795 185 4YZ 0.00161 -0.00409 -0.01289 0.00887 0.02082 186 22 H 1S 0.00801 -0.02061 -0.06403 0.01287 0.05216 187 2S 0.00100 -0.00591 -0.12383 0.03427 0.13126 188 23 H 1S 0.01123 -0.02517 0.00184 0.01430 -0.06397 189 2S 0.00725 -0.01491 0.02328 0.03434 -0.11726 146 147 148 149 150 146 3S 0.76070 147 3PX 0.01069 0.23555 148 3PY 0.13518 0.05353 0.27450 149 3PZ 0.07654 -0.12926 0.00434 0.33564 150 4XX -0.00067 -0.00334 0.00251 0.00185 0.00074 151 4YY -0.01783 -0.00225 -0.02579 -0.00021 -0.00028 152 4ZZ -0.01080 0.00471 0.00415 -0.01188 0.00002 153 4XY -0.00352 -0.01606 -0.00408 0.00536 0.00009 154 4XZ 0.00701 -0.00438 -0.00133 -0.00179 0.00011 155 4YZ -0.00677 0.00422 -0.00517 -0.01899 -0.00027 156 20 O 1S -0.01102 -0.01177 -0.00498 -0.00397 0.00000 157 2S 0.02308 0.02562 0.01321 0.00692 0.00009 158 2PX 0.07519 0.02099 -0.01229 -0.00999 -0.00255 159 2PY -0.06163 0.00494 0.10394 -0.00410 -0.00359 160 2PZ 0.01887 -0.01556 0.00627 -0.01050 -0.00261 161 3S 0.06982 0.06313 0.03227 0.01406 0.00030 162 3PX 0.06313 0.02449 -0.00922 -0.01260 -0.00108 163 3PY -0.03227 0.00922 0.07743 -0.00648 -0.00177 164 3PZ 0.01405 -0.01260 0.00648 -0.00573 -0.00182 165 4XX 0.00030 -0.00108 0.00177 -0.00182 0.00036 166 4YY -0.00505 0.00019 -0.00042 -0.00090 -0.00033 167 4ZZ 0.00033 -0.00127 0.00037 -0.00048 0.00001 168 4XY 0.00364 0.00128 -0.00200 -0.00105 0.00004 169 4XZ -0.00163 0.00074 0.00161 -0.00200 0.00003 170 4YZ 0.00165 -0.00027 -0.00232 -0.00130 0.00004 171 21 C 1S 0.01957 -0.01125 0.03577 -0.00085 -0.00075 172 2S -0.05251 0.02666 -0.07755 -0.00023 0.00110 173 2PX -0.03486 -0.05640 0.11135 -0.00519 0.00914 174 2PY 0.03408 0.07988 -0.13355 0.02261 -0.00066 175 2PZ -0.01699 -0.00576 0.03803 -0.02125 -0.00076 176 3S -0.13434 0.01208 -0.05908 -0.00684 0.00253 177 3PX 0.01247 -0.00013 0.03572 -0.02734 0.00327 178 3PY -0.00765 0.04105 -0.00585 0.00585 0.00023 179 3PZ 0.01191 -0.02741 0.01360 0.02750 0.00008 180 4XX -0.00485 -0.01459 -0.00613 0.00906 0.00018 181 4YY 0.02277 0.01356 0.00339 0.00146 -0.00055 182 4ZZ -0.01118 -0.00075 0.00409 -0.01070 0.00024 183 4XY -0.01300 0.00047 0.01783 -0.00717 0.00004 184 4XZ -0.00159 0.00694 -0.00506 -0.01304 -0.00057 185 4YZ -0.00066 -0.00860 0.00511 0.01492 0.00022 186 22 H 1S -0.03251 -0.05656 0.00786 0.04855 0.00535 187 2S 0.00355 -0.09829 0.02122 0.10795 0.00406 188 23 H 1S -0.05214 0.01062 0.00658 -0.05254 0.00088 189 2S -0.03216 0.03138 0.02009 -0.08474 -0.00049 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00029 0.00115 153 4XY 0.00013 -0.00025 0.00154 154 4XZ -0.00005 0.00011 0.00035 0.00055 155 4YZ 0.00043 0.00061 0.00006 0.00011 0.00156 156 20 O 1S 0.00031 -0.00004 0.00099 0.00039 0.00056 157 2S -0.00108 0.00051 -0.00234 -0.00093 -0.00137 158 2PX 0.00115 -0.00203 -0.00158 0.00036 0.00055 159 2PY 0.00255 -0.00079 -0.00245 -0.00261 -0.00314 160 2PZ -0.00063 -0.00135 0.00155 -0.00268 0.00084 161 3S -0.00505 0.00033 -0.00364 -0.00163 -0.00165 162 3PX 0.00019 -0.00127 -0.00128 0.00074 0.00027 163 3PY 0.00042 -0.00037 -0.00200 -0.00161 -0.00232 164 3PZ -0.00090 -0.00048 0.00105 -0.00200 0.00130 165 4XX -0.00033 0.00001 -0.00004 0.00003 -0.00004 166 4YY 0.00088 -0.00023 -0.00016 -0.00012 -0.00005 167 4ZZ -0.00023 0.00030 0.00004 0.00017 0.00001 168 4XY 0.00016 -0.00004 -0.00043 0.00001 -0.00006 169 4XZ -0.00012 0.00017 -0.00001 0.00010 -0.00001 170 4YZ 0.00005 -0.00001 -0.00006 0.00001 -0.00017 171 21 C 1S -0.00707 0.00146 0.00478 -0.00072 0.00109 172 2S 0.01324 -0.00268 -0.00902 0.00063 -0.00218 173 2PX -0.01503 0.00327 0.00117 0.00111 0.00149 174 2PY 0.01035 -0.00276 -0.00633 -0.00043 0.00046 175 2PZ -0.00494 0.00639 0.00327 0.00699 -0.00679 176 3S 0.00995 -0.00061 -0.00667 -0.00039 -0.00166 177 3PX -0.00460 0.00084 -0.00074 0.00116 0.00140 178 3PY 0.00088 -0.00006 -0.00320 -0.00090 -0.00067 179 3PZ -0.00198 0.00090 0.00251 0.00266 -0.00418 180 4XX 0.00064 -0.00056 0.00093 -0.00004 0.00001 181 4YY -0.00033 -0.00034 -0.00083 -0.00034 -0.00022 182 4ZZ -0.00056 0.00092 0.00020 0.00049 0.00038 183 4XY -0.00123 0.00065 0.00007 -0.00026 0.00008 184 4XZ 0.00071 0.00050 -0.00009 0.00035 0.00059 185 4YZ -0.00036 -0.00039 0.00046 0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 -0.00115 -0.00171 0.00049 187 2S -0.00325 -0.00390 0.00318 -0.00188 -0.00198 188 23 H 1S 0.00015 0.00490 -0.00129 0.00491 -0.00201 189 2S -0.00212 0.00625 -0.00065 0.00411 0.00132 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.17780 0.50274 158 2PX -0.00636 0.01603 0.61892 159 2PY 0.03934 -0.07420 -0.05184 0.66750 160 2PZ -0.01473 0.02195 -0.12922 -0.00022 0.74389 161 3S -0.24634 0.59440 0.01669 -0.21224 0.11211 162 3PX -0.00455 0.01074 0.37210 -0.06149 -0.14987 163 3PY 0.02576 -0.04951 -0.05984 0.42595 -0.00052 164 3PZ -0.01067 0.01634 -0.13509 -0.00841 0.49385 165 4XX -0.01619 -0.00080 -0.00624 -0.00495 0.00255 166 4YY -0.01262 -0.00841 -0.00035 0.04101 0.00096 167 4ZZ -0.01277 -0.00781 0.00492 -0.00627 -0.01860 168 4XY -0.00166 0.00377 0.02715 -0.00461 -0.00501 169 4XZ -0.00340 0.00727 -0.00843 0.00122 -0.00375 170 4YZ -0.00109 0.00217 -0.00342 -0.00832 0.02954 171 21 C 1S 0.00368 -0.00672 -0.03470 -0.05992 -0.01055 172 2S -0.00203 0.00297 0.07271 0.13211 0.01807 173 2PX 0.02027 -0.04949 -0.09689 -0.18918 -0.03499 174 2PY 0.02801 -0.06706 -0.17473 -0.22061 -0.06337 175 2PZ 0.00807 -0.01880 -0.03593 -0.06961 -0.01036 176 3S 0.02965 -0.07504 0.04357 0.09851 0.00492 177 3PX -0.00241 0.00617 -0.01034 -0.06250 -0.04481 178 3PY 0.00259 -0.00242 -0.07794 -0.01594 -0.01980 179 3PZ -0.00277 0.00519 -0.04615 -0.02574 0.04519 180 4XX 0.00099 -0.00186 -0.02081 0.00948 0.01054 181 4YY -0.00619 0.01488 0.02163 -0.00439 0.00454 182 4ZZ 0.00363 -0.00782 -0.00451 -0.00733 -0.01649 183 4XY -0.00596 0.01406 0.00416 0.02791 0.01232 184 4XZ -0.00064 0.00192 0.00781 0.00848 -0.01795 185 4YZ -0.00161 0.00409 0.01289 0.00887 -0.02082 186 22 H 1S 0.00801 -0.02061 -0.06403 -0.01288 0.05215 187 2S 0.00100 -0.00591 -0.12383 -0.03428 0.13125 188 23 H 1S 0.01123 -0.02517 0.00184 -0.01429 -0.06397 189 2S 0.00725 -0.01491 0.02328 -0.03433 -0.11725 161 162 163 164 165 161 3S 0.76068 162 3PX 0.01069 0.23555 163 3PY -0.13518 -0.05352 0.27450 164 3PZ 0.07653 -0.12926 -0.00434 0.33563 165 4XX -0.00067 -0.00334 -0.00251 0.00185 0.00074 166 4YY -0.01783 -0.00225 0.02579 -0.00021 -0.00028 167 4ZZ -0.01080 0.00471 -0.00415 -0.01187 0.00002 168 4XY 0.00352 0.01606 -0.00408 -0.00536 -0.00009 169 4XZ 0.00701 -0.00438 0.00132 -0.00179 0.00011 170 4YZ 0.00677 -0.00422 -0.00517 0.01899 0.00027 171 21 C 1S 0.01957 -0.01125 -0.03577 -0.00085 -0.00075 172 2S -0.05251 0.02666 0.07755 -0.00023 0.00110 173 2PX -0.03486 -0.05640 -0.11135 -0.00520 0.00914 174 2PY -0.03409 -0.07987 -0.13354 -0.02261 0.00066 175 2PZ -0.01699 -0.00577 -0.03804 -0.02126 -0.00076 176 3S -0.13434 0.01208 0.05908 -0.00684 0.00253 177 3PX 0.01247 -0.00013 -0.03572 -0.02735 0.00327 178 3PY 0.00765 -0.04105 -0.00585 -0.00585 -0.00023 179 3PZ 0.01192 -0.02741 -0.01361 0.02750 0.00008 180 4XX -0.00485 -0.01459 0.00613 0.00906 0.00018 181 4YY 0.02277 0.01356 -0.00340 0.00146 -0.00055 182 4ZZ -0.01118 -0.00075 -0.00409 -0.01070 0.00024 183 4XY 0.01300 -0.00047 0.01782 0.00717 -0.00004 184 4XZ -0.00159 0.00694 0.00506 -0.01304 -0.00057 185 4YZ 0.00066 0.00860 0.00511 -0.01492 -0.00022 186 22 H 1S -0.03252 -0.05656 -0.00786 0.04855 0.00535 187 2S 0.00355 -0.09829 -0.02123 0.10794 0.00406 188 23 H 1S -0.05214 0.01062 -0.00658 -0.05253 0.00088 189 2S -0.03216 0.03138 -0.02008 -0.08474 -0.00049 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00029 0.00115 168 4XY -0.00013 0.00025 0.00154 169 4XZ -0.00005 0.00011 -0.00035 0.00055 170 4YZ -0.00043 -0.00061 0.00006 -0.00011 0.00156 171 21 C 1S -0.00707 0.00146 -0.00478 -0.00072 -0.00109 172 2S 0.01324 -0.00268 0.00902 0.00063 0.00218 173 2PX -0.01503 0.00327 -0.00117 0.00111 -0.00149 174 2PY -0.01035 0.00276 -0.00632 0.00043 0.00046 175 2PZ -0.00494 0.00639 -0.00327 0.00699 0.00679 176 3S 0.00995 -0.00061 0.00667 -0.00039 0.00166 177 3PX -0.00460 0.00084 0.00074 0.00116 -0.00140 178 3PY -0.00088 0.00006 -0.00320 0.00090 -0.00067 179 3PZ -0.00198 0.00090 -0.00251 0.00266 0.00418 180 4XX 0.00064 -0.00056 -0.00093 -0.00004 -0.00001 181 4YY -0.00033 -0.00034 0.00083 -0.00034 0.00022 182 4ZZ -0.00056 0.00092 -0.00020 0.00049 -0.00038 183 4XY 0.00123 -0.00065 0.00007 0.00026 0.00008 184 4XZ 0.00071 0.00050 0.00009 0.00035 -0.00059 185 4YZ 0.00036 0.00039 0.00046 -0.00001 -0.00096 186 22 H 1S -0.00056 -0.00300 0.00115 -0.00171 -0.00049 187 2S -0.00325 -0.00390 -0.00318 -0.00188 0.00198 188 23 H 1S 0.00015 0.00490 0.00129 0.00491 0.00201 189 2S -0.00212 0.00625 0.00065 0.00411 -0.00132 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.06565 0.34507 173 2PX -0.01935 0.03141 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ -0.00691 0.01463 -0.02503 0.00000 0.46073 176 3S -0.14934 0.26010 0.06913 0.00000 0.01020 177 3PX -0.01725 0.03492 0.12989 0.00000 0.00346 178 3PY 0.00000 0.00000 0.00000 0.07132 0.00000 179 3PZ -0.00162 0.00464 -0.00310 0.00000 0.16104 180 4XX -0.01697 -0.00181 0.00429 0.00000 -0.01504 181 4YY -0.01319 -0.01006 -0.02120 0.00000 -0.00792 182 4ZZ -0.01826 0.00097 0.01465 0.00000 0.02223 183 4XY 0.00000 0.00000 0.00000 -0.02764 0.00000 184 4XZ 0.00017 0.00018 -0.01750 0.00000 0.01529 185 4YZ 0.00000 0.00000 0.00000 -0.01018 0.00000 186 22 H 1S -0.05869 0.11885 0.21462 0.00000 -0.17360 187 2S -0.00827 0.02348 0.17717 0.00000 -0.16451 188 23 H 1S -0.06049 0.12724 0.04999 -0.00001 0.27568 189 2S -0.01310 0.03867 0.02100 -0.00001 0.22749 176 177 178 179 180 176 3S 0.23163 177 3PX 0.03445 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ -0.00046 -0.00132 0.00000 0.06559 180 4XX -0.00001 -0.00078 0.00000 -0.00236 0.00243 181 4YY -0.01252 -0.00632 0.00000 -0.00359 -0.00114 182 4ZZ 0.00474 0.00611 0.00000 0.00601 -0.00063 183 4XY 0.00000 0.00000 -0.00411 0.00000 0.00000 184 4XZ -0.00242 -0.00337 0.00000 0.00255 -0.00114 185 4YZ 0.00000 0.00000 -0.00225 0.00000 0.00000 186 22 H 1S 0.11412 0.06667 0.00000 -0.04681 0.01188 187 2S 0.03154 0.03657 0.00000 -0.02965 0.01581 188 23 H 1S 0.10521 0.03674 0.00000 0.08871 -0.01009 189 2S 0.03139 0.02457 0.00000 0.06330 -0.01136 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00161 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00048 0.00084 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00055 0.00000 0.00183 186 22 H 1S -0.01320 -0.00197 0.00000 -0.01732 0.00000 187 2S -0.01024 -0.00599 0.00000 -0.01984 0.00000 188 23 H 1S -0.01175 0.01845 0.00000 0.00998 0.00000 189 2S -0.00629 0.01677 0.00000 0.01245 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.19017 0.21156 188 23 H 1S -0.04284 -0.08779 0.22384 189 2S -0.07925 -0.11043 0.16995 0.15547 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05282 2 2S -0.01370 0.32755 3 2PX 0.00000 0.00000 0.35515 4 2PY 0.00000 0.00000 0.00000 0.41443 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 6 3S -0.02917 0.19680 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 10 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 11 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 12 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00060 -0.00008 -0.00064 -0.00230 17 2S -0.00055 0.01175 0.00109 0.00958 0.03309 18 2PX -0.00010 0.00159 0.01558 0.00035 0.00939 19 2PY -0.00069 0.00980 -0.00035 -0.00036 0.02653 20 2PZ -0.00217 0.03226 0.01190 0.02710 0.03732 21 3S -0.00073 0.01369 0.00012 0.00626 0.03439 22 3PX 0.00003 -0.00012 0.02858 -0.00001 0.00427 23 3PY -0.00067 0.00768 -0.00075 -0.00083 0.01065 24 3PZ -0.00155 0.01812 0.00651 0.01220 0.00354 25 4XX 0.00001 -0.00053 0.00006 -0.00020 -0.00091 26 4YY 0.00002 -0.00045 -0.00001 -0.00025 -0.00035 27 4ZZ -0.00014 0.00189 0.00050 0.00199 -0.00092 28 4XY -0.00001 0.00009 0.00029 0.00000 0.00026 29 4XZ -0.00002 0.00017 0.00134 0.00012 0.00019 30 4YZ -0.00013 0.00141 0.00027 -0.00004 0.00193 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00009 -0.00002 -0.00030 -0.00005 33 2PX 0.00000 0.00000 -0.00004 0.00000 -0.00001 34 2PY 0.00000 -0.00024 -0.00002 -0.00052 -0.00005 35 2PZ 0.00000 -0.00016 -0.00002 -0.00036 -0.00005 36 3S 0.00005 -0.00115 -0.00026 -0.00152 -0.00166 37 3PX 0.00000 -0.00001 -0.00115 -0.00027 -0.00016 38 3PY 0.00007 -0.00138 -0.00035 0.00058 -0.00015 39 3PZ 0.00007 -0.00140 -0.00034 -0.00242 -0.00021 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00014 0.00001 42 4ZZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 43 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 45 4YZ 0.00000 0.00001 0.00000 0.00009 0.00000 46 4 C 1S 0.00000 -0.00046 0.00000 -0.00253 0.00000 47 2S -0.00046 0.00935 0.00000 0.03966 0.00000 48 2PX 0.00000 0.00000 0.01518 0.00000 0.00000 49 2PY -0.00253 0.03966 0.00000 0.09673 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00346 51 3S -0.00031 0.01099 0.00000 0.03106 0.00000 52 3PX 0.00000 0.00000 0.02443 0.00000 0.00000 53 3PY -0.00167 0.02306 0.00000 0.01798 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01020 55 4XX 0.00000 -0.00038 0.00000 -0.00084 0.00000 56 4YY -0.00026 0.00361 0.00000 0.00229 0.00000 57 4ZZ 0.00000 -0.00051 0.00000 -0.00133 0.00000 58 4XY 0.00000 0.00000 0.00204 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 61 5 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 62 2S -0.00121 0.01248 0.01123 0.01527 0.03818 63 6 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 64 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 67 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 70 3S 0.00001 0.00008 -0.00034 0.00000 0.00017 71 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00158 72 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 73 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 87 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 88 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 89 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 90 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00002 0.00001 0.00001 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00013 0.00000 0.00052 0.00003 101 12 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 102 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 106 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 107 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 108 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 109 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 110 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 111 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 124 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 127 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 128 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 129 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 130 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00014 0.00018 0.00002 0.00021 139 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 140 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 147 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 148 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 149 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 6 7 8 9 10 6 3S 0.23666 7 3PX 0.00000 0.14683 8 3PY 0.00000 0.00000 0.05806 9 3PZ 0.00000 0.00000 0.00000 0.05819 10 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 11 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 12 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00057 0.00019 -0.00040 -0.00061 0.00001 17 2S 0.00549 -0.00087 0.00362 0.01568 -0.00036 18 2PX 0.00072 0.02581 -0.00025 0.00447 0.00004 19 2PY 0.01080 -0.00098 0.00130 0.00875 -0.00019 20 2PZ 0.01333 0.00536 0.01498 0.00074 -0.00062 21 3S -0.01157 -0.00246 0.00205 0.01608 -0.00084 22 3PX 0.00067 0.04680 -0.00111 0.00457 -0.00011 23 3PY 0.00480 -0.00117 0.00079 0.00413 -0.00027 24 3PZ 0.00210 0.00505 0.01102 0.00065 -0.00018 25 4XX -0.00040 -0.00018 -0.00046 -0.00021 0.00002 26 4YY -0.00145 -0.00002 -0.00041 -0.00028 0.00000 27 4ZZ 0.00253 0.00048 0.00106 -0.00076 -0.00002 28 4XY 0.00003 0.00021 -0.00001 0.00004 0.00000 29 4XZ 0.00004 0.00103 -0.00002 0.00003 0.00000 30 4YZ 0.00037 0.00002 -0.00001 0.00005 -0.00004 31 3 C 1S -0.00001 0.00000 0.00010 -0.00009 0.00000 32 2S -0.00108 -0.00010 -0.00226 0.00033 0.00000 33 2PX -0.00004 -0.00102 -0.00028 -0.00020 0.00000 34 2PY -0.00519 0.00000 -0.00558 0.00027 0.00000 35 2PZ 0.00148 0.00004 0.00101 0.00049 0.00000 36 3S -0.00123 -0.00022 -0.00338 -0.00104 0.00003 37 3PX -0.00079 -0.00495 -0.00136 -0.00076 0.00001 38 3PY -0.00657 -0.00034 -0.00205 0.00089 0.00000 39 3PZ 0.00329 -0.00048 0.00197 -0.00058 -0.00001 40 4XX -0.00007 0.00000 -0.00017 -0.00006 0.00000 41 4YY 0.00044 -0.00002 0.00071 0.00000 0.00000 42 4ZZ -0.00011 0.00003 -0.00016 0.00000 0.00000 43 4XY 0.00000 0.00005 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00010 -0.00001 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00016 0.00002 0.00000 46 4 C 1S -0.00031 0.00000 -0.00167 0.00000 0.00000 47 2S 0.01099 0.00000 0.02306 0.00000 -0.00038 48 2PX 0.00000 0.02443 0.00000 0.00000 0.00000 49 2PY 0.03106 0.00000 0.01798 0.00000 -0.00084 50 2PZ 0.00000 0.00000 0.00000 0.01020 0.00000 51 3S -0.00467 0.00000 0.01031 0.00000 -0.00083 52 3PX 0.00000 0.04128 0.00000 0.00000 0.00000 53 3PY 0.01031 0.00000 0.00190 0.00000 -0.00069 54 3PZ 0.00000 0.00000 0.00000 0.01004 0.00000 55 4XX -0.00083 0.00000 -0.00069 0.00000 0.00002 56 4YY 0.00381 0.00000 0.00115 0.00000 -0.00006 57 4ZZ -0.00199 0.00000 -0.00204 0.00000 0.00001 58 4XY 0.00000 0.00130 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00046 0.00000 61 5 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 62 2S 0.03625 0.00865 0.00742 0.01857 0.00032 63 6 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 64 2S -0.01645 -0.00017 -0.01333 0.00033 0.00010 65 7 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 66 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 67 2PX 0.00036 -0.00051 0.00000 -0.00031 0.00000 68 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 69 2PZ 0.00011 -0.00063 0.00000 -0.00069 0.00000 70 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 71 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 72 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 73 3PZ 0.00066 -0.00274 0.00000 -0.00122 -0.00003 74 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 75 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 76 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 77 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 78 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 79 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 8 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 81 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 82 9 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 83 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 84 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 85 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 86 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 87 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 88 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 89 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 90 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 91 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 92 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 93 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 96 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 97 10 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 98 2S 0.00014 0.00029 0.00024 0.00042 0.00000 99 11 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 100 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 101 12 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 102 2S -0.01341 0.00028 -0.00224 -0.00516 0.00000 103 13 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 104 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 105 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 106 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 107 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 108 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 109 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 110 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 111 3PZ -0.00311 -0.00033 -0.00223 -0.00045 0.00002 112 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 113 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 114 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 116 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 118 14 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 119 2S 0.00032 0.00000 0.00031 0.00023 0.00000 120 15 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 121 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 122 16 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 123 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 124 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 125 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 126 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 127 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 128 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 129 3PY 0.00007 0.00010 0.00106 0.00000 0.00000 130 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 131 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 132 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 133 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 134 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 136 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 137 17 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 138 2S 0.00085 0.00129 0.00040 0.00019 0.00000 139 18 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 140 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 143 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 144 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 145 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 146 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 147 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 148 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 149 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 150 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 151 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 152 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00001 0.00000 0.00001 0.00000 158 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 159 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 160 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 161 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 162 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 163 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 164 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 165 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 11 12 13 14 15 11 4YY 0.00115 12 4ZZ -0.00018 0.00110 13 4XY 0.00000 0.00000 0.00077 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 16 2 C 1S 0.00001 -0.00012 -0.00001 -0.00002 -0.00014 17 2S -0.00045 0.00170 0.00010 0.00017 0.00145 18 2PX -0.00002 0.00041 0.00035 0.00110 0.00028 19 2PY -0.00027 0.00200 0.00000 0.00021 -0.00003 20 2PZ -0.00070 -0.00077 0.00029 0.00021 0.00176 21 3S -0.00065 0.00204 0.00005 0.00000 0.00074 22 3PX -0.00014 0.00051 0.00034 0.00069 0.00003 23 3PY -0.00054 0.00077 0.00000 0.00000 0.00005 24 3PZ -0.00048 -0.00084 0.00009 0.00003 0.00010 25 4XX -0.00001 0.00001 0.00000 0.00000 -0.00005 26 4YY 0.00004 -0.00017 0.00000 -0.00004 0.00001 27 4ZZ -0.00012 0.00004 -0.00002 0.00005 -0.00009 28 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 29 4XZ -0.00002 0.00004 -0.00001 -0.00003 -0.00003 30 4YZ 0.00000 -0.00008 0.00000 -0.00001 0.00002 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00002 0.00000 0.00000 0.00000 0.00003 33 2PX 0.00001 0.00000 0.00002 0.00000 0.00001 34 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 35 2PZ 0.00003 0.00001 0.00001 0.00000 0.00003 36 3S 0.00012 0.00003 0.00000 0.00000 0.00022 37 3PX 0.00003 -0.00003 0.00022 -0.00004 0.00003 38 3PY 0.00017 0.00007 -0.00001 0.00000 0.00021 39 3PZ -0.00003 0.00011 0.00006 0.00000 0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 47 2S 0.00361 -0.00051 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00204 0.00000 0.00000 49 2PY 0.00229 -0.00133 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00201 51 3S 0.00381 -0.00199 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00130 0.00000 0.00000 53 3PY 0.00115 -0.00204 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00046 55 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00007 -0.00001 0.00000 0.00000 0.00000 57 4ZZ -0.00001 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00025 61 5 H 1S -0.00081 0.00181 0.00071 0.00150 0.00268 62 2S -0.00130 0.00240 0.00016 0.00026 0.00061 63 6 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 64 2S -0.00017 0.00015 0.00009 0.00000 0.00029 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 70 3S -0.00002 0.00006 0.00000 0.00002 0.00000 71 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 72 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 73 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00001 0.00000 0.00000 0.00000 0.00001 88 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 101 12 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 102 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 109 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 110 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 111 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00001 0.00000 0.00001 0.00000 124 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 127 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 128 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 129 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 130 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05494 17 2S -0.01338 0.32600 18 2PX 0.00000 0.00000 0.34895 19 2PY 0.00000 0.00000 0.00000 0.41139 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 21 3S -0.03626 0.23450 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.11484 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 25 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 26 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 27 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00002 0.00000 -0.00006 0.00000 33 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 34 2PY 0.00000 -0.00006 0.00000 -0.00019 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00007 -0.00081 0.00000 -0.00121 0.00000 37 3PX 0.00000 0.00000 -0.00162 0.00000 0.00000 38 3PY 0.00010 -0.00055 0.00000 0.00107 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00009 0.00000 -0.00024 -0.00016 48 2PX 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 49 2PY 0.00000 -0.00030 0.00000 -0.00052 -0.00036 50 2PZ 0.00000 -0.00005 -0.00001 -0.00005 -0.00005 51 3S -0.00001 -0.00108 -0.00004 -0.00519 0.00148 52 3PX 0.00000 -0.00010 -0.00102 0.00000 0.00004 53 3PY 0.00010 -0.00226 -0.00028 -0.00558 0.00101 54 3PZ -0.00009 0.00033 -0.00020 0.00027 0.00049 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00002 0.00001 0.00006 0.00003 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00008 0.00003 61 5 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 62 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 67 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 68 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 69 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 70 3S 0.00014 -0.00004 0.00261 0.00095 -0.00004 71 3PX 0.00009 -0.00126 0.00615 0.00128 0.00484 72 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 73 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 74 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 75 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 77 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 78 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 79 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 80 8 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 81 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00194 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 88 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 89 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 90 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00005 0.00004 0.00005 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00002 0.00000 0.00006 0.00000 101 12 H 1S -0.00197 0.03104 0.00168 0.09662 0.00025 102 2S -0.00122 0.01265 0.00088 0.06397 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 105 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 106 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 107 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 108 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 109 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 110 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 111 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00008 0.00000 0.00015 0.00016 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00006 0.00021 0.00010 0.00001 122 16 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 123 2S -0.00020 0.00515 0.00949 0.00422 0.01170 124 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 125 2PY -0.00019 0.00379 0.00741 -0.00061 0.00603 126 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 127 3S 0.00028 0.00640 0.00841 0.01039 0.01788 128 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 129 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 130 3PZ -0.00061 0.01010 0.01286 0.00454 -0.00081 131 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 132 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 133 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 134 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 135 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 136 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 137 17 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 138 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 139 18 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 140 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 147 3PX 0.00000 -0.00022 -0.00135 -0.00002 -0.00006 148 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 149 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 150 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.29356 22 3PX 0.00000 0.13458 23 3PY 0.00000 0.00000 0.05436 24 3PZ 0.00000 0.00000 0.00000 0.08688 25 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 26 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 27 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00007 0.00000 0.00010 0.00000 0.00000 32 2S -0.00081 0.00000 -0.00055 0.00000 0.00000 33 2PX 0.00000 -0.00162 0.00000 0.00000 0.00000 34 2PY -0.00121 0.00000 0.00107 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00080 0.00000 36 3S -0.00459 0.00000 -0.00156 0.00000 0.00000 37 3PX 0.00000 -0.00866 0.00000 0.00000 0.00000 38 3PY -0.00156 0.00000 0.00452 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00320 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00002 0.00000 -0.00003 0.00000 0.00000 42 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00005 0.00000 0.00007 0.00007 0.00000 47 2S -0.00115 -0.00001 -0.00138 -0.00140 0.00000 48 2PX -0.00026 -0.00115 -0.00035 -0.00034 0.00000 49 2PY -0.00152 -0.00027 0.00058 -0.00242 0.00000 50 2PZ -0.00166 -0.00016 -0.00015 -0.00021 0.00000 51 3S -0.00123 -0.00079 -0.00657 0.00329 -0.00007 52 3PX -0.00022 -0.00495 -0.00034 -0.00048 0.00000 53 3PY -0.00338 -0.00136 -0.00205 0.00197 -0.00017 54 3PZ -0.00104 -0.00076 0.00089 -0.00058 -0.00006 55 4XX 0.00003 0.00001 0.00000 -0.00001 0.00000 56 4YY 0.00012 0.00003 0.00017 -0.00003 0.00000 57 4ZZ 0.00003 -0.00003 0.00007 0.00011 0.00000 58 4XY 0.00000 0.00022 -0.00001 0.00006 0.00000 59 4XZ 0.00000 -0.00004 0.00000 0.00000 0.00000 60 4YZ 0.00022 0.00003 0.00021 0.00003 0.00000 61 5 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 62 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 63 6 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 64 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 65 7 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 66 2S -0.00009 0.00035 0.00032 0.00091 0.00002 67 2PX -0.00022 0.00670 0.00053 0.00443 0.00007 68 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 69 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 70 3S 0.00281 0.00466 0.00185 0.00257 0.00019 71 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 72 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 73 3PZ 0.00367 0.01035 0.00121 -0.00078 0.00022 74 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 75 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 76 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 77 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 78 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 79 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 80 8 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 81 2S -0.00506 -0.00782 -0.00004 -0.00548 -0.00003 82 9 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 83 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 84 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 85 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 86 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 87 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 88 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 89 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 90 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 91 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 92 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 94 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 95 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 96 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 97 10 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 98 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 99 11 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 100 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 101 12 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 102 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 103 13 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 104 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 105 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 106 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 107 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 108 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 109 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 110 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 111 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 112 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 113 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 114 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 116 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 117 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 118 14 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 119 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 120 15 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 121 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 122 16 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 123 2S 0.00399 0.00415 0.00297 0.00604 0.00042 124 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 125 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 126 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 127 3S -0.00481 -0.00513 0.00621 0.01216 0.00131 128 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 129 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 130 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 131 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 132 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 133 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 134 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 135 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 136 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 137 17 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 138 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 139 18 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 140 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 141 19 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 142 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 143 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 144 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 145 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 146 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 147 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 148 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 149 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 150 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 151 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 152 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 162 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 163 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 164 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 26 27 28 29 30 26 4YY 0.00185 27 4ZZ -0.00028 0.00134 28 4XY 0.00000 0.00000 0.00038 29 4XZ 0.00000 0.00000 0.00000 0.00090 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00002 0.00001 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00003 -0.00002 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00003 -0.00001 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 49 2PY 0.00014 -0.00002 0.00000 0.00000 0.00009 50 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 51 3S 0.00044 -0.00011 0.00000 -0.00002 0.00013 52 3PX -0.00002 0.00003 0.00005 0.00010 0.00000 53 3PY 0.00071 -0.00016 0.00000 -0.00001 0.00016 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00002 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 62 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00001 0.00000 0.00000 0.00000 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00003 0.00000 67 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 68 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 69 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 70 3S -0.00014 0.00001 0.00002 0.00013 0.00000 71 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 72 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 73 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 81 2S -0.00001 0.00011 0.00000 0.00006 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00002 0.00000 0.00000 0.00001 0.00001 88 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 89 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 90 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 102 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00001 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 109 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 110 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 111 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00002 0.00000 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 122 16 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 123 2S -0.00028 0.00022 0.00037 0.00108 0.00043 124 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 125 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 126 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 127 3S -0.00156 0.00064 0.00018 0.00073 0.00027 128 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 129 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 130 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 131 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 132 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 133 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 136 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 138 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 139 18 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 140 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05493 32 2S -0.01338 0.32601 33 2PX 0.00000 0.00000 0.34895 34 2PY 0.00000 0.00000 0.00000 0.41139 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.39186 36 3S -0.03626 0.23449 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11485 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07561 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.09432 40 4XX -0.00092 -0.00901 0.00000 0.00000 0.00000 41 4YY -0.00146 0.00117 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00530 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00055 -0.00010 -0.00069 -0.00217 47 2S -0.00060 0.01175 0.00159 0.00980 0.03226 48 2PX -0.00008 0.00109 0.01558 -0.00035 0.01190 49 2PY -0.00064 0.00958 0.00035 -0.00036 0.02709 50 2PZ -0.00230 0.03309 0.00939 0.02653 0.03732 51 3S 0.00057 0.00549 0.00073 0.01080 0.01332 52 3PX 0.00019 -0.00087 0.02581 -0.00098 0.00536 53 3PY -0.00040 0.00362 -0.00025 0.00130 0.01498 54 3PZ -0.00061 0.01568 0.00447 0.00875 0.00074 55 4XX 0.00001 -0.00036 0.00004 -0.00019 -0.00062 56 4YY 0.00001 -0.00045 -0.00002 -0.00027 -0.00070 57 4ZZ -0.00012 0.00170 0.00041 0.00200 -0.00077 58 4XY -0.00001 0.00010 0.00035 0.00000 0.00029 59 4XZ -0.00002 0.00017 0.00110 0.00021 0.00021 60 4YZ -0.00014 0.00145 0.00028 -0.00003 0.00176 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00013 -0.00001 0.00019 0.00034 63 6 H 1S 0.00000 -0.00021 -0.00005 0.00000 -0.00066 64 2S 0.00026 -0.00353 -0.00095 0.00000 -0.01002 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00000 -0.00024 -0.00001 -0.00053 0.00006 71 3PX 0.00001 -0.00037 -0.00015 -0.00023 -0.00034 72 3PY -0.00001 -0.00005 0.00030 -0.00029 0.00025 73 3PZ 0.00000 -0.00029 -0.00014 -0.00013 0.00002 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00001 0.00005 0.00004 0.00005 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 -0.00009 0.00020 0.00001 0.00006 84 2PX 0.00000 0.00003 0.00187 0.00027 0.00077 85 2PY 0.00000 -0.00002 0.00023 -0.00001 0.00006 86 2PZ 0.00000 0.00007 0.00122 0.00012 0.00032 87 3S 0.00014 -0.00004 0.00261 0.00094 -0.00004 88 3PX 0.00009 -0.00126 0.00616 0.00128 0.00484 89 3PY 0.00000 -0.00033 0.00210 0.00017 0.00095 90 3PZ 0.00002 0.00072 0.00580 0.00057 0.00028 91 4XX 0.00000 0.00003 0.00008 0.00002 0.00007 92 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 93 4ZZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 94 4XY 0.00000 0.00001 0.00002 0.00000 0.00001 95 4XZ 0.00000 0.00003 0.00011 0.00001 0.00003 96 4YZ 0.00000 0.00001 0.00001 0.00000 0.00000 97 10 H 1S 0.00000 -0.00002 -0.00004 0.00000 -0.00005 98 2S 0.00003 -0.00061 -0.00176 -0.00001 -0.00193 99 11 H 1S -0.00197 0.03104 0.00168 0.09663 0.00025 100 2S -0.00122 0.01265 0.00087 0.06397 -0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00002 0.00000 0.00006 0.00000 103 13 C 1S 0.00000 -0.00020 -0.00048 -0.00024 -0.00060 104 2S -0.00020 0.00515 0.00949 0.00422 0.01170 105 2PX -0.00064 0.01324 0.00745 0.00781 0.02214 106 2PY -0.00019 0.00380 0.00741 -0.00061 0.00603 107 2PZ -0.00062 0.01221 0.01972 0.00705 0.00976 108 3S 0.00028 0.00640 0.00840 0.01039 0.01788 109 3PX -0.00067 0.01063 -0.00107 0.00493 0.01371 110 3PY -0.00022 0.00175 0.00521 0.00043 0.00356 111 3PZ -0.00061 0.01010 0.01285 0.00454 -0.00081 112 4XX -0.00001 0.00020 -0.00058 0.00027 0.00081 113 4YY 0.00000 -0.00018 -0.00015 -0.00006 -0.00016 114 4ZZ -0.00001 0.00030 0.00102 0.00026 -0.00066 115 4XY -0.00003 0.00045 0.00019 0.00003 0.00068 116 4XZ -0.00007 0.00120 0.00038 0.00065 0.00044 117 4YZ -0.00003 0.00043 0.00066 0.00003 0.00025 118 14 H 1S 0.00000 -0.00014 -0.00004 0.00000 -0.00050 119 2S 0.00018 -0.00271 0.00023 -0.00011 -0.00843 120 15 H 1S 0.00000 -0.00018 -0.00038 -0.00001 -0.00009 121 2S 0.00017 -0.00314 -0.00668 -0.00010 -0.00069 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 -0.00002 -0.00002 -0.00008 -0.00002 124 2PX 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 125 2PY 0.00000 -0.00011 -0.00011 -0.00027 -0.00006 126 2PZ 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 127 3S -0.00001 -0.00053 0.00050 -0.00351 -0.00080 128 3PX 0.00000 -0.00025 0.00003 -0.00004 -0.00033 129 3PY 0.00009 -0.00230 -0.00058 -0.00465 -0.00096 130 3PZ 0.00000 -0.00033 0.00000 -0.00042 0.00003 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00001 0.00000 0.00002 0.00001 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00001 0.00001 0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00008 0.00000 0.00015 0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00006 0.00021 0.00010 0.00001 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00007 -0.00041 0.00000 0.00000 162 3PX 0.00000 -0.00021 -0.00135 -0.00002 -0.00006 163 3PY 0.00000 0.00000 0.00001 -0.00001 0.00000 164 3PZ 0.00000 -0.00002 -0.00019 0.00000 0.00006 165 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00002 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.29353 37 3PX 0.00000 0.13459 38 3PY 0.00000 0.00000 0.05435 39 3PZ 0.00000 0.00000 0.00000 0.08688 40 4XX -0.00634 0.00000 0.00000 0.00000 0.00127 41 4YY 0.00257 0.00000 0.00000 0.00000 -0.00013 42 4ZZ -0.00501 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00073 0.00003 -0.00067 -0.00155 0.00001 47 2S 0.01369 -0.00012 0.00768 0.01812 -0.00053 48 2PX 0.00012 0.02858 -0.00075 0.00651 0.00006 49 2PY 0.00626 -0.00001 -0.00083 0.01220 -0.00020 50 2PZ 0.03439 0.00427 0.01065 0.00354 -0.00091 51 3S -0.01157 0.00067 0.00480 0.00209 -0.00040 52 3PX -0.00246 0.04680 -0.00117 0.00505 -0.00018 53 3PY 0.00205 -0.00111 0.00079 0.01102 -0.00046 54 3PZ 0.01608 0.00457 0.00413 0.00065 -0.00021 55 4XX -0.00084 -0.00011 -0.00027 -0.00018 0.00002 56 4YY -0.00065 -0.00014 -0.00054 -0.00048 -0.00001 57 4ZZ 0.00204 0.00052 0.00077 -0.00084 0.00001 58 4XY 0.00005 0.00034 0.00000 0.00009 0.00000 59 4XZ 0.00000 0.00069 0.00000 0.00003 0.00000 60 4YZ 0.00074 0.00003 0.00005 0.00010 -0.00005 61 5 H 1S 0.00011 0.00000 0.00005 0.00019 0.00000 62 2S 0.00160 -0.00013 0.00099 0.00242 0.00000 63 6 H 1S -0.00370 0.00035 -0.00008 -0.00328 0.00001 64 2S -0.01436 0.00090 -0.00023 -0.01419 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 66 2S -0.00003 -0.00021 -0.00001 -0.00009 0.00000 67 2PX 0.00006 -0.00027 0.00037 0.00001 0.00000 68 2PY -0.00004 -0.00041 0.00007 -0.00034 0.00000 69 2PZ -0.00007 -0.00043 0.00017 0.00000 0.00000 70 3S -0.00063 -0.00028 -0.00030 0.00002 0.00000 71 3PX 0.00011 -0.00120 0.00116 -0.00058 0.00001 72 3PY -0.00066 0.00185 -0.00036 0.00013 0.00000 73 3PZ -0.00048 -0.00121 0.00043 -0.00008 0.00003 74 4XX 0.00001 -0.00002 0.00003 0.00000 0.00000 75 4YY 0.00001 0.00001 0.00001 0.00000 0.00000 76 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 77 4XY 0.00000 0.00006 0.00002 0.00004 0.00000 78 4XZ 0.00000 -0.00002 0.00001 0.00000 0.00000 79 4YZ 0.00001 0.00006 0.00001 0.00001 0.00000 80 8 H 1S 0.00001 0.00004 -0.00001 0.00002 0.00000 81 2S 0.00013 0.00076 -0.00011 0.00058 0.00000 82 9 C 1S 0.00005 0.00000 -0.00001 -0.00008 0.00000 83 2S -0.00009 0.00035 0.00032 0.00091 0.00002 84 2PX -0.00022 0.00670 0.00053 0.00442 0.00007 85 2PY -0.00008 0.00092 0.00001 0.00082 0.00002 86 2PZ 0.00158 0.00586 0.00076 0.00060 0.00005 87 3S 0.00281 0.00467 0.00185 0.00257 0.00019 88 3PX -0.00116 0.00921 0.00120 0.00994 0.00050 89 3PY -0.00008 0.00428 -0.00005 0.00215 0.00013 90 3PZ 0.00366 0.01035 0.00121 -0.00078 0.00022 91 4XX 0.00050 0.00053 0.00019 0.00046 0.00000 92 4YY -0.00008 -0.00013 -0.00002 -0.00009 0.00000 93 4ZZ -0.00023 -0.00020 -0.00011 -0.00011 0.00000 94 4XY -0.00001 0.00005 0.00004 0.00003 0.00000 95 4XZ 0.00008 0.00028 0.00004 0.00003 0.00000 96 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 97 10 H 1S -0.00085 -0.00135 -0.00001 -0.00053 0.00000 98 2S -0.00506 -0.00782 -0.00004 -0.00547 -0.00003 99 11 H 1S 0.04211 0.00016 0.04339 0.00025 -0.00100 100 2S 0.02299 -0.00061 0.04211 -0.00009 -0.00193 101 12 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 102 2S 0.00022 0.00003 -0.00012 0.00001 0.00000 103 13 C 1S 0.00005 -0.00012 -0.00021 -0.00038 -0.00002 104 2S 0.00398 0.00415 0.00297 0.00604 0.00042 105 2PX 0.01012 -0.00083 0.00089 0.01048 -0.00061 106 2PY 0.00280 0.00414 -0.00148 0.00316 0.00035 107 2PZ 0.01394 0.00690 0.00184 -0.00057 0.00093 108 3S -0.00481 -0.00513 0.00621 0.01217 0.00131 109 3PX 0.00531 -0.00501 0.00062 0.00828 -0.00060 110 3PY 0.00027 0.00442 -0.00069 0.00153 0.00037 111 3PZ 0.00943 0.00661 0.00083 -0.00343 0.00097 112 4XX 0.00088 -0.00132 0.00038 0.00124 0.00005 113 4YY -0.00033 0.00012 -0.00035 -0.00033 -0.00003 114 4ZZ -0.00007 0.00173 0.00001 -0.00087 -0.00010 115 4XY 0.00016 0.00000 0.00014 0.00018 -0.00003 116 4XZ 0.00057 0.00000 0.00006 0.00000 -0.00003 117 4YZ 0.00022 0.00015 0.00011 0.00000 0.00001 118 14 H 1S -0.00280 0.00059 0.00001 -0.00303 -0.00001 119 2S -0.01128 0.00426 -0.00019 -0.01434 -0.00034 120 15 H 1S -0.00075 -0.00497 0.00025 -0.00047 0.00013 121 2S -0.00116 -0.01771 0.00063 0.00030 0.00093 122 16 C 1S 0.00000 0.00000 0.00004 0.00003 0.00000 123 2S -0.00029 -0.00019 -0.00092 -0.00047 0.00000 124 2PX 0.00030 0.00004 0.00112 -0.00065 0.00000 125 2PY -0.00115 -0.00077 -0.00110 -0.00094 -0.00001 126 2PZ -0.00023 -0.00017 0.00066 0.00002 0.00000 127 3S -0.00131 0.00307 -0.00620 -0.00390 -0.00008 128 3PX 0.00110 0.00056 0.00211 -0.00137 0.00000 129 3PY -0.00452 -0.00001 -0.00397 -0.00237 -0.00013 130 3PZ -0.00082 -0.00001 0.00054 0.00059 -0.00002 131 4XX -0.00002 0.00010 0.00000 -0.00002 0.00000 132 4YY 0.00002 -0.00010 0.00004 0.00003 0.00000 133 4ZZ 0.00001 -0.00008 -0.00003 0.00003 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00006 0.00000 135 4XZ -0.00001 0.00000 0.00002 0.00000 0.00000 136 4YZ 0.00004 0.00005 0.00002 0.00000 0.00000 137 17 H 1S 0.00005 0.00000 -0.00004 0.00007 0.00000 138 2S 0.00050 -0.00026 -0.00014 0.00109 0.00001 139 18 H 1S -0.00003 0.00020 -0.00011 0.00004 0.00000 140 2S -0.00016 0.00182 -0.00020 0.00028 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00001 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00012 -0.00004 0.00000 0.00000 147 3PX -0.00007 0.00007 -0.00023 0.00000 0.00000 148 3PY -0.00004 0.00013 0.00002 0.00002 0.00000 149 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 157 2S 0.00003 -0.00020 0.00002 -0.00005 0.00000 158 2PX -0.00041 -0.00134 -0.00007 -0.00013 0.00000 159 2PY -0.00001 0.00003 -0.00003 0.00000 0.00000 160 2PZ -0.00010 -0.00016 -0.00002 0.00014 0.00000 161 3S -0.00081 -0.00262 0.00001 -0.00035 0.00000 162 3PX -0.00356 -0.00698 -0.00044 -0.00073 0.00005 163 3PY -0.00006 0.00021 -0.00023 -0.00002 0.00000 164 3PZ -0.00072 -0.00104 -0.00009 0.00126 0.00001 165 4XX 0.00001 0.00023 0.00000 0.00002 0.00000 166 4YY 0.00002 -0.00004 0.00000 0.00000 0.00000 167 4ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 -0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00002 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00001 0.00003 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00004 0.00019 0.00001 0.00001 0.00000 177 3PX 0.00000 0.00011 -0.00007 0.00000 0.00000 178 3PY 0.00003 0.00052 0.00000 0.00001 0.00000 179 3PZ 0.00000 -0.00001 0.00000 0.00006 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00003 -0.00004 -0.00002 -0.00001 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00009 0.00008 0.00007 -0.00002 0.00000 41 42 43 44 45 41 4YY 0.00185 42 4ZZ -0.00028 0.00134 43 4XY 0.00000 0.00000 0.00038 44 4XZ 0.00000 0.00000 0.00000 0.00090 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 46 4 C 1S 0.00002 -0.00014 -0.00001 -0.00002 -0.00013 47 2S -0.00045 0.00189 0.00009 0.00017 0.00141 48 2PX -0.00001 0.00050 0.00029 0.00134 0.00027 49 2PY -0.00025 0.00199 0.00000 0.00012 -0.00004 50 2PZ -0.00035 -0.00092 0.00026 0.00019 0.00193 51 3S -0.00145 0.00253 0.00003 0.00004 0.00037 52 3PX -0.00002 0.00049 0.00021 0.00103 0.00002 53 3PY -0.00041 0.00106 -0.00001 -0.00002 -0.00001 54 3PZ -0.00028 -0.00076 0.00004 0.00003 0.00005 55 4XX 0.00000 -0.00002 0.00000 0.00000 -0.00004 56 4YY 0.00004 -0.00012 0.00000 -0.00002 0.00000 57 4ZZ -0.00017 0.00004 0.00000 0.00004 -0.00008 58 4XY 0.00000 -0.00002 0.00000 -0.00001 0.00000 59 4XZ -0.00004 0.00005 0.00002 -0.00003 -0.00001 60 4YZ 0.00001 -0.00009 0.00000 -0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00001 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00009 0.00000 0.00003 -0.00001 64 2S -0.00036 0.00050 0.00000 0.00013 -0.00004 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00002 0.00000 0.00000 0.00001 0.00001 71 3PX -0.00002 0.00004 0.00001 0.00005 0.00001 72 3PY 0.00003 -0.00003 0.00000 -0.00003 0.00000 73 3PZ -0.00001 0.00001 0.00001 0.00001 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00003 0.00000 84 2PX -0.00001 0.00001 0.00002 0.00011 0.00001 85 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 86 2PZ 0.00000 0.00000 0.00001 0.00002 0.00001 87 3S -0.00014 0.00001 0.00002 0.00013 0.00000 88 3PX -0.00024 0.00010 0.00004 0.00025 0.00006 89 3PY 0.00000 -0.00004 0.00000 0.00005 -0.00001 90 3PZ -0.00005 -0.00002 0.00004 0.00003 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 98 2S -0.00001 0.00011 0.00000 0.00006 0.00000 99 11 H 1S 0.00749 -0.00121 0.00018 0.00001 0.00002 100 2S 0.00678 -0.00286 0.00003 0.00000 0.00001 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00001 -0.00001 -0.00002 -0.00007 -0.00003 104 2S -0.00028 0.00022 0.00037 0.00108 0.00043 105 2PX -0.00027 0.00060 0.00020 0.00032 0.00066 106 2PY -0.00006 0.00030 0.00004 0.00059 0.00003 107 2PZ -0.00028 -0.00077 0.00058 0.00036 0.00028 108 3S -0.00156 0.00064 0.00018 0.00073 0.00027 109 3PX -0.00062 0.00079 0.00000 0.00000 0.00019 110 3PY -0.00036 0.00021 0.00009 0.00017 0.00005 111 3PZ -0.00059 -0.00074 0.00014 0.00000 0.00000 112 4XX -0.00002 -0.00009 -0.00001 0.00003 -0.00001 113 4YY 0.00002 -0.00003 0.00000 -0.00004 0.00000 114 4ZZ -0.00004 0.00005 -0.00002 -0.00001 -0.00002 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ -0.00002 -0.00002 0.00002 0.00002 0.00001 117 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00011 0.00000 0.00002 0.00000 119 2S -0.00014 0.00103 -0.00001 -0.00005 -0.00003 120 15 H 1S 0.00000 -0.00001 0.00000 0.00003 0.00000 121 2S -0.00012 -0.00025 -0.00002 0.00001 -0.00001 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00001 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00005 -0.00001 0.00003 -0.00001 0.00002 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00027 -0.00006 0.00004 0.00000 0.00003 128 3PX -0.00001 -0.00001 0.00000 0.00000 0.00001 129 3PY 0.00057 -0.00012 0.00010 -0.00006 0.00008 130 3PZ 0.00002 0.00001 0.00001 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00002 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05282 47 2S -0.01370 0.32755 48 2PX 0.00000 0.00000 0.35515 49 2PY 0.00000 0.00000 0.00000 0.41443 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40211 51 3S -0.02917 0.19680 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.12497 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07776 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.06992 55 4XX -0.00098 -0.00926 0.00000 0.00000 0.00000 56 4YY -0.00134 -0.00220 0.00000 0.00000 0.00000 57 4ZZ -0.00141 -0.00118 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00017 -0.00001 -0.00057 -0.00013 62 2S 0.00019 -0.00255 -0.00037 -0.00816 -0.00201 63 6 H 1S -0.00201 0.03151 0.01630 0.02420 0.05811 64 2S -0.00121 0.01248 0.01123 0.01527 0.03818 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001 70 3S 0.00000 -0.00015 -0.00017 -0.00004 -0.00040 71 3PX 0.00000 0.00000 -0.00053 -0.00022 -0.00056 72 3PY 0.00000 -0.00010 0.00037 0.00003 0.00002 73 3PZ 0.00000 -0.00019 -0.00080 -0.00008 -0.00077 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00002 0.00001 0.00001 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 -0.00001 0.00000 -0.00002 84 2PX 0.00000 -0.00001 -0.00002 0.00000 -0.00004 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 87 3S 0.00001 0.00008 -0.00033 0.00000 0.00017 88 3PX 0.00002 -0.00065 -0.00035 0.00000 -0.00157 89 3PY 0.00000 0.00000 0.00000 -0.00004 -0.00001 90 3PZ 0.00004 -0.00032 -0.00045 0.00000 0.00009 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00003 -0.00008 0.00000 0.00002 99 11 H 1S 0.00000 -0.00019 0.00000 -0.00048 -0.00026 100 2S 0.00019 -0.00279 0.00008 -0.00661 -0.00295 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00013 0.00000 0.00052 0.00003 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00004 -0.00006 0.00000 -0.00014 105 2PX 0.00000 -0.00006 0.00004 0.00000 -0.00026 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 -0.00018 -0.00015 0.00000 -0.00039 108 3S 0.00004 -0.00071 -0.00205 0.00001 -0.00159 109 3PX 0.00004 -0.00086 0.00011 0.00003 -0.00298 110 3PY 0.00000 0.00003 0.00004 0.00013 0.00007 111 3PZ 0.00012 -0.00201 -0.00037 -0.00001 -0.00290 112 4XX 0.00000 0.00000 -0.00001 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00004 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00014 0.00018 0.00002 0.00021 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 121 2S 0.00000 -0.00004 -0.00059 0.00000 0.00019 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 126 2PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00000 127 3S 0.00002 -0.00042 -0.00012 -0.00033 -0.00038 128 3PX 0.00001 -0.00016 -0.00001 -0.00039 0.00004 129 3PY 0.00001 -0.00023 0.00041 0.00008 -0.00088 130 3PZ 0.00001 -0.00023 0.00000 -0.00044 -0.00001 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00001 0.00010 -0.00001 -0.00002 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00003 0.00000 0.00001 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00003 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 -0.00015 0.00000 -0.00006 162 3PX 0.00000 -0.00007 -0.00015 0.00000 -0.00006 163 3PY 0.00000 0.00000 -0.00004 0.00000 -0.00001 164 3PZ 0.00000 -0.00004 -0.00005 -0.00001 0.00002 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00023 0.00000 0.00003 178 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 179 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00004 0.00000 0.00000 51 52 53 54 55 51 3S 0.23665 52 3PX 0.00000 0.14682 53 3PY 0.00000 0.00000 0.05806 54 3PZ 0.00000 0.00000 0.00000 0.05818 55 4XX -0.00540 0.00000 0.00000 0.00000 0.00073 56 4YY -0.00177 0.00000 0.00000 0.00000 0.00004 57 4ZZ 0.00011 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00414 0.00006 -0.00333 0.00017 0.00000 62 2S -0.01645 -0.00018 -0.01333 0.00033 0.00010 63 6 H 1S 0.04222 0.00788 0.00986 0.02403 -0.00036 64 2S 0.03625 0.00864 0.00743 0.01857 0.00032 65 7 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 66 2S 0.00000 -0.00029 -0.00003 -0.00023 0.00000 67 2PX -0.00010 -0.00048 -0.00026 -0.00085 0.00000 68 2PY -0.00008 0.00014 0.00002 0.00001 0.00000 69 2PZ -0.00011 -0.00123 -0.00039 -0.00083 0.00000 70 3S -0.00079 -0.00156 -0.00041 -0.00183 0.00000 71 3PX -0.00069 -0.00149 -0.00149 -0.00410 0.00000 72 3PY -0.00029 0.00180 0.00008 0.00119 0.00000 73 3PZ -0.00045 -0.00467 -0.00119 -0.00299 0.00001 74 4XX 0.00000 -0.00001 -0.00001 -0.00002 0.00000 75 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 76 4ZZ 0.00001 0.00006 0.00001 0.00005 0.00000 77 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 78 4XZ -0.00001 0.00000 -0.00001 -0.00001 0.00000 79 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 80 8 H 1S 0.00000 0.00001 0.00001 0.00001 0.00000 81 2S 0.00014 0.00029 0.00024 0.00042 0.00000 82 9 C 1S 0.00000 0.00002 0.00000 0.00002 0.00000 83 2S -0.00003 -0.00059 0.00000 -0.00062 0.00000 84 2PX 0.00036 -0.00051 0.00000 -0.00030 0.00000 85 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 86 2PZ 0.00011 -0.00063 0.00000 -0.00068 0.00000 87 3S 0.00047 -0.00225 0.00000 -0.00168 0.00000 88 3PX 0.00174 -0.00125 0.00000 -0.00234 0.00000 89 3PY 0.00000 0.00000 -0.00020 -0.00001 0.00000 90 3PZ 0.00066 -0.00273 0.00000 -0.00122 -0.00003 91 4XX -0.00004 0.00004 0.00000 -0.00005 0.00000 92 4YY 0.00000 -0.00003 0.00000 -0.00002 0.00000 93 4ZZ 0.00007 0.00008 0.00000 0.00014 0.00000 94 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 4XZ 0.00000 0.00008 0.00000 0.00008 0.00000 96 4YZ 0.00000 0.00000 -0.00002 0.00000 0.00000 97 10 H 1S 0.00002 -0.00006 0.00002 -0.00001 0.00000 98 2S 0.00022 -0.00057 0.00020 -0.00001 0.00000 99 11 H 1S -0.00397 0.00003 -0.00003 -0.00158 0.00000 100 2S -0.01341 0.00029 -0.00224 -0.00516 0.00000 101 12 H 1S 0.00014 0.00000 0.00034 -0.00001 0.00000 102 2S 0.00203 -0.00002 0.00381 0.00011 0.00000 103 13 C 1S 0.00002 0.00006 0.00000 0.00005 0.00000 104 2S -0.00047 -0.00094 -0.00004 -0.00079 0.00000 105 2PX 0.00037 0.00033 -0.00004 0.00003 0.00000 106 2PY -0.00002 0.00002 0.00017 -0.00003 0.00000 107 2PZ -0.00145 -0.00148 -0.00017 -0.00112 0.00001 108 3S 0.00196 -0.00722 -0.00019 0.00182 0.00005 109 3PX 0.00125 -0.00006 -0.00003 -0.00127 0.00003 110 3PY 0.00007 0.00009 0.00107 0.00000 0.00000 111 3PZ -0.00137 -0.00113 -0.00025 -0.00149 0.00014 112 4XX -0.00003 -0.00023 -0.00001 0.00016 0.00000 113 4YY -0.00007 0.00001 0.00000 -0.00010 0.00000 114 4ZZ 0.00018 0.00049 0.00002 0.00005 0.00000 115 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 116 4XZ 0.00002 0.00000 0.00000 0.00008 0.00000 117 4YZ 0.00000 0.00000 -0.00005 0.00000 0.00000 118 14 H 1S 0.00005 0.00007 0.00004 0.00006 0.00000 119 2S 0.00085 0.00129 0.00040 0.00019 0.00000 120 15 H 1S -0.00013 -0.00083 -0.00001 0.00002 0.00000 121 2S -0.00096 -0.00342 -0.00002 0.00000 0.00000 122 16 C 1S 0.00002 0.00001 0.00001 0.00001 0.00000 123 2S -0.00038 -0.00025 -0.00015 -0.00013 0.00000 124 2PX -0.00067 -0.00013 -0.00021 -0.00049 0.00000 125 2PY -0.00021 0.00023 0.00009 -0.00050 0.00000 126 2PZ -0.00082 -0.00037 -0.00079 -0.00015 0.00000 127 3S -0.00472 -0.00083 -0.00209 -0.00150 0.00002 128 3PX -0.00270 0.00002 -0.00093 -0.00135 0.00000 129 3PY -0.00122 0.00171 -0.00003 -0.00233 0.00000 130 3PZ -0.00310 -0.00033 -0.00223 -0.00045 0.00002 131 4XX -0.00001 0.00002 -0.00005 -0.00002 0.00000 132 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 133 4ZZ 0.00003 -0.00001 0.00002 0.00006 0.00000 134 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 135 4XZ -0.00003 0.00000 -0.00002 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00000 137 17 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 138 2S 0.00032 0.00000 0.00031 0.00023 0.00000 139 18 H 1S 0.00004 0.00007 -0.00002 0.00004 0.00000 140 2S 0.00062 0.00138 -0.00036 -0.00003 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00001 0.00001 0.00000 0.00001 0.00000 143 2PX 0.00001 0.00006 0.00001 0.00003 0.00000 144 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 145 2PZ -0.00001 0.00007 0.00000 0.00001 0.00000 146 3S 0.00005 -0.00003 0.00000 0.00006 0.00000 147 3PX 0.00010 0.00072 0.00007 0.00039 0.00000 148 3PY 0.00009 -0.00021 -0.00002 0.00002 0.00000 149 3PZ -0.00006 0.00090 0.00005 0.00010 0.00000 150 4XX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 -0.00009 0.00000 -0.00004 0.00000 158 2PX 0.00012 -0.00009 -0.00001 0.00012 0.00000 159 2PY 0.00000 -0.00003 -0.00001 -0.00001 0.00000 160 2PZ 0.00015 0.00008 -0.00003 0.00015 0.00000 161 3S -0.00009 -0.00141 -0.00002 -0.00037 0.00000 162 3PX 0.00108 0.00001 -0.00010 0.00099 0.00001 163 3PY 0.00004 -0.00038 -0.00009 -0.00013 0.00000 164 3PZ 0.00114 0.00081 -0.00014 0.00065 0.00001 165 4XX 0.00001 0.00001 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00003 0.00000 -0.00001 0.00000 167 4ZZ -0.00001 0.00003 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00004 0.00000 0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00007 0.00000 -0.00001 0.00000 173 2PX 0.00000 -0.00005 0.00000 -0.00001 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00040 -0.00002 -0.00009 0.00000 177 3PX 0.00002 0.00174 0.00003 0.00031 0.00000 178 3PY 0.00003 0.00024 -0.00004 0.00005 0.00000 179 3PZ 0.00003 0.00002 0.00002 0.00000 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 0.00011 0.00000 0.00004 0.00000 188 23 H 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 189 2S -0.00022 0.00020 -0.00001 -0.00002 0.00000 56 57 58 59 60 56 4YY 0.00115 57 4ZZ -0.00018 0.00110 58 4XY 0.00000 0.00000 0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00070 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 61 5 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 62 2S -0.00017 0.00015 0.00009 0.00000 0.00029 63 6 H 1S -0.00080 0.00181 0.00071 0.00150 0.00268 64 2S -0.00130 0.00240 0.00016 0.00026 0.00061 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 3S 0.00001 0.00000 0.00000 0.00000 0.00001 71 3PX 0.00000 0.00001 0.00000 0.00000 -0.00001 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00001 0.00000 0.00001 0.00001 74 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00000 0.00000 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 86 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 87 3S -0.00002 0.00006 0.00000 0.00002 0.00000 88 3PX -0.00003 0.00014 0.00000 0.00005 0.00000 89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000 90 3PZ -0.00004 0.00012 0.00000 0.00010 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 99 11 H 1S 0.00009 -0.00003 0.00000 0.00000 0.00006 100 2S 0.00098 -0.00058 0.00001 -0.00001 0.00016 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00001 0.00000 105 2PX 0.00000 0.00003 0.00000 0.00002 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00004 0.00000 0.00004 0.00000 108 3S -0.00012 0.00023 0.00000 0.00007 -0.00001 109 3PX -0.00008 0.00023 0.00000 0.00004 -0.00001 110 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 111 3PZ -0.00013 0.00024 0.00000 0.00016 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 -0.00001 -0.00003 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00003 -0.00003 -0.00002 0.00001 -0.00001 128 3PX -0.00001 0.00002 0.00000 0.00000 -0.00002 129 3PY 0.00004 -0.00006 0.00000 -0.00001 0.00000 130 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21724 62 2S 0.11525 0.16429 63 6 H 1S -0.00001 -0.00090 0.21724 64 2S -0.00090 -0.00524 0.11525 0.16429 65 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05261 66 2S 0.00000 0.00001 0.00000 0.00000 -0.01388 67 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 68 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 2PZ 0.00000 0.00005 0.00000 -0.00001 0.00000 70 3S -0.00001 -0.00029 0.00000 0.00012 -0.03169 71 3PX 0.00003 0.00045 0.00000 -0.00010 0.00000 72 3PY 0.00001 0.00014 0.00000 0.00017 0.00000 73 3PZ -0.00004 -0.00034 0.00001 0.00006 0.00000 74 4XX 0.00000 0.00000 0.00000 0.00000 -0.00098 75 4YY 0.00000 0.00000 0.00000 0.00000 -0.00136 76 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00119 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00228 81 2S 0.00000 -0.00010 0.00000 0.00001 -0.00156 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S 0.00000 0.00000 0.00000 0.00001 -0.00066 84 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 85 2PY 0.00000 0.00000 0.00000 0.00000 -0.00298 86 2PZ 0.00000 -0.00001 0.00000 0.00005 0.00000 87 3S 0.00000 0.00012 -0.00001 -0.00029 0.00022 88 3PX 0.00000 -0.00010 0.00003 0.00045 0.00000 89 3PY 0.00000 0.00017 0.00001 0.00014 -0.00027 90 3PZ 0.00001 0.00006 -0.00004 -0.00034 0.00000 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY 0.00000 0.00000 0.00000 0.00000 -0.00028 93 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00001 0.00000 -0.00010 0.00025 99 11 H 1S 0.00000 0.00000 -0.00002 -0.00105 0.00000 100 2S 0.00000 -0.00014 -0.00108 -0.00576 0.00000 101 12 H 1S -0.00002 -0.00105 0.00000 0.00000 0.00000 102 2S -0.00108 -0.00576 0.00000 -0.00014 0.00001 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00008 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00013 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00027 0.00000 108 3S 0.00000 0.00001 0.00008 0.00142 0.00000 109 3PX 0.00000 -0.00003 0.00010 0.00127 0.00000 110 3PY 0.00000 -0.00001 0.00002 0.00016 0.00000 111 3PZ 0.00000 -0.00009 0.00012 0.00196 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00002 0.00000 -0.00018 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 -0.00006 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00008 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00013 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.00008 0.00142 0.00000 0.00001 0.00002 128 3PX 0.00010 0.00127 0.00000 -0.00003 0.00005 129 3PY 0.00002 0.00016 0.00000 -0.00001 0.00000 130 3PZ 0.00012 0.00196 0.00000 -0.00009 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 143 2PX 0.00000 0.00000 0.00000 0.00000 -0.00023 144 2PY 0.00000 0.00000 0.00000 0.00000 -0.00005 145 2PZ 0.00000 0.00003 0.00000 0.00000 -0.00013 146 3S 0.00000 0.00019 0.00000 -0.00001 0.00037 147 3PX -0.00001 0.00014 0.00000 0.00000 -0.00205 148 3PY 0.00000 0.00000 0.00000 0.00000 -0.00079 149 3PZ -0.00002 0.00013 0.00000 -0.00001 -0.00126 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 151 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 152 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00002 153 4XY 0.00000 0.00000 0.00000 0.00000 -0.00007 154 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00016 155 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 161 3S 0.00000 -0.00001 0.00000 0.00019 -0.00001 162 3PX 0.00000 0.00000 -0.00001 0.00014 0.00003 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00012 164 3PZ 0.00000 -0.00001 -0.00002 0.00013 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 -0.00001 0.00010 177 3PX 0.00001 0.00008 0.00001 0.00008 0.00029 178 3PY 0.00000 0.00005 0.00000 0.00005 0.00003 179 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00009 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00001 0.00008 0.00001 0.00008 -0.00001 66 67 68 69 70 66 2S 0.33256 67 2PX 0.00000 0.35371 68 2PY 0.00000 0.00000 0.42805 69 2PZ 0.00000 0.00000 0.00000 0.37249 70 3S 0.22154 0.00000 0.00000 0.00000 0.29974 71 3PX 0.00000 0.10356 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.06761 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.08662 0.00000 74 4XX -0.00823 0.00000 0.00000 0.00000 -0.00569 75 4YY -0.00089 0.00000 0.00000 0.00000 -0.00013 76 4ZZ -0.00395 0.00000 0.00000 0.00000 -0.00315 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.03690 0.00793 0.03847 0.05132 0.05109 81 2S 0.01878 0.00288 0.02289 0.03191 0.03020 82 9 C 1S -0.00066 0.00000 -0.00298 0.00000 0.00022 83 2S 0.01406 0.00000 0.04391 0.00000 0.00850 84 2PX 0.00000 0.01689 0.00000 0.00000 0.00000 85 2PY 0.04390 0.00000 0.10306 0.00000 0.03419 86 2PZ 0.00000 0.00000 0.00000 0.01345 0.00000 87 3S 0.00850 0.00000 0.03420 0.00000 -0.02067 88 3PX 0.00000 0.02495 0.00000 0.00000 0.00000 89 3PY 0.01059 0.00000 0.01765 0.00000 -0.00416 90 3PZ 0.00000 0.00000 0.00000 0.02001 0.00000 91 4XX -0.00058 0.00000 -0.00161 0.00000 -0.00086 92 4YY 0.00372 0.00000 0.00305 0.00000 0.00373 93 4ZZ -0.00072 0.00000 -0.00139 0.00000 -0.00221 94 4XY 0.00000 0.00216 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00225 0.00000 97 10 H 1S -0.00021 -0.00002 -0.00048 0.00001 -0.00438 98 2S -0.00404 -0.00034 -0.00663 -0.00022 -0.01600 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 100 2S 0.00001 0.00000 0.00004 0.00000 0.00040 101 12 H 1S 0.00000 -0.00001 -0.00001 0.00000 -0.00045 102 2S -0.00014 -0.00057 -0.00047 -0.00021 -0.00292 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 -0.00006 105 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00015 106 2PY 0.00000 0.00000 0.00000 0.00000 -0.00004 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 108 3S -0.00005 -0.00069 0.00006 -0.00003 -0.00107 109 3PX 0.00000 -0.00016 -0.00001 0.00000 -0.00023 110 3PY 0.00001 0.00000 -0.00002 0.00001 -0.00032 111 3PZ 0.00001 0.00003 0.00000 -0.00005 0.00008 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00002 119 2S 0.00002 0.00008 -0.00003 -0.00002 0.00031 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00001 0.00000 0.00000 0.00004 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 123 2S 0.00000 -0.00003 0.00000 0.00000 -0.00039 124 2PX -0.00002 -0.00009 0.00000 0.00000 -0.00103 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 126 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 127 3S -0.00057 -0.00076 -0.00002 -0.00003 -0.00286 128 3PX -0.00086 -0.00006 -0.00002 -0.00005 -0.00331 129 3PY 0.00001 0.00006 -0.00012 0.00000 0.00010 130 3PZ -0.00002 -0.00003 0.00000 -0.00015 -0.00013 131 4XX 0.00000 0.00002 0.00000 0.00000 0.00014 132 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 133 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00003 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00045 138 2S -0.00009 -0.00046 0.00000 0.00016 -0.00210 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001 140 2S 0.00002 0.00011 0.00000 0.00001 0.00046 141 19 O 1S -0.00007 -0.00042 -0.00007 -0.00030 0.00133 142 2S 0.00123 0.00793 0.00179 0.00540 -0.02021 143 2PX 0.01163 0.01476 0.00636 0.01937 0.00349 144 2PY 0.00233 0.00492 -0.00073 0.00370 0.00289 145 2PZ 0.00563 0.02017 0.00360 0.00309 0.00684 146 3S -0.00405 0.00779 -0.00266 0.00958 -0.06295 147 3PX 0.02126 0.00872 0.00721 0.01956 0.00095 148 3PY 0.00710 0.00656 -0.00457 0.00651 0.00839 149 3PZ 0.01050 0.02145 0.00438 -0.00174 0.01610 150 4XX 0.00082 -0.00105 0.00079 0.00109 0.00153 151 4YY 0.00013 0.00047 0.00000 0.00044 0.00058 152 4ZZ 0.00024 0.00134 0.00049 -0.00045 0.00101 153 4XY 0.00081 0.00074 0.00022 0.00104 0.00017 154 4XZ 0.00148 0.00068 0.00040 0.00008 0.00042 155 4YZ 0.00045 0.00134 0.00014 0.00010 0.00017 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00013 157 2S -0.00003 -0.00003 -0.00007 -0.00003 0.00200 158 2PX -0.00004 0.00007 -0.00016 -0.00005 -0.00074 159 2PY -0.00017 -0.00008 -0.00034 -0.00005 -0.00427 160 2PZ 0.00001 -0.00008 -0.00013 0.00003 0.00027 161 3S -0.00010 -0.00115 0.00120 -0.00084 0.01262 162 3PX -0.00090 0.00052 -0.00165 -0.00102 -0.00356 163 3PY -0.00335 -0.00153 -0.00361 -0.00042 -0.01640 164 3PZ 0.00029 -0.00155 -0.00159 -0.00018 0.00197 165 4XX 0.00000 -0.00001 -0.00004 0.00002 0.00004 166 4YY -0.00003 -0.00001 -0.00006 0.00001 -0.00062 167 4ZZ 0.00000 0.00002 -0.00002 0.00000 -0.00011 168 4XY 0.00002 0.00002 0.00012 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00001 0.00001 0.00006 0.00000 -0.00001 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00007 172 2S -0.00017 -0.00052 -0.00020 0.00001 -0.00077 173 2PX -0.00050 -0.00057 -0.00023 -0.00040 -0.00349 174 2PY -0.00005 -0.00033 -0.00001 -0.00024 0.00049 175 2PZ -0.00019 -0.00046 -0.00005 0.00001 -0.00159 176 3S -0.00108 -0.00375 -0.00142 -0.00004 0.00114 177 3PX -0.00351 0.00031 -0.00101 -0.00346 -0.00871 178 3PY -0.00050 -0.00201 -0.00009 -0.00105 0.00058 179 3PZ -0.00101 -0.00139 -0.00016 0.00004 -0.00128 180 4XX 0.00003 0.00016 -0.00002 0.00008 -0.00025 181 4YY -0.00002 -0.00007 0.00000 -0.00003 -0.00017 182 4ZZ 0.00002 0.00010 -0.00001 0.00001 0.00033 183 4XY 0.00001 0.00001 0.00000 0.00002 0.00002 184 4XZ 0.00002 0.00013 0.00001 0.00003 0.00006 185 4YZ 0.00000 0.00006 0.00000 0.00000 0.00002 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 187 2S -0.00004 0.00100 0.00005 -0.00012 -0.00222 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 189 2S 0.00018 0.00049 0.00002 0.00017 0.00178 71 72 73 74 75 71 3PX 0.12473 72 3PY 0.00000 0.05430 73 3PZ 0.00000 0.00000 0.08174 74 4XX 0.00000 0.00000 0.00000 0.00257 75 4YY 0.00000 0.00000 0.00000 -0.00022 0.00122 76 4ZZ 0.00000 0.00000 0.00000 -0.00017 -0.00012 77 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00330 0.01136 0.02349 -0.00138 -0.00041 81 2S -0.00079 0.00771 0.02377 -0.00261 -0.00056 82 9 C 1S 0.00000 -0.00027 0.00000 0.00000 -0.00028 83 2S 0.00000 0.01059 0.00000 -0.00058 0.00372 84 2PX 0.02495 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00000 0.01765 0.00000 -0.00161 0.00305 86 2PZ 0.00000 0.00000 0.02001 0.00000 0.00000 87 3S 0.00000 -0.00416 0.00000 -0.00086 0.00373 88 3PX 0.03516 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00160 0.00000 -0.00173 0.00134 90 3PZ 0.00000 0.00000 0.02759 0.00000 0.00000 91 4XX 0.00000 -0.00173 0.00000 0.00004 -0.00004 92 4YY 0.00000 0.00134 0.00000 -0.00004 -0.00006 93 4ZZ 0.00000 -0.00081 0.00000 0.00000 -0.00004 94 4XY 0.00129 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00098 0.00000 0.00000 97 10 H 1S -0.00015 -0.00396 0.00001 0.00000 0.00001 98 2S -0.00044 -0.00968 0.00022 0.00021 -0.00032 99 11 H 1S 0.00000 0.00003 0.00000 0.00000 0.00000 100 2S 0.00007 0.00037 0.00002 0.00000 0.00000 101 12 H 1S -0.00066 0.00017 -0.00012 0.00000 0.00000 102 2S -0.00300 0.00034 -0.00089 -0.00003 0.00005 103 13 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 104 2S -0.00045 0.00004 -0.00001 0.00000 0.00000 105 2PX -0.00059 -0.00006 -0.00002 0.00000 0.00000 106 2PY -0.00004 -0.00001 -0.00001 0.00000 0.00000 107 2PZ 0.00003 0.00000 -0.00002 0.00000 0.00000 108 3S -0.00499 0.00095 -0.00021 -0.00001 0.00000 109 3PX -0.00060 -0.00019 -0.00001 0.00002 -0.00001 110 3PY 0.00039 -0.00007 -0.00001 0.00000 0.00000 111 3PZ 0.00016 -0.00002 -0.00026 0.00000 0.00000 112 4XX 0.00003 0.00000 0.00000 0.00000 0.00000 113 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 115 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00001 -0.00003 0.00000 0.00000 0.00000 119 2S 0.00085 -0.00059 -0.00014 0.00000 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00029 0.00001 0.00002 0.00000 0.00000 122 16 C 1S 0.00004 0.00000 0.00000 0.00000 0.00000 123 2S -0.00054 -0.00001 -0.00004 0.00000 0.00000 124 2PX -0.00093 -0.00007 -0.00012 0.00001 0.00000 125 2PY -0.00001 -0.00005 0.00000 0.00000 0.00000 126 2PZ -0.00001 0.00000 -0.00009 0.00000 0.00000 127 3S -0.00326 -0.00007 -0.00021 0.00002 0.00000 128 3PX 0.00013 -0.00011 -0.00021 0.00011 0.00001 129 3PY 0.00014 -0.00044 0.00001 0.00000 0.00000 130 3PZ -0.00007 0.00000 -0.00061 0.00001 0.00000 131 4XX 0.00044 0.00001 0.00003 0.00000 0.00000 132 4YY -0.00009 0.00000 0.00000 0.00000 0.00000 133 4ZZ -0.00011 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00048 -0.00014 0.00009 0.00000 0.00000 138 2S -0.00172 -0.00058 0.00049 -0.00004 0.00000 139 18 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000 140 2S 0.00124 0.00011 0.00012 0.00000 0.00000 141 19 O 1S 0.00029 -0.00027 0.00044 -0.00004 0.00000 142 2S -0.00428 0.00287 -0.00588 0.00111 -0.00019 143 2PX 0.00051 0.00069 0.00347 -0.00088 -0.00052 144 2PY -0.00129 0.00461 0.00029 0.00079 0.00017 145 2PZ 0.00776 0.00155 -0.00120 0.00394 -0.00025 146 3S -0.01156 0.00244 -0.01076 0.00123 -0.00005 147 3PX -0.00193 -0.00011 0.00196 -0.00176 -0.00162 148 3PY -0.00310 0.01104 0.00114 0.00111 -0.00053 149 3PZ 0.00886 0.00298 -0.00697 0.00637 -0.00071 150 4XX -0.00127 0.00052 0.00103 -0.00004 -0.00001 151 4YY -0.00036 -0.00023 0.00029 0.00008 -0.00004 152 4ZZ 0.00207 0.00016 -0.00055 0.00009 0.00000 153 4XY 0.00001 0.00020 0.00006 -0.00006 0.00000 154 4XZ 0.00000 0.00004 0.00005 -0.00001 -0.00003 155 4YZ 0.00020 0.00012 0.00001 0.00018 0.00000 156 20 O 1S 0.00000 -0.00014 -0.00001 0.00000 0.00000 157 2S 0.00009 0.00147 0.00034 0.00000 0.00000 158 2PX 0.00019 -0.00020 -0.00007 0.00000 0.00001 159 2PY 0.00105 -0.00423 0.00087 0.00000 0.00002 160 2PZ -0.00124 -0.00151 -0.00029 0.00000 0.00001 161 3S -0.00127 0.00962 -0.00039 -0.00004 0.00013 162 3PX -0.00142 0.00009 -0.00098 -0.00006 0.00010 163 3PY 0.00199 -0.01059 0.00302 -0.00001 0.00038 164 3PZ -0.00482 -0.00484 -0.00248 0.00005 0.00007 165 4XX -0.00009 -0.00019 0.00016 0.00000 0.00000 166 4YY 0.00005 -0.00056 0.00015 0.00000 0.00000 167 4ZZ 0.00011 -0.00017 -0.00006 0.00000 0.00000 168 4XY 0.00001 0.00010 0.00000 0.00000 0.00001 169 4XZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 170 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 171 21 C 1S 0.00024 0.00007 -0.00002 0.00000 0.00000 172 2S -0.00343 -0.00115 0.00097 0.00004 -0.00001 173 2PX -0.00246 -0.00025 -0.00079 0.00014 -0.00003 174 2PY -0.00178 -0.00087 -0.00083 0.00003 0.00000 175 2PZ -0.00220 0.00017 0.00003 0.00005 -0.00001 176 3S -0.00718 -0.00271 0.00295 0.00005 -0.00010 177 3PX 0.00157 0.00029 -0.00415 0.00006 -0.00021 178 3PY -0.00176 0.00005 -0.00046 -0.00002 0.00003 179 3PZ -0.00325 -0.00026 -0.00045 0.00043 -0.00006 180 4XX 0.00049 0.00008 0.00008 -0.00001 0.00000 181 4YY -0.00061 0.00004 -0.00019 0.00000 0.00000 182 4ZZ 0.00059 -0.00007 0.00004 0.00000 0.00000 183 4XY -0.00015 -0.00008 -0.00007 0.00000 0.00000 184 4XZ 0.00008 -0.00003 0.00001 0.00002 0.00000 185 4YZ 0.00010 -0.00002 0.00000 0.00001 0.00000 186 22 H 1S 0.00032 0.00003 0.00001 0.00000 0.00000 187 2S 0.00603 0.00084 -0.00068 -0.00023 0.00000 188 23 H 1S 0.00022 -0.00007 0.00011 0.00000 0.00000 189 2S 0.00190 -0.00023 0.00034 0.00004 0.00001 76 77 78 79 80 76 4ZZ 0.00177 77 4XY 0.00000 0.00157 78 4XZ 0.00000 0.00000 0.00159 79 4YZ 0.00000 0.00000 0.00000 0.00181 80 8 H 1S 0.00210 0.00064 0.00044 0.00359 0.21512 81 2S 0.00337 0.00014 0.00008 0.00064 0.10465 82 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 83 2S -0.00072 0.00000 0.00000 0.00000 -0.00021 84 2PX 0.00000 0.00216 0.00000 0.00000 -0.00002 85 2PY -0.00139 0.00000 0.00000 0.00000 -0.00048 86 2PZ 0.00000 0.00000 0.00000 0.00225 0.00001 87 3S -0.00221 0.00000 0.00000 0.00000 -0.00438 88 3PX 0.00000 0.00129 0.00000 0.00000 -0.00015 89 3PY -0.00081 0.00000 0.00000 0.00000 -0.00396 90 3PZ 0.00000 0.00000 0.00000 0.00098 0.00001 91 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 92 4YY -0.00004 0.00000 0.00000 0.00000 0.00001 93 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00001 94 4XY 0.00000 -0.00001 0.00000 0.00000 0.00001 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00004 97 10 H 1S 0.00001 0.00001 0.00000 0.00004 0.00000 98 2S 0.00033 0.00001 0.00001 0.00022 -0.00011 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S -0.00001 0.00000 0.00000 0.00001 -0.00013 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00001 -0.00001 0.00000 0.00000 0.00002 109 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 110 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S 0.00001 0.00000 0.00001 0.00000 -0.00035 128 3PX -0.00002 0.00000 0.00000 0.00000 -0.00019 129 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 130 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00002 0.00000 0.00002 0.00000 0.00064 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S -0.00001 -0.00005 -0.00009 -0.00003 0.00000 142 2S 0.00021 0.00087 0.00166 0.00057 -0.00005 143 2PX 0.00162 0.00035 0.00279 0.00102 -0.00002 144 2PY 0.00032 0.00028 0.00123 0.00016 -0.00001 145 2PZ -0.00069 0.00138 0.00027 0.00003 -0.00014 146 3S 0.00061 0.00101 0.00119 0.00077 -0.00231 147 3PX 0.00391 -0.00001 0.00080 0.00057 0.00014 148 3PY 0.00066 0.00077 0.00085 0.00048 -0.00014 149 3PZ -0.00229 0.00089 -0.00001 0.00000 -0.00334 150 4XX 0.00005 0.00002 0.00001 -0.00002 0.00002 151 4YY 0.00003 0.00002 0.00010 0.00001 0.00000 152 4ZZ -0.00003 0.00002 -0.00002 -0.00001 0.00005 153 4XY 0.00004 0.00000 0.00011 -0.00003 0.00001 154 4XZ 0.00000 0.00003 0.00007 0.00000 0.00005 155 4YZ -0.00003 -0.00002 0.00002 0.00000 0.00001 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 160 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 3S -0.00001 -0.00002 -0.00004 0.00002 0.00001 162 3PX 0.00010 0.00006 0.00000 0.00008 0.00002 163 3PY -0.00004 0.00008 -0.00004 0.00013 0.00003 164 3PZ -0.00003 0.00006 0.00000 -0.00001 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00002 0.00001 0.00002 0.00000 173 2PX 0.00003 0.00007 0.00008 0.00005 0.00000 174 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 175 2PZ 0.00001 0.00002 0.00002 0.00001 0.00000 176 3S 0.00006 0.00006 -0.00004 0.00007 0.00014 177 3PX 0.00050 0.00013 0.00005 0.00004 0.00027 178 3PY -0.00001 -0.00008 -0.00009 -0.00004 0.00014 179 3PZ -0.00011 0.00001 0.00000 0.00000 -0.00003 180 4XX 0.00001 0.00001 0.00002 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00009 0.00002 0.00001 -0.00001 0.00002 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S -0.00007 -0.00001 -0.00002 0.00000 -0.00001 81 82 83 84 85 81 2S 0.14253 82 9 C 1S 0.00025 2.05261 83 2S -0.00404 -0.01388 0.33257 84 2PX -0.00034 0.00000 0.00000 0.35371 85 2PY -0.00663 0.00000 0.00000 0.00000 0.42805 86 2PZ -0.00022 0.00000 0.00000 0.00000 0.00000 87 3S -0.01600 -0.03169 0.22153 0.00000 0.00000 88 3PX -0.00044 0.00000 0.00000 0.10356 0.00000 89 3PY -0.00968 0.00000 0.00000 0.00000 0.06761 90 3PZ 0.00022 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00021 -0.00098 -0.00823 0.00000 0.00000 92 4YY -0.00032 -0.00136 -0.00089 0.00000 0.00000 93 4ZZ 0.00033 -0.00119 -0.00395 0.00000 0.00000 94 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00022 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00011 -0.00228 0.03690 0.00793 0.03847 98 2S -0.00002 -0.00156 0.01879 0.00288 0.02289 99 11 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00001 100 2S -0.00004 0.00001 -0.00014 -0.00057 -0.00047 101 12 H 1S -0.00007 0.00000 0.00000 0.00000 0.00000 102 2S 0.00021 0.00000 0.00001 0.00000 0.00004 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00002 0.00000 0.00000 -0.00003 0.00000 105 2PX 0.00000 0.00000 -0.00002 -0.00009 0.00000 106 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 107 2PZ -0.00002 0.00000 0.00000 0.00000 0.00000 108 3S 0.00065 0.00002 -0.00057 -0.00076 -0.00002 109 3PX -0.00022 0.00005 -0.00086 -0.00005 -0.00002 110 3PY -0.00004 0.00000 0.00001 0.00006 -0.00012 111 3PZ -0.00021 0.00000 -0.00002 -0.00003 0.00000 112 4XX 0.00001 0.00000 0.00000 0.00002 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S -0.00002 0.00000 0.00000 -0.00001 0.00000 119 2S -0.00048 0.00000 -0.00009 -0.00046 0.00000 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00002 0.00011 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S -0.00012 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00003 0.00000 0.00000 -0.00001 0.00000 125 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00017 0.00000 0.00000 0.00000 0.00000 127 3S -0.00165 0.00000 -0.00005 -0.00069 0.00006 128 3PX 0.00045 0.00000 0.00000 -0.00016 -0.00001 129 3PY 0.00004 0.00000 0.00001 0.00000 -0.00002 130 3PZ -0.00017 0.00000 0.00001 0.00003 0.00000 131 4XX -0.00009 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00081 0.00000 0.00000 0.00000 0.00000 138 2S 0.00646 0.00000 0.00002 0.00008 -0.00003 139 18 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00027 0.00000 0.00000 0.00001 0.00000 141 19 O 1S 0.00013 0.00000 0.00000 0.00000 0.00000 142 2S -0.00188 0.00000 -0.00003 -0.00003 -0.00007 143 2PX -0.00014 0.00000 -0.00004 0.00007 -0.00016 144 2PY -0.00015 0.00000 -0.00017 -0.00008 -0.00034 145 2PZ -0.00395 0.00000 0.00001 -0.00008 -0.00013 146 3S -0.01051 -0.00001 -0.00010 -0.00115 0.00120 147 3PX 0.00252 0.00003 -0.00090 0.00052 -0.00165 148 3PY -0.00045 0.00012 -0.00335 -0.00153 -0.00361 149 3PZ -0.01531 -0.00001 0.00029 -0.00155 -0.00159 150 4XX 0.00006 0.00000 0.00000 -0.00001 -0.00004 151 4YY 0.00015 0.00000 -0.00003 -0.00001 -0.00006 152 4ZZ 0.00026 0.00000 0.00000 0.00002 -0.00002 153 4XY 0.00002 0.00000 0.00002 0.00002 0.00012 154 4XZ 0.00006 0.00000 0.00000 0.00000 0.00001 155 4YZ 0.00004 0.00000 0.00001 0.00001 0.00006 156 20 O 1S 0.00000 0.00000 -0.00007 -0.00042 -0.00007 157 2S 0.00002 -0.00002 0.00123 0.00793 0.00179 158 2PX 0.00009 -0.00023 0.01163 0.01476 0.00636 159 2PY 0.00014 -0.00005 0.00233 0.00492 -0.00073 160 2PZ -0.00001 -0.00013 0.00563 0.02017 0.00360 161 3S -0.00002 0.00037 -0.00405 0.00779 -0.00266 162 3PX 0.00085 -0.00205 0.02126 0.00872 0.00721 163 3PY 0.00113 -0.00079 0.00710 0.00656 -0.00457 164 3PZ -0.00016 -0.00126 0.01050 0.02145 0.00438 165 4XX 0.00000 -0.00006 0.00082 -0.00105 0.00079 166 4YY 0.00002 -0.00001 0.00013 0.00047 0.00000 167 4ZZ 0.00000 -0.00002 0.00024 0.00134 0.00049 168 4XY 0.00000 -0.00007 0.00081 0.00075 0.00022 169 4XZ 0.00000 -0.00016 0.00148 0.00068 0.00040 170 4YZ 0.00000 -0.00005 0.00045 0.00134 0.00014 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00019 0.00000 -0.00017 -0.00052 -0.00020 173 2PX 0.00031 0.00000 -0.00050 -0.00057 -0.00023 174 2PY 0.00014 0.00000 -0.00005 -0.00033 -0.00001 175 2PZ 0.00020 0.00000 -0.00019 -0.00046 -0.00005 176 3S 0.00130 0.00010 -0.00108 -0.00375 -0.00142 177 3PX 0.00224 0.00029 -0.00351 0.00031 -0.00101 178 3PY 0.00069 0.00003 -0.00050 -0.00201 -0.00009 179 3PZ -0.00005 0.00009 -0.00101 -0.00139 -0.00016 180 4XX 0.00003 0.00000 0.00003 0.00016 -0.00002 181 4YY 0.00000 0.00000 -0.00002 -0.00007 0.00000 182 4ZZ -0.00003 0.00000 0.00002 0.00010 -0.00001 183 4XY 0.00000 0.00000 0.00001 0.00001 0.00000 184 4XZ -0.00002 0.00000 0.00002 0.00013 0.00001 185 4YZ -0.00001 0.00000 0.00000 0.00006 0.00000 186 22 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 187 2S 0.00068 0.00000 -0.00004 0.00100 0.00005 188 23 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 189 2S -0.00030 -0.00001 0.00018 0.00049 0.00002 86 87 88 89 90 86 2PZ 0.37250 87 3S 0.00000 0.29972 88 3PX 0.00000 0.00000 0.12473 89 3PY 0.00000 0.00000 0.00000 0.05431 90 3PZ 0.08662 0.00000 0.00000 0.00000 0.08173 91 4XX 0.00000 -0.00569 0.00000 0.00000 0.00000 92 4YY 0.00000 -0.00013 0.00000 0.00000 0.00000 93 4ZZ 0.00000 -0.00315 0.00000 0.00000 0.00000 94 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.05132 0.05109 0.00330 0.01136 0.02349 98 2S 0.03191 0.03020 -0.00079 0.00771 0.02377 99 11 H 1S 0.00000 -0.00045 -0.00066 0.00017 -0.00012 100 2S -0.00021 -0.00291 -0.00300 0.00034 -0.00089 101 12 H 1S 0.00000 0.00001 0.00000 0.00003 0.00000 102 2S 0.00000 0.00040 0.00007 0.00037 0.00002 103 13 C 1S 0.00000 0.00001 0.00004 0.00000 0.00000 104 2S 0.00000 -0.00039 -0.00054 -0.00001 -0.00004 105 2PX 0.00000 -0.00103 -0.00093 -0.00007 -0.00012 106 2PY 0.00000 0.00001 -0.00001 -0.00005 0.00000 107 2PZ 0.00000 -0.00005 -0.00001 0.00000 -0.00009 108 3S -0.00003 -0.00286 -0.00325 -0.00007 -0.00021 109 3PX -0.00005 -0.00331 0.00013 -0.00011 -0.00021 110 3PY 0.00000 0.00010 0.00014 -0.00044 0.00001 111 3PZ -0.00015 -0.00013 -0.00007 0.00000 -0.00061 112 4XX 0.00000 0.00014 0.00044 0.00001 0.00003 113 4YY 0.00000 -0.00001 -0.00009 0.00000 0.00000 114 4ZZ 0.00000 -0.00003 -0.00011 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00045 -0.00048 -0.00014 0.00009 119 2S 0.00016 -0.00210 -0.00172 -0.00058 0.00049 120 15 H 1S 0.00000 0.00001 0.00003 0.00000 0.00000 121 2S 0.00001 0.00046 0.00124 0.00011 0.00012 122 16 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 123 2S 0.00000 -0.00006 -0.00045 0.00004 -0.00001 124 2PX 0.00000 -0.00015 -0.00059 -0.00006 -0.00002 125 2PY 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 126 2PZ 0.00000 0.00001 0.00003 0.00000 -0.00002 127 3S -0.00003 -0.00107 -0.00499 0.00095 -0.00021 128 3PX 0.00000 -0.00024 -0.00061 -0.00019 -0.00001 129 3PY 0.00001 -0.00032 0.00039 -0.00007 -0.00001 130 3PZ -0.00005 0.00008 0.00016 -0.00002 -0.00026 131 4XX 0.00000 0.00001 0.00003 0.00000 0.00000 132 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 134 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00002 0.00001 -0.00003 0.00000 138 2S -0.00002 0.00031 0.00085 -0.00059 -0.00014 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00004 0.00029 0.00001 0.00002 141 19 O 1S 0.00000 -0.00013 0.00000 -0.00014 -0.00001 142 2S -0.00003 0.00200 0.00009 0.00147 0.00034 143 2PX -0.00005 -0.00074 0.00019 -0.00020 -0.00007 144 2PY -0.00005 -0.00427 0.00105 -0.00423 0.00087 145 2PZ 0.00003 0.00027 -0.00124 -0.00151 -0.00029 146 3S -0.00084 0.01262 -0.00127 0.00962 -0.00039 147 3PX -0.00102 -0.00356 -0.00142 0.00009 -0.00098 148 3PY -0.00042 -0.01640 0.00199 -0.01058 0.00302 149 3PZ -0.00018 0.00197 -0.00482 -0.00484 -0.00248 150 4XX 0.00002 0.00004 -0.00009 -0.00019 0.00016 151 4YY 0.00001 -0.00062 0.00005 -0.00056 0.00015 152 4ZZ 0.00000 -0.00011 0.00011 -0.00017 -0.00006 153 4XY 0.00000 0.00000 0.00001 0.00010 0.00000 154 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 155 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 156 20 O 1S -0.00030 0.00133 0.00029 -0.00027 0.00044 157 2S 0.00540 -0.02021 -0.00428 0.00287 -0.00588 158 2PX 0.01937 0.00349 0.00051 0.00069 0.00347 159 2PY 0.00370 0.00289 -0.00129 0.00461 0.00029 160 2PZ 0.00309 0.00684 0.00776 0.00155 -0.00120 161 3S 0.00958 -0.06295 -0.01155 0.00244 -0.01076 162 3PX 0.01956 0.00095 -0.00193 -0.00011 0.00196 163 3PY 0.00651 0.00839 -0.00310 0.01104 0.00115 164 3PZ -0.00174 0.01610 0.00886 0.00298 -0.00697 165 4XX 0.00109 0.00153 -0.00127 0.00052 0.00103 166 4YY 0.00044 0.00058 -0.00036 -0.00023 0.00029 167 4ZZ -0.00045 0.00101 0.00207 0.00016 -0.00055 168 4XY 0.00104 0.00017 0.00001 0.00020 0.00006 169 4XZ 0.00008 0.00042 0.00000 0.00004 0.00005 170 4YZ 0.00010 0.00017 0.00020 0.00012 0.00001 171 21 C 1S 0.00000 0.00007 0.00024 0.00007 -0.00002 172 2S 0.00001 -0.00077 -0.00343 -0.00115 0.00097 173 2PX -0.00040 -0.00349 -0.00246 -0.00025 -0.00079 174 2PY -0.00024 0.00049 -0.00178 -0.00087 -0.00083 175 2PZ 0.00001 -0.00159 -0.00220 0.00017 0.00003 176 3S -0.00004 0.00114 -0.00718 -0.00271 0.00296 177 3PX -0.00346 -0.00871 0.00157 0.00029 -0.00415 178 3PY -0.00105 0.00058 -0.00176 0.00005 -0.00046 179 3PZ 0.00004 -0.00128 -0.00325 -0.00026 -0.00045 180 4XX 0.00008 -0.00025 0.00049 0.00008 0.00008 181 4YY -0.00003 -0.00017 -0.00061 0.00004 -0.00019 182 4ZZ 0.00001 0.00033 0.00059 -0.00007 0.00004 183 4XY 0.00002 0.00002 -0.00015 -0.00008 -0.00007 184 4XZ 0.00003 0.00006 0.00008 -0.00003 0.00001 185 4YZ 0.00000 0.00002 0.00010 -0.00002 0.00000 186 22 H 1S 0.00000 -0.00005 0.00032 0.00003 0.00001 187 2S -0.00012 -0.00222 0.00603 0.00084 -0.00068 188 23 H 1S 0.00000 0.00021 0.00022 -0.00007 0.00011 189 2S 0.00017 0.00178 0.00190 -0.00023 0.00034 91 92 93 94 95 91 4XX 0.00257 92 4YY -0.00022 0.00122 93 4ZZ -0.00017 -0.00012 0.00177 94 4XY 0.00000 0.00000 0.00000 0.00157 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00159 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S -0.00138 -0.00041 0.00210 0.00064 0.00044 98 2S -0.00261 -0.00056 0.00337 0.00014 0.00008 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S -0.00003 0.00005 -0.00001 0.00000 0.00000 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 106 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 3S 0.00002 0.00000 0.00001 0.00000 0.00001 109 3PX 0.00011 0.00001 -0.00002 0.00000 0.00000 110 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00004 0.00000 0.00002 0.00000 0.00002 120 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 3S -0.00001 0.00000 0.00001 -0.00001 0.00000 128 3PX 0.00002 -0.00001 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 144 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 145 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 146 3S -0.00004 0.00013 -0.00001 -0.00002 -0.00004 147 3PX -0.00006 0.00010 0.00010 0.00006 0.00000 148 3PY -0.00001 0.00038 -0.00004 0.00008 -0.00004 149 3PZ 0.00005 0.00007 -0.00003 0.00006 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 156 20 O 1S -0.00004 0.00000 -0.00001 -0.00005 -0.00009 157 2S 0.00111 -0.00019 0.00021 0.00087 0.00166 158 2PX -0.00088 -0.00052 0.00162 0.00035 0.00279 159 2PY 0.00079 0.00017 0.00032 0.00028 0.00123 160 2PZ 0.00394 -0.00025 -0.00069 0.00138 0.00027 161 3S 0.00123 -0.00005 0.00061 0.00101 0.00119 162 3PX -0.00176 -0.00162 0.00391 -0.00001 0.00080 163 3PY 0.00111 -0.00053 0.00066 0.00077 0.00085 164 3PZ 0.00637 -0.00071 -0.00229 0.00089 -0.00001 165 4XX -0.00004 -0.00001 0.00005 0.00002 0.00001 166 4YY 0.00008 -0.00004 0.00003 0.00002 0.00010 167 4ZZ 0.00009 0.00000 -0.00003 0.00002 -0.00002 168 4XY -0.00006 0.00000 0.00004 0.00000 0.00011 169 4XZ -0.00001 -0.00003 0.00000 0.00003 0.00007 170 4YZ 0.00018 0.00000 -0.00003 -0.00002 0.00002 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 -0.00001 0.00001 0.00002 0.00001 173 2PX 0.00014 -0.00003 0.00003 0.00007 0.00008 174 2PY 0.00003 0.00000 0.00001 0.00000 -0.00001 175 2PZ 0.00005 -0.00001 0.00001 0.00002 0.00002 176 3S 0.00005 -0.00010 0.00006 0.00006 -0.00004 177 3PX 0.00006 -0.00021 0.00050 0.00013 0.00005 178 3PY -0.00002 0.00003 -0.00001 -0.00008 -0.00009 179 3PZ 0.00043 -0.00006 -0.00011 0.00001 0.00000 180 4XX -0.00001 0.00000 0.00001 0.00001 0.00002 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 184 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00023 0.00000 0.00009 0.00002 0.00001 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00004 0.00001 -0.00007 -0.00001 -0.00002 96 97 98 99 100 96 4YZ 0.00181 97 10 H 1S 0.00359 0.21512 98 2S 0.00064 0.10465 0.14252 99 11 H 1S 0.00000 0.00000 -0.00007 0.21689 100 2S 0.00001 -0.00013 0.00021 0.11507 0.16312 101 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 -0.00004 0.00000 0.00000 103 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00017 104 2S 0.00000 0.00000 -0.00012 -0.00012 -0.00247 105 2PX 0.00000 -0.00001 0.00003 -0.00015 -0.00265 106 2PY 0.00000 0.00000 0.00002 -0.00028 -0.00439 107 2PZ 0.00000 0.00000 0.00017 -0.00011 -0.00188 108 3S 0.00000 -0.00035 -0.00165 -0.00433 -0.01673 109 3PX 0.00000 -0.00019 0.00045 -0.00193 -0.00635 110 3PY 0.00000 -0.00006 0.00004 -0.00115 -0.00515 111 3PZ 0.00000 -0.00020 -0.00017 -0.00145 -0.00463 112 4XX 0.00000 0.00000 -0.00009 0.00000 -0.00017 113 4YY 0.00000 0.00000 0.00001 0.00004 0.00064 114 4ZZ 0.00000 0.00000 0.00005 -0.00001 -0.00018 115 4XY 0.00000 0.00000 0.00000 0.00002 0.00005 116 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00006 117 4YZ 0.00000 0.00000 0.00000 0.00002 0.00005 118 14 H 1S 0.00000 0.00000 0.00081 -0.00001 -0.00029 119 2S 0.00000 0.00064 0.00646 -0.00039 -0.00053 120 15 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00010 121 2S 0.00000 0.00000 -0.00027 -0.00016 -0.00027 122 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2S 0.00000 0.00000 0.00002 0.00000 0.00006 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 125 2PY 0.00000 0.00000 -0.00001 0.00000 0.00028 126 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 127 3S 0.00000 0.00002 0.00065 0.00008 0.00133 128 3PX 0.00000 -0.00002 -0.00022 0.00000 0.00008 129 3PY 0.00000 0.00000 -0.00004 0.00023 0.00299 130 3PZ 0.00000 -0.00001 -0.00021 0.00000 0.00013 131 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 132 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 133 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 2S 0.00000 -0.00001 -0.00048 0.00000 -0.00016 139 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 -0.00010 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00002 0.00000 0.00000 143 2PX 0.00001 0.00000 0.00009 0.00000 0.00000 144 2PY 0.00001 0.00000 0.00014 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00002 0.00001 -0.00002 0.00000 0.00000 147 3PX 0.00008 0.00002 0.00085 0.00000 -0.00001 148 3PY 0.00013 0.00003 0.00113 0.00000 0.00000 149 3PZ -0.00001 0.00001 -0.00016 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00002 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00003 0.00000 0.00013 0.00000 0.00000 157 2S 0.00057 -0.00005 -0.00188 0.00000 0.00004 158 2PX 0.00102 -0.00002 -0.00014 0.00000 0.00000 159 2PY 0.00016 -0.00001 -0.00015 0.00000 0.00004 160 2PZ 0.00003 -0.00014 -0.00395 0.00000 0.00000 161 3S 0.00077 -0.00231 -0.01051 -0.00001 0.00036 162 3PX 0.00057 0.00014 0.00252 -0.00001 0.00001 163 3PY 0.00048 -0.00014 -0.00045 0.00000 0.00025 164 3PZ 0.00000 -0.00334 -0.01531 0.00000 0.00003 165 4XX -0.00002 0.00002 0.00006 0.00000 -0.00001 166 4YY 0.00001 0.00000 0.00015 0.00000 0.00000 167 4ZZ -0.00001 0.00005 0.00026 0.00000 0.00000 168 4XY -0.00003 0.00001 0.00002 0.00000 0.00000 169 4XZ 0.00000 0.00005 0.00006 0.00000 0.00000 170 4YZ 0.00000 0.00001 0.00004 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00019 0.00000 0.00000 173 2PX 0.00005 0.00000 0.00031 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00014 0.00000 0.00000 175 2PZ 0.00001 0.00000 0.00020 0.00000 0.00000 176 3S 0.00007 0.00014 0.00130 0.00000 -0.00001 177 3PX 0.00004 0.00027 0.00224 0.00000 -0.00002 178 3PY -0.00004 0.00014 0.00069 0.00000 -0.00003 179 3PZ 0.00000 -0.00003 -0.00005 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 -0.00003 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 187 2S -0.00001 0.00002 0.00068 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00030 0.00000 0.00000 101 102 103 104 105 101 12 H 1S 0.21689 102 2S 0.11507 0.16312 103 13 C 1S 0.00000 0.00000 2.05093 104 2S 0.00000 0.00006 -0.01173 0.30675 105 2PX 0.00000 0.00002 0.00000 0.00000 0.39946 106 2PY 0.00000 0.00028 0.00000 0.00000 0.00000 107 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 108 3S 0.00008 0.00133 -0.03468 0.23023 0.00000 109 3PX 0.00000 0.00008 0.00000 0.00000 0.10534 110 3PY 0.00023 0.00299 0.00000 0.00000 0.00000 111 3PZ 0.00000 0.00013 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 -0.00136 -0.00117 0.00000 113 4YY 0.00000 0.00000 -0.00123 -0.00373 0.00000 114 4ZZ 0.00000 0.00000 -0.00136 -0.00110 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00165 0.02726 0.00378 119 2S 0.00000 -0.00016 -0.00051 0.00973 0.00277 120 15 H 1S 0.00000 0.00000 -0.00167 0.02754 0.08144 121 2S 0.00000 -0.00010 -0.00062 0.01033 0.05295 122 16 C 1S 0.00000 0.00017 0.00000 -0.00013 0.00000 123 2S -0.00012 -0.00247 -0.00013 0.00357 0.00000 124 2PX -0.00015 -0.00265 0.00000 0.00000 0.00014 125 2PY -0.00028 -0.00439 -0.00105 0.02296 0.00000 126 2PZ -0.00011 -0.00188 0.00000 0.00000 0.00000 127 3S -0.00433 -0.01673 0.00033 0.00284 0.00000 128 3PX -0.00193 -0.00635 0.00000 0.00000 -0.00174 129 3PY -0.00115 -0.00515 -0.00140 0.02012 0.00000 130 3PZ -0.00145 -0.00463 0.00000 0.00000 0.00000 131 4XX 0.00000 -0.00017 0.00000 -0.00023 0.00000 132 4YY 0.00004 0.00064 -0.00011 0.00253 0.00000 133 4ZZ -0.00001 -0.00018 0.00000 -0.00022 0.00000 134 4XY 0.00002 0.00005 0.00000 0.00000 0.00109 135 4XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 136 4YZ 0.00002 0.00005 0.00000 0.00000 0.00000 137 17 H 1S -0.00001 -0.00029 0.00000 -0.00011 -0.00001 138 2S -0.00039 -0.00053 0.00010 -0.00182 -0.00019 139 18 H 1S 0.00000 -0.00010 0.00000 -0.00013 -0.00014 140 2S -0.00016 -0.00027 0.00014 -0.00231 -0.00158 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00004 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00036 0.00000 0.00000 0.00000 147 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00025 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 150 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00001 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 2PY 0.38112 107 2PZ 0.00000 0.40015 108 3S 0.00000 0.00000 0.31661 109 3PX 0.00000 0.00000 0.00000 0.08894 110 3PY 0.09958 0.00000 0.00000 0.00000 0.08740 111 3PZ 0.00000 0.10200 0.00000 0.00000 0.00000 112 4XX 0.00000 0.00000 0.00038 0.00000 0.00000 113 4YY 0.00000 0.00000 -0.00323 0.00000 0.00000 114 4ZZ 0.00000 0.00000 -0.00091 0.00000 0.00000 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.01178 0.08206 0.02945 0.00216 0.00756 119 2S 0.00736 0.05512 -0.00242 0.00260 0.00717 120 15 H 1S 0.00962 0.00594 0.03249 0.05358 0.00702 121 2S 0.00575 0.00400 0.00684 0.05341 0.00608 122 16 C 1S -0.00105 0.00000 0.00033 0.00000 -0.00140 123 2S 0.02296 0.00000 0.00284 0.00000 0.02012 124 2PX 0.00000 0.00000 0.00000 -0.00174 0.00000 125 2PY 0.07743 0.00000 0.02725 0.00000 0.03429 126 2PZ 0.00000 0.00027 0.00000 0.00000 0.00000 127 3S 0.02725 0.00000 -0.01130 0.00000 0.01588 128 3PX 0.00000 0.00000 0.00000 -0.00450 0.00000 129 3PY 0.03429 0.00000 0.01588 0.00000 0.01485 130 3PZ 0.00000 -0.00119 0.00000 0.00000 0.00000 131 4XX -0.00059 0.00000 -0.00138 0.00000 -0.00137 132 4YY 0.00253 0.00000 0.00379 0.00000 0.00190 133 4ZZ -0.00062 0.00000 -0.00065 0.00000 -0.00137 134 4XY 0.00000 0.00000 0.00000 0.00077 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00109 0.00000 0.00000 0.00000 137 17 H 1S -0.00033 -0.00012 -0.00129 -0.00003 -0.00262 138 2S -0.00489 -0.00166 -0.00249 -0.00029 -0.00791 139 18 H 1S -0.00033 -0.00001 -0.00222 -0.00148 -0.00193 140 2S -0.00474 -0.00023 -0.00949 -0.00415 -0.00662 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00001 147 3PX 0.00000 0.00000 0.00007 0.00002 0.00002 148 3PY 0.00000 0.00000 0.00001 0.00002 0.00001 149 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00013 0.00001 162 3PX 0.00000 0.00000 0.00014 0.00000 0.00002 163 3PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 164 3PZ 0.00000 0.00000 -0.00003 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 -0.00001 -0.00001 0.00000 177 3PX 0.00000 0.00000 0.00002 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PZ 0.08364 112 4XX 0.00000 0.00161 113 4YY 0.00000 -0.00013 0.00123 114 4ZZ 0.00000 -0.00022 -0.00010 0.00156 115 4XY 0.00000 0.00000 0.00000 0.00000 0.00089 116 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.05194 -0.00099 -0.00081 0.00520 0.00006 119 2S 0.05288 -0.00306 -0.00121 0.00568 0.00002 120 15 H 1S 0.00301 0.00518 -0.00087 -0.00094 0.00172 121 2S 0.00313 0.00547 -0.00159 -0.00261 0.00038 122 16 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 123 2S 0.00000 -0.00023 0.00253 -0.00022 0.00000 124 2PX 0.00000 0.00000 0.00000 0.00000 0.00109 125 2PY 0.00000 -0.00059 0.00253 -0.00062 0.00000 126 2PZ -0.00119 0.00000 0.00000 0.00000 0.00000 127 3S 0.00000 -0.00138 0.00379 -0.00065 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00077 129 3PY 0.00000 -0.00137 0.00190 -0.00137 0.00000 130 3PZ -0.00302 0.00000 0.00000 0.00000 0.00000 131 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4YY 0.00000 -0.00001 -0.00003 -0.00002 0.00000 133 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 -0.00014 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00071 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00133 0.00000 0.00002 0.00000 0.00000 138 2S -0.00417 0.00024 -0.00015 -0.00007 0.00002 139 18 H 1S -0.00002 -0.00001 0.00003 0.00000 0.00006 140 2S -0.00039 -0.00008 -0.00005 0.00021 0.00029 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00006 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4XZ 0.00065 117 4YZ 0.00000 0.00095 118 14 H 1S 0.00045 0.00199 0.21677 119 2S 0.00009 0.00044 0.11803 0.17241 120 15 H 1S 0.00078 0.00010 -0.00052 -0.00875 0.21519 121 2S 0.00015 0.00003 -0.00805 -0.02613 0.11332 122 16 C 1S 0.00000 0.00000 0.00000 0.00010 0.00000 123 2S 0.00000 0.00000 -0.00011 -0.00181 -0.00013 124 2PX 0.00000 0.00000 -0.00001 -0.00019 -0.00014 125 2PY 0.00000 0.00000 -0.00033 -0.00489 -0.00033 126 2PZ 0.00000 0.00109 -0.00012 -0.00166 -0.00001 127 3S 0.00000 0.00000 -0.00129 -0.00249 -0.00222 128 3PX 0.00000 0.00000 -0.00003 -0.00029 -0.00148 129 3PY 0.00000 0.00000 -0.00262 -0.00791 -0.00193 130 3PZ 0.00000 0.00071 -0.00133 -0.00417 -0.00002 131 4XX 0.00000 0.00000 0.00000 0.00024 -0.00001 132 4YY 0.00000 0.00000 0.00002 -0.00015 0.00003 133 4ZZ 0.00000 0.00000 0.00000 -0.00007 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00002 0.00006 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 -0.00015 0.00006 0.00030 0.00001 137 17 H 1S 0.00000 0.00006 -0.00004 -0.00166 0.00000 138 2S 0.00000 0.00030 -0.00166 -0.00812 0.00043 139 18 H 1S 0.00000 0.00001 0.00000 0.00043 -0.00005 140 2S 0.00000 0.00003 0.00037 0.00391 -0.00190 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00005 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00014 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2S 0.15965 122 16 C 1S 0.00014 2.05093 123 2S -0.00231 -0.01173 0.30675 124 2PX -0.00158 0.00000 0.00000 0.39946 125 2PY -0.00474 0.00000 0.00000 0.00000 0.38112 126 2PZ -0.00023 0.00000 0.00000 0.00000 0.00000 127 3S -0.00949 -0.03468 0.23023 0.00000 0.00000 128 3PX -0.00415 0.00000 0.00000 0.10534 0.00000 129 3PY -0.00662 0.00000 0.00000 0.00000 0.09958 130 3PZ -0.00039 0.00000 0.00000 0.00000 0.00000 131 4XX -0.00008 -0.00136 -0.00117 0.00000 0.00000 132 4YY -0.00005 -0.00123 -0.00373 0.00000 0.00000 133 4ZZ 0.00021 -0.00136 -0.00110 0.00000 0.00000 134 4XY 0.00029 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00037 -0.00165 0.02726 0.00378 0.01178 138 2S 0.00391 -0.00051 0.00973 0.00277 0.00736 139 18 H 1S -0.00190 -0.00167 0.02754 0.08143 0.00962 140 2S -0.00682 -0.00062 0.01033 0.05295 0.00575 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX -0.00002 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 2PZ 0.40015 127 3S 0.00000 0.31662 128 3PX 0.00000 0.00000 0.08895 129 3PY 0.00000 0.00000 0.00000 0.08740 130 3PZ 0.10200 0.00000 0.00000 0.00000 0.08364 131 4XX 0.00000 0.00038 0.00000 0.00000 0.00000 132 4YY 0.00000 -0.00323 0.00000 0.00000 0.00000 133 4ZZ 0.00000 -0.00091 0.00000 0.00000 0.00000 134 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.08206 0.02945 0.00216 0.00757 0.05194 138 2S 0.05512 -0.00242 0.00260 0.00718 0.05288 139 18 H 1S 0.00595 0.03249 0.05357 0.00702 0.00302 140 2S 0.00400 0.00684 0.05341 0.00608 0.00313 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00003 0.00013 0.00001 0.00000 147 3PX 0.00000 0.00014 0.00000 0.00002 0.00006 148 3PY 0.00000 -0.00002 -0.00002 0.00000 0.00000 149 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00005 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 0.00000 0.00001 0.00000 162 3PX 0.00000 0.00007 0.00002 0.00002 0.00001 163 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 164 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00002 0.00000 0.00000 0.00001 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XX 0.00161 132 4YY -0.00013 0.00123 133 4ZZ -0.00022 -0.00010 0.00156 134 4XY 0.00000 0.00000 0.00000 0.00089 135 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 136 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S -0.00099 -0.00081 0.00520 0.00006 0.00045 138 2S -0.00306 -0.00121 0.00568 0.00002 0.00009 139 18 H 1S 0.00518 -0.00087 -0.00094 0.00172 0.00078 140 2S 0.00547 -0.00158 -0.00261 0.00038 0.00015 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 4YZ 0.00095 137 17 H 1S 0.00199 0.21677 138 2S 0.00044 0.11803 0.17241 139 18 H 1S 0.00010 -0.00052 -0.00875 0.21519 140 2S 0.00003 -0.00805 -0.02613 0.11332 0.15964 141 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00005 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00014 0.00000 -0.00002 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00000 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 19 O 1S 2.07561 142 2S -0.04155 0.50274 143 2PX 0.00000 0.00000 0.61891 144 2PY 0.00000 0.00000 0.00000 0.66749 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.74390 146 3S -0.04121 0.45391 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.24768 150 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 151 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 152 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00034 0.00000 -0.00120 0.00000 162 3PX 0.00000 0.00000 0.00018 0.00000 0.00000 163 3PY 0.00003 -0.00069 0.00000 -0.00639 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01955 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00241 175 2PZ -0.00003 0.00060 0.00094 0.00264 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00080 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00062 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00110 0.00071 -0.00113 -0.00457 146 147 148 149 150 146 3S 0.76070 147 3PX 0.00000 0.23555 148 3PY 0.00000 0.00000 0.27450 149 3PZ 0.00000 0.00000 0.00000 0.33564 150 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 151 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 O 1S -0.00001 0.00000 0.00003 0.00000 0.00000 157 2S 0.00034 0.00000 -0.00069 0.00000 0.00000 158 2PX 0.00000 0.00018 0.00000 0.00000 0.00000 159 2PY -0.00120 0.00000 -0.00639 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 161 3S 0.00560 0.00000 -0.00581 0.00000 0.00000 162 3PX 0.00000 0.00196 0.00000 0.00000 0.00000 163 3PY -0.00581 0.00000 -0.02512 0.00000 -0.00010 164 3PZ 0.00000 0.00000 0.00000 -0.00046 0.00000 165 4XX 0.00000 0.00000 -0.00010 0.00000 0.00000 166 4YY -0.00029 0.00000 0.00006 0.00000 0.00000 167 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 168 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03008 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01949 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01059 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00421 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00071 -0.02470 -0.00359 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00347 -0.01726 -0.00005 151 152 153 154 155 151 4YY 0.00293 152 4ZZ -0.00010 0.00115 153 4XY 0.00000 0.00000 0.00154 154 4XZ 0.00000 0.00000 0.00000 0.00055 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 156 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00029 0.00001 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00004 0.00000 0.00000 163 3PY 0.00006 -0.00002 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 156 157 158 159 160 156 20 O 1S 2.07561 157 2S -0.04155 0.50274 158 2PX 0.00000 0.00000 0.61892 159 2PY 0.00000 0.00000 0.00000 0.66750 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.74389 161 3S -0.04121 0.45391 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.18661 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.21362 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.24767 165 4XX -0.00054 -0.00044 0.00000 0.00000 0.00000 166 4YY -0.00042 -0.00460 0.00000 0.00000 0.00000 167 4ZZ -0.00043 -0.00427 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00000 -0.00001 -0.00009 -0.00022 -0.00001 172 2S -0.00002 0.00026 0.00486 0.01278 0.00044 173 2PX -0.00021 0.00431 0.00280 0.01955 0.00092 174 2PY -0.00042 0.00845 0.01806 0.02363 0.00241 175 2PZ -0.00003 0.00060 0.00094 0.00265 -0.00034 176 3S 0.00108 -0.01635 0.00313 0.01024 0.00013 177 3PX 0.00011 -0.00140 -0.00042 0.00692 0.00126 178 3PY -0.00016 0.00080 0.00862 0.00069 0.00081 179 3PZ 0.00004 -0.00043 0.00130 0.00105 0.00482 180 4XX 0.00001 -0.00014 -0.00045 0.00103 0.00029 181 4YY -0.00008 0.00203 0.00292 -0.00052 0.00023 182 4ZZ 0.00000 -0.00023 -0.00012 -0.00029 0.00016 183 4XY -0.00009 0.00192 0.00030 0.00429 0.00063 184 4XZ 0.00000 0.00007 0.00014 0.00043 0.00060 185 4YZ -0.00001 0.00021 0.00065 0.00050 0.00100 186 22 H 1S 0.00000 -0.00004 -0.00022 -0.00003 -0.00004 187 2S 0.00001 -0.00042 -0.00591 -0.00110 -0.00125 188 23 H 1S 0.00000 -0.00006 0.00000 -0.00004 -0.00019 189 2S 0.00008 -0.00109 0.00071 -0.00113 -0.00457 161 162 163 164 165 161 3S 0.76068 162 3PX 0.00000 0.23555 163 3PY 0.00000 0.00000 0.27450 164 3PZ 0.00000 0.00000 0.00000 0.33563 165 4XX -0.00047 0.00000 0.00000 0.00000 0.00074 166 4YY -0.01246 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00755 0.00000 0.00000 0.00000 0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 C 1S 0.00079 -0.00067 -0.00307 -0.00002 -0.00001 172 2S -0.01391 0.00714 0.03007 -0.00002 0.00015 173 2PX 0.00530 -0.00185 0.02629 0.00031 -0.00040 174 2PY 0.00750 0.01886 0.01948 0.00196 -0.00013 175 2PZ 0.00095 0.00035 0.00330 -0.00369 0.00004 176 3S -0.06101 0.00328 0.02318 -0.00068 0.00066 177 3PX -0.00428 -0.00003 0.01058 0.00206 -0.00054 178 3PY -0.00380 0.01216 -0.00008 0.00064 0.00009 179 3PZ -0.00150 0.00206 0.00148 0.01139 -0.00001 180 4XX -0.00103 -0.00174 0.00219 0.00082 0.00001 181 4YY 0.00608 0.00420 -0.00090 0.00017 -0.00014 182 4ZZ -0.00190 -0.00015 -0.00117 -0.00027 0.00002 183 4XY 0.00162 0.00001 0.00175 0.00038 0.00000 184 4XZ -0.00005 -0.00003 0.00027 0.00127 -0.00001 185 4YZ 0.00003 0.00046 0.00018 0.00210 -0.00002 186 22 H 1S -0.00132 -0.00548 -0.00051 -0.00094 0.00008 187 2S 0.00072 -0.02470 -0.00360 -0.00543 0.00050 188 23 H 1S -0.00220 0.00067 -0.00045 -0.00420 0.00001 189 2S -0.00660 0.00501 -0.00346 -0.01726 -0.00005 166 167 168 169 170 166 4YY 0.00293 167 4ZZ -0.00010 0.00115 168 4XY 0.00000 0.00000 0.00154 169 4XZ 0.00000 0.00000 0.00000 0.00055 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00156 171 21 C 1S -0.00016 0.00000 -0.00013 0.00000 -0.00001 172 2S 0.00282 -0.00022 0.00151 0.00003 0.00013 173 2PX 0.00333 -0.00025 0.00008 -0.00002 0.00010 174 2PY 0.00188 -0.00030 0.00119 -0.00003 -0.00003 175 2PZ 0.00040 0.00005 0.00022 0.00046 0.00064 176 3S 0.00293 -0.00014 0.00051 -0.00001 0.00005 177 3PX 0.00137 -0.00020 0.00003 0.00001 0.00004 178 3PY 0.00025 -0.00002 0.00008 -0.00003 0.00001 179 3PZ 0.00022 -0.00005 0.00007 0.00021 0.00047 180 4XX 0.00016 -0.00004 -0.00006 0.00000 0.00000 181 4YY -0.00006 -0.00004 0.00019 -0.00003 0.00002 182 4ZZ -0.00006 0.00004 -0.00002 -0.00001 0.00001 183 4XY 0.00028 -0.00007 0.00001 0.00001 0.00001 184 4XZ 0.00007 -0.00001 0.00000 -0.00001 0.00007 185 4YZ 0.00003 -0.00001 0.00005 0.00000 0.00011 186 22 H 1S 0.00000 -0.00001 0.00002 0.00001 0.00000 187 2S -0.00032 -0.00031 -0.00016 0.00003 -0.00002 188 23 H 1S 0.00000 0.00005 0.00001 0.00006 0.00003 189 2S -0.00021 0.00068 0.00002 0.00016 -0.00006 171 172 173 174 175 171 21 C 1S 2.04988 172 2S -0.01438 0.34507 173 2PX 0.00000 0.00000 0.38991 174 2PY 0.00000 0.00000 0.00000 0.29478 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.46073 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00180 0.03145 0.06348 0.00000 0.03567 187 2S -0.00075 0.01103 0.03862 0.00000 0.02491 188 23 H 1S -0.00195 0.03454 0.00450 0.00000 0.09810 189 2S -0.00120 0.01835 0.00137 0.00000 0.05859 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02813 0.00000 0.01372 0.00400 187 2S 0.02201 0.01757 0.00000 0.00989 0.00634 188 23 H 1S 0.03952 0.00464 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00352 0.00000 0.03579 -0.00403 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00467 0.00000 187 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00714 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12519 0.21156 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04312 0.11188 0.15547 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60696 4 2PY 0.74878 5 2PZ 0.72129 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60226 19 2PY 0.72573 20 2PZ 0.69718 21 3S 0.58679 22 3PX 0.33970 23 3PY 0.24543 24 3PZ 0.24617 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72574 35 2PZ 0.69718 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24542 39 3PZ 0.24617 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60695 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20002 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60644 68 2PY 0.75457 69 2PZ 0.64391 70 3S 0.48907 71 3PX 0.27373 72 3PY 0.17607 73 3PZ 0.24779 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31107 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60644 85 2PY 0.75457 86 2PZ 0.64391 87 3S 0.48906 88 3PX 0.27374 89 3PY 0.17607 90 3PZ 0.24779 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31107 99 11 H 1S 0.53316 100 2S 0.34212 101 12 H 1S 0.53316 102 2S 0.34211 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70887 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58576 109 3PX 0.31163 110 3PY 0.27242 111 3PZ 0.30475 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00535 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33924 120 15 H 1S 0.52925 121 2S 0.32172 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70886 125 2PY 0.68425 126 2PZ 0.71024 127 3S 0.58576 128 3PX 0.31162 129 3PY 0.27242 130 3PZ 0.30475 131 4XX 0.00442 132 4YY -0.00230 133 4ZZ 0.00462 134 4XY 0.00713 135 4XZ 0.00536 136 4YZ 0.00752 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96624 145 2PZ 1.04403 146 3S 1.01131 147 3PX 0.48632 148 3PY 0.56110 149 3PZ 0.60067 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00583 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90461 159 2PY 0.96625 160 2PZ 1.04402 161 3S 1.01130 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60066 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67631 174 2PY 0.53364 175 2PZ 0.77483 176 3S 0.44897 177 3PX 0.18879 178 3PY 0.10122 179 3PZ 0.28846 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01633 185 4YZ 0.01270 186 22 H 1S 0.54065 187 2S 0.33334 188 23 H 1S 0.54104 189 2S 0.30637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863752 0.567557 -0.040453 0.513834 0.366954 -0.050070 2 C 0.567557 4.996762 -0.023077 -0.040451 -0.049076 0.005863 3 C -0.040453 -0.023077 4.996726 0.567574 0.005863 -0.049076 4 C 0.513834 -0.040451 0.567574 4.863719 -0.050069 0.366953 5 H 0.366954 -0.049076 0.005863 -0.050069 0.612031 -0.007056 6 H -0.050070 0.005863 -0.049076 0.366953 -0.007056 0.612034 7 C -0.014283 0.108680 -0.005095 -0.027134 0.000046 0.000247 8 H -0.000241 -0.025391 0.001566 0.001155 -0.000105 0.000012 9 C -0.027139 -0.005099 0.108664 -0.014270 0.000247 0.000047 10 H 0.001155 0.001566 -0.025381 -0.000242 0.000012 -0.000105 11 H 0.007059 0.000197 0.361729 -0.038390 -0.000146 -0.007911 12 H -0.038390 0.361728 0.000197 0.007059 -0.007911 -0.000146 13 C -0.030118 -0.035089 0.371244 -0.024797 -0.000116 0.005622 14 H 0.000899 0.001629 -0.037708 0.003489 0.000016 -0.000185 15 H 0.001827 0.002206 -0.034291 -0.005806 -0.000002 -0.000064 16 C -0.024796 0.371234 -0.035092 -0.030117 0.005622 -0.000116 17 H 0.003490 -0.037709 0.001629 0.000899 -0.000185 0.000016 18 H -0.005807 -0.034289 0.002205 0.001828 -0.000064 -0.000002 19 O 0.001625 -0.020445 -0.000063 0.002493 0.000455 -0.000013 20 O 0.002495 -0.000063 -0.020437 0.001625 -0.000013 0.000454 21 C 0.002094 0.001062 0.001062 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000027 0.000223 0.000223 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.014283 -0.000241 -0.027139 0.001155 0.007059 -0.038390 2 C 0.108680 -0.025391 -0.005099 0.001566 0.000197 0.361728 3 C -0.005095 0.001566 0.108664 -0.025381 0.361729 0.000197 4 C -0.027134 0.001155 -0.014270 -0.000242 -0.038390 0.007059 5 H 0.000046 -0.000105 0.000247 0.000012 -0.000146 -0.007911 6 H 0.000247 0.000012 0.000047 -0.000105 -0.007911 -0.000146 7 C 4.925843 0.363409 0.511387 -0.045552 0.000944 -0.008927 8 H 0.363409 0.566956 -0.045550 -0.000242 -0.000045 0.000007 9 C 0.511387 -0.045550 4.925813 0.363412 -0.008923 0.000945 10 H -0.045552 -0.000242 0.363412 0.566947 0.000007 -0.000045 11 H 0.000944 -0.000045 -0.008923 0.000007 0.610155 -0.000003 12 H -0.008927 0.000007 0.000945 -0.000045 -0.000003 0.610154 13 C -0.008676 0.000177 -0.016324 -0.002066 -0.053192 0.005215 14 H 0.000464 -0.000511 -0.005289 0.007912 -0.001211 -0.000165 15 H 0.000388 0.000014 0.002106 -0.000275 -0.000542 -0.000109 16 C -0.016336 -0.002066 -0.008677 0.000177 0.005215 -0.053191 17 H -0.005288 0.007913 0.000464 -0.000511 -0.000165 -0.001212 18 H 0.002107 -0.000275 0.000388 0.000014 -0.000109 -0.000542 19 O 0.232646 -0.034866 -0.040898 0.002095 -0.000014 0.000694 20 O -0.040899 0.002095 0.232656 -0.034867 0.000694 -0.000014 21 C -0.062515 0.005511 -0.062515 0.005511 -0.000074 -0.000074 22 H 0.005053 0.000722 0.005053 0.000721 0.000000 0.000000 23 H 0.005086 -0.000316 0.005086 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030118 0.000899 0.001827 -0.024796 0.003490 -0.005807 2 C -0.035089 0.001629 0.002206 0.371234 -0.037709 -0.034289 3 C 0.371244 -0.037708 -0.034291 -0.035092 0.001629 0.002205 4 C -0.024797 0.003489 -0.005806 -0.030117 0.000899 0.001828 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005622 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.008676 0.000464 0.000388 -0.016336 -0.005288 0.002107 8 H 0.000177 -0.000511 0.000014 -0.002066 0.007913 -0.000275 9 C -0.016324 -0.005289 0.002106 -0.008677 0.000464 0.000388 10 H -0.002066 0.007912 -0.000275 0.000177 -0.000511 0.000014 11 H -0.053192 -0.001211 -0.000542 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053191 -0.001212 -0.000542 13 C 5.075077 0.356910 0.368643 0.329146 -0.028745 -0.035153 14 H 0.356910 0.625246 -0.043450 -0.028744 -0.011487 0.004711 15 H 0.368643 -0.043450 0.601474 -0.035155 0.004711 -0.010679 16 C 0.329146 -0.028744 -0.035155 5.075091 0.356910 0.368642 17 H -0.028745 -0.011487 0.004711 0.356910 0.625245 -0.043448 18 H -0.035153 0.004711 -0.010679 0.368642 -0.043448 0.601469 19 O 0.000172 -0.000004 -0.000001 0.000367 0.000142 -0.000024 20 O 0.000367 0.000142 -0.000024 0.000172 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001625 0.002495 0.002094 0.000173 -0.000027 2 C -0.020445 -0.000063 0.001062 -0.000104 0.000223 3 C -0.000063 -0.020437 0.001062 -0.000104 0.000223 4 C 0.002493 0.001625 0.002093 0.000173 -0.000027 5 H 0.000455 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000454 0.000109 0.000002 0.000088 7 C 0.232646 -0.040899 -0.062515 0.005053 0.005086 8 H -0.034866 0.002095 0.005511 0.000722 -0.000316 9 C -0.040898 0.232656 -0.062515 0.005053 0.005086 10 H 0.002095 -0.034867 0.005511 0.000721 -0.000316 11 H -0.000014 0.000694 -0.000074 0.000000 0.000003 12 H 0.000694 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000367 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000367 0.000172 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198884 -0.046019 0.265671 -0.050474 -0.034079 20 O -0.046019 8.198857 0.265671 -0.050476 -0.034077 21 C 0.265671 0.265671 4.653403 0.344922 0.370048 22 H -0.050474 -0.050476 0.344922 0.685962 -0.067643 23 H -0.034079 -0.034077 0.370048 -0.067643 0.603061 Mulliken charges: 1 1 C -0.101591 2 C -0.147913 3 C -0.147904 4 C -0.101592 5 H 0.123300 6 H 0.123299 7 C 0.078403 8 H 0.160070 9 C 0.078416 10 H 0.160069 11 H 0.124723 12 H 0.124728 13 C -0.278299 14 H 0.127346 15 H 0.149027 16 C -0.278293 17 H 0.127345 18 H 0.149029 19 O -0.478346 20 O -0.478333 21 C 0.207924 22 H 0.126011 23 H 0.152581 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021709 2 C -0.023185 3 C -0.023181 4 C 0.021707 7 C 0.238472 9 C 0.238485 13 C -0.001926 16 C -0.001919 19 O -0.478346 20 O -0.478333 21 C 0.486516 APT charges: 1 1 C -0.068080 2 C 0.096378 3 C 0.096352 4 C -0.068026 5 H 0.007989 6 H 0.007986 7 C 0.311525 8 H 0.010283 9 C 0.311556 10 H 0.010277 11 H -0.023348 12 H -0.023342 13 C 0.094285 14 H -0.045911 15 H -0.051915 16 C 0.094283 17 H -0.045912 18 H -0.051913 19 O -0.647132 20 O -0.647147 21 C 0.812949 22 H -0.128399 23 H -0.052737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060091 2 C 0.073036 3 C 0.073004 4 C -0.060040 7 C 0.321808 9 C 0.321832 13 C -0.003541 16 C -0.003542 19 O -0.647132 20 O -0.647147 21 C 0.631813 Electronic spatial extent (au): = 1485.1775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5573 YY= -66.3030 ZZ= -62.1438 XY= -0.0001 XZ= 2.8240 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4441 YY= -2.3016 ZZ= 1.8576 XY= -0.0001 XZ= 2.8240 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7714 YYY= 0.0000 ZZZ= -0.9022 XYY= -4.0794 XXY= -0.0007 XXZ= 0.4495 XZZ= 11.0203 YZZ= -0.0006 YYZ= -2.8064 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9101 YYYY= -453.5183 ZZZZ= -374.8195 XXXY= -0.0024 XXXZ= 18.8619 YYYX= 0.0013 YYYZ= -0.0004 ZZZX= 10.3954 ZZZY= 0.0002 XXYY= -281.2248 XXZZ= -255.2292 YYZZ= -134.5006 XXYZ= 0.0000 YYXZ= 1.1861 ZZXY= 0.0000 N-N= 6.491443448484D+02 E-N=-2.463396445346D+03 KE= 4.958692628214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026231 2 O -19.168143 29.026388 3 O -10.286020 15.888299 4 O -10.237378 15.880866 5 O -10.236770 15.892190 6 O -10.185785 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891280 9 O -10.184984 15.885135 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102110 2.290464 13 O -1.006403 2.783782 14 O -0.830584 1.393774 15 O -0.761098 1.732922 16 O -0.735993 1.473515 17 O -0.729960 1.511908 18 O -0.641461 1.871423 19 O -0.607848 1.696097 20 O -0.606734 1.505781 21 O -0.585296 1.405904 22 O -0.528808 1.344195 23 O -0.500669 1.235667 24 O -0.494694 0.988524 25 O -0.470844 1.372459 26 O -0.453094 1.129680 27 O -0.451443 1.558063 28 O -0.439882 1.455846 29 O -0.408474 1.373780 30 O -0.397520 1.222880 31 O -0.388483 1.335136 32 O -0.379529 1.738164 33 O -0.362683 1.577412 34 O -0.351210 2.030146 35 O -0.345826 1.372117 36 O -0.328495 2.080077 37 O -0.322521 1.474845 38 O -0.317249 1.376129 39 O -0.274650 1.485713 40 O -0.196484 1.364435 41 O -0.190518 1.731256 42 V -0.004621 1.485921 43 V 0.015431 1.609511 44 V 0.081001 0.915251 45 V 0.109307 1.687700 46 V 0.112674 1.183801 47 V 0.119654 0.934093 48 V 0.130576 1.027772 49 V 0.133832 1.168494 50 V 0.145667 1.769732 51 V 0.154504 1.476331 52 V 0.169647 1.340528 53 V 0.171649 1.166106 54 V 0.175193 1.480543 55 V 0.180018 1.673884 56 V 0.197235 1.280015 57 V 0.202998 1.210221 58 V 0.212512 2.247436 59 V 0.242897 1.377332 60 V 0.243184 1.426404 61 V 0.247893 1.298390 62 V 0.305768 1.659870 63 V 0.317430 1.461578 64 V 0.328667 1.784491 65 V 0.375845 2.420475 66 V 0.435524 1.974850 67 V 0.470781 1.836071 68 V 0.482679 1.849501 69 V 0.487321 1.723721 70 V 0.505736 1.943675 71 V 0.530410 2.088793 72 V 0.534102 2.109038 73 V 0.546823 2.682773 74 V 0.570173 2.010570 75 V 0.573646 2.105200 76 V 0.582495 1.892949 77 V 0.582918 2.333095 78 V 0.605968 2.037503 79 V 0.626451 1.941505 80 V 0.646685 2.544739 81 V 0.651716 2.585729 82 V 0.680281 2.396448 83 V 0.691771 2.207412 84 V 0.725479 2.419987 85 V 0.738151 2.502925 86 V 0.747088 2.102215 87 V 0.763055 2.595434 88 V 0.804861 2.689978 89 V 0.813017 2.493239 90 V 0.824740 2.636306 91 V 0.835674 2.550310 92 V 0.847819 2.543903 93 V 0.849115 2.717504 94 V 0.859123 2.467533 95 V 0.866605 2.758917 96 V 0.882306 2.477184 97 V 0.888053 2.763379 98 V 0.891083 2.716586 99 V 0.897253 2.421006 100 V 0.904020 2.640358 101 V 0.919496 2.645906 102 V 0.950557 2.581724 103 V 0.962273 2.723156 104 V 0.973371 2.502569 105 V 0.985603 2.702068 106 V 1.011347 2.626714 107 V 1.053429 2.444096 108 V 1.076126 2.863404 109 V 1.120414 2.670322 110 V 1.129677 2.448715 111 V 1.140315 2.491351 112 V 1.148112 2.912398 113 V 1.199606 2.731548 114 V 1.202987 2.410047 115 V 1.251521 2.443005 116 V 1.289956 2.614694 117 V 1.314316 3.088153 118 V 1.329326 2.513732 119 V 1.399914 2.550932 120 V 1.415034 2.593776 121 V 1.441394 2.613827 122 V 1.462969 2.614743 123 V 1.486724 2.665712 124 V 1.533134 2.751261 125 V 1.563879 2.815486 126 V 1.584154 2.784700 127 V 1.628993 2.826457 128 V 1.644032 2.794679 129 V 1.679836 2.875053 130 V 1.732436 2.883911 131 V 1.746849 2.873360 132 V 1.759797 3.108719 133 V 1.792167 3.008143 134 V 1.857994 3.081151 135 V 1.870884 3.167639 136 V 1.893823 3.375183 137 V 1.898631 3.265994 138 V 1.944166 3.272828 139 V 1.961287 3.454037 140 V 1.963136 3.439996 141 V 1.988868 3.731229 142 V 2.013172 3.677543 143 V 2.015462 3.676412 144 V 2.023233 3.500473 145 V 2.059269 3.569041 146 V 2.077817 3.498417 147 V 2.098793 3.469682 148 V 2.113558 3.535476 149 V 2.181212 3.674493 150 V 2.183704 3.631516 151 V 2.237847 3.551352 152 V 2.261893 3.625841 153 V 2.278241 3.580987 154 V 2.279624 3.533972 155 V 2.316280 3.724484 156 V 2.318615 3.591503 157 V 2.372396 3.754114 158 V 2.414592 3.847205 159 V 2.448607 3.809405 160 V 2.459889 3.794914 161 V 2.464061 3.874386 162 V 2.482322 3.840145 163 V 2.510885 4.035258 164 V 2.550399 3.953440 165 V 2.590767 4.382816 166 V 2.633653 4.414820 167 V 2.648745 4.252935 168 V 2.674128 4.230535 169 V 2.691907 4.389543 170 V 2.701516 4.314801 171 V 2.754766 4.306864 172 V 2.767576 4.287565 173 V 2.803451 4.638543 174 V 2.888686 4.501861 175 V 2.896756 4.660094 176 V 2.943394 4.756899 177 V 3.132753 4.935490 178 V 3.137583 4.878436 179 V 4.011861 10.923821 180 V 4.124318 10.774141 181 V 4.127729 10.127348 182 V 4.223114 10.317894 183 V 4.288367 10.231843 184 V 4.360762 10.435625 185 V 4.379902 10.329683 186 V 4.448622 10.394588 187 V 4.509002 10.502716 188 V 4.603253 10.567468 189 V 4.870948 11.529636 Total kinetic energy from orbitals= 4.958692628214D+02 Exact polarizability: 113.356 0.001 96.187 -1.770 0.000 95.221 Approx polarizability: 162.476 0.001 176.000 -16.890 0.003 166.125 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.9066 -6.4031 -4.6466 -4.5533 -0.0006 -0.0006 Low frequencies --- -0.0005 65.8880 111.1562 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842553 6.7630888 5.4515971 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.9066 65.8774 111.1555 Red. masses -- 7.0572 3.4203 2.2874 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5112 0.3411 1.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 5 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 7 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 8 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 9 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 10 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 11 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 14 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 15 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 16 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 17 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 18 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 19 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 20 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 21 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 22 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 23 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8481 162.6206 167.6481 Red. masses -- 4.4024 2.6033 4.6569 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0852 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 5 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 6 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 7 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 8 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 9 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 10 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 16 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 17 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 18 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 20 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 22 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 7 8 9 A A A Frequencies -- 232.5576 264.5666 391.1456 Red. masses -- 4.1723 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 4 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 5 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 6 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 7 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 8 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 9 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 10 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 13 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 16 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 17 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 18 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5286 549.2855 582.5790 Red. masses -- 3.2824 5.4810 3.8360 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1329 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 4 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.03 5 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 6 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 7 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 8 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 9 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 10 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 15 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 16 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 17 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 18 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 19 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 20 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 22 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 23 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 597.3781 700.9905 744.6189 Red. masses -- 5.4915 1.1696 6.5791 Frc consts -- 1.1546 0.3386 2.1492 IR Inten -- 2.4052 19.8472 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 5 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 6 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 7 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 8 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 9 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 10 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 13 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 16 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 17 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 18 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 20 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 22 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 23 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 16 17 18 A A A Frequencies -- 781.1954 817.5821 818.3729 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4360 0.9565 26.6078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 -0.01 0.00 -0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 0.02 0.07 0.04 -0.08 0.01 0.00 0.03 5 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 -0.13 0.05 0.00 6 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 0.13 0.05 0.00 7 6 -0.01 0.02 0.00 0.02 -0.04 0.01 0.12 -0.07 0.03 8 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 -0.40 0.20 0.48 9 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 -0.12 -0.07 -0.03 10 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 0.40 0.20 -0.48 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 -0.02 0.00 0.02 12 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 0.02 0.00 -0.02 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 -0.04 0.00 -0.01 14 1 0.19 0.10 0.02 -0.10 0.02 -0.04 0.06 0.02 0.00 15 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 -0.07 0.02 -0.11 16 6 -0.02 0.02 0.03 -0.06 0.02 0.00 0.04 0.00 0.01 17 1 0.19 -0.10 0.02 0.10 0.02 0.04 -0.06 0.02 0.00 18 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 0.07 0.02 0.11 19 8 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 837.5976 849.3895 866.8212 Red. masses -- 1.9909 1.6201 3.8477 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6362 1.7944 11.9642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 5 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 6 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 7 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 8 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 9 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 10 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 16 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 17 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 18 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8633 961.4571 961.7332 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6571 0.1785 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.06 0.02 -0.01 -0.12 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.01 0.10 0.00 3 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.02 0.10 0.00 4 6 -0.02 -0.04 -0.05 0.05 -0.02 -0.01 0.12 -0.04 0.03 5 1 -0.10 -0.23 0.24 -0.32 0.09 0.14 0.53 -0.12 -0.32 6 1 0.10 -0.23 -0.24 -0.31 -0.09 0.13 -0.54 -0.12 0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 8 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.09 0.16 -0.12 -0.03 0.00 -0.01 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.05 0.11 -0.11 12 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.04 0.11 0.11 13 6 0.10 -0.04 0.11 0.02 0.04 0.01 -0.07 -0.04 -0.01 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 15 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.07 -0.11 16 6 -0.10 -0.04 -0.11 0.02 -0.03 0.01 0.07 -0.04 0.01 17 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 18 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 19 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1226 1008.1341 1016.8862 Red. masses -- 3.5434 1.7772 5.8224 Frc consts -- 1.9729 1.0642 3.5473 IR Inten -- 62.0265 6.3562 2.3034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 0.04 0.03 2 6 0.00 0.04 0.01 -0.06 0.08 0.02 0.03 0.02 -0.02 3 6 0.00 0.04 -0.01 0.06 0.08 -0.02 0.03 -0.02 -0.02 4 6 0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 -0.04 0.03 5 1 -0.01 -0.02 -0.02 -0.33 0.04 0.01 0.08 0.05 -0.02 6 1 0.01 -0.02 0.02 0.33 0.04 -0.01 0.08 -0.05 -0.02 7 6 -0.05 0.00 -0.08 -0.02 0.02 0.02 0.21 -0.04 0.18 8 1 -0.38 -0.25 -0.15 0.12 -0.01 -0.07 0.22 -0.12 0.13 9 6 0.05 0.00 0.08 0.02 0.02 -0.02 0.21 0.04 0.18 10 1 0.38 -0.25 0.15 -0.12 -0.01 0.07 0.22 0.12 0.13 11 1 -0.07 0.03 0.00 -0.51 -0.01 0.25 -0.12 -0.05 -0.04 12 1 0.07 0.03 0.00 0.51 -0.01 -0.25 -0.12 0.05 -0.04 13 6 -0.03 -0.02 -0.01 -0.06 -0.03 -0.06 -0.02 0.03 -0.01 14 1 0.02 -0.03 0.00 -0.04 0.00 -0.07 -0.05 0.09 -0.05 15 1 -0.02 -0.03 -0.02 -0.05 -0.05 -0.05 0.01 -0.04 0.02 16 6 0.03 -0.02 0.01 0.06 -0.03 0.06 -0.02 -0.03 -0.01 17 1 -0.02 -0.03 0.00 0.04 0.00 0.07 -0.05 -0.09 -0.05 18 1 0.02 -0.03 0.02 0.05 -0.05 0.05 0.01 0.04 0.02 19 8 -0.06 0.17 0.02 0.01 -0.02 0.00 0.00 -0.18 -0.07 20 8 0.06 0.17 -0.02 -0.01 -0.02 0.00 0.00 0.18 -0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 -0.14 22 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 -0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 -0.16 28 29 30 A A A Frequencies -- 1024.9470 1051.8544 1072.3380 Red. masses -- 2.8537 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6118 5.3945 82.6107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 4 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 5 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 6 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 7 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 8 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 9 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 10 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 15 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 16 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 17 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 18 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 19 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 20 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 21 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 22 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1080.1973 1111.3731 1163.9689 Red. masses -- 3.0192 1.7462 1.5058 Frc consts -- 2.0756 1.2708 1.2020 IR Inten -- 1.4121 4.7895 9.4497 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 3 6 0.01 -0.01 0.00 0.04 0.00 0.06 -0.01 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 5 1 0.02 -0.02 0.03 0.04 -0.46 0.16 0.00 -0.03 0.02 6 1 -0.02 -0.02 -0.03 0.04 0.46 0.16 0.00 0.03 0.02 7 6 0.13 0.00 0.18 0.02 -0.01 0.01 0.02 0.03 0.01 8 1 0.60 -0.07 -0.07 -0.05 -0.08 -0.02 0.07 0.13 0.07 9 6 -0.13 0.00 -0.18 0.02 0.01 0.01 0.02 -0.03 0.01 10 1 -0.60 -0.07 0.07 -0.05 0.08 -0.02 0.07 -0.13 0.07 11 1 0.02 -0.01 0.02 0.19 0.02 0.24 -0.01 0.00 -0.05 12 1 -0.02 -0.01 -0.02 0.19 -0.02 0.24 -0.01 0.00 -0.05 13 6 0.00 0.00 0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 14 1 0.03 0.03 0.01 -0.11 0.18 -0.08 0.02 -0.04 0.02 15 1 -0.01 -0.03 -0.05 -0.08 0.24 -0.07 -0.01 0.02 -0.01 16 6 0.00 0.00 -0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 17 1 -0.03 0.03 -0.01 -0.11 -0.18 -0.08 0.02 0.04 0.02 18 1 0.01 -0.03 0.05 -0.08 -0.24 -0.07 -0.01 -0.02 -0.01 19 8 -0.12 0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 0.04 20 8 0.12 0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 0.02 0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6576 1191.3278 1198.8446 Red. masses -- 1.1792 1.1627 1.9772 Frc consts -- 0.9800 0.9723 1.6743 IR Inten -- 65.3571 0.0072 235.5809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 0.01 5 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 0.03 -0.21 0.13 6 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 0.03 0.21 0.13 7 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 8 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 -0.37 -0.35 -0.20 9 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 10 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 -0.37 0.35 -0.20 11 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 -0.13 -0.01 -0.19 12 1 0.22 -0.02 0.34 0.24 -0.05 0.49 -0.13 0.01 -0.19 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 0.05 -0.12 0.05 15 1 0.03 -0.01 0.04 0.04 -0.09 0.02 0.04 -0.10 0.02 16 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 0.05 0.12 0.05 18 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 0.04 0.10 0.02 19 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 21 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 22 1 0.03 0.00 0.05 0.00 0.01 0.00 -0.02 0.00 0.05 23 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 -0.17 0.00 -0.04 37 38 39 A A A Frequencies -- 1212.5824 1233.9267 1290.5952 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3210 4.8131 3.6962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.00 -0.01 0.00 -0.02 0.17 -0.09 -0.01 -0.02 0.01 6 1 0.00 -0.01 0.00 -0.02 -0.17 -0.09 0.01 -0.02 -0.01 7 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.03 0.08 0.02 -0.11 -0.06 -0.01 0.03 0.06 0.04 9 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 0.01 10 1 -0.03 0.08 -0.02 -0.11 0.06 -0.01 -0.03 0.06 -0.04 11 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 0.00 0.03 14 1 0.00 0.00 0.00 0.15 -0.22 0.15 -0.09 0.42 -0.14 15 1 0.00 0.00 0.00 -0.25 0.43 -0.28 0.16 -0.48 0.15 16 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 17 1 0.00 0.00 0.00 0.15 0.22 0.15 0.09 0.42 0.14 18 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 -0.16 -0.48 -0.15 19 8 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 23 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1305.0077 1324.0203 1370.2920 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8561 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 5 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 6 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 7 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 9 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 10 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 12 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 15 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 16 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 17 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 18 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 19 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1417 1459.6325 1461.2525 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7881 5.4392 58.7478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 4 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 5 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 6 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 8 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 9 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 10 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 15 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 16 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 17 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 18 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 19 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 20 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 22 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 23 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 46 47 48 A A A Frequencies -- 1483.5648 1518.1597 1539.0051 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6954 0.8049 9.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 3 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 4 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 5 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 6 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 9 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 10 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 11 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 12 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 16 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 17 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 18 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 49 50 51 A A A Frequencies -- 1568.9721 1573.4599 1613.1505 Red. masses -- 2.6924 1.2349 3.8026 Frc consts -- 3.9050 1.8013 5.8301 IR Inten -- 18.6399 1.1934 1.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 -0.05 0.02 0.07 -0.12 0.21 2 6 0.03 -0.08 0.09 -0.01 0.02 -0.02 -0.08 0.09 -0.21 3 6 0.03 0.08 0.09 -0.01 -0.02 -0.02 0.08 0.09 0.21 4 6 -0.02 -0.19 -0.09 0.00 0.05 0.02 -0.07 -0.12 -0.22 5 1 0.01 -0.17 0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 6 1 0.01 0.17 0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 7 6 0.00 0.13 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.08 -0.05 -0.13 0.04 0.02 0.04 -0.02 0.01 0.02 9 6 0.00 -0.13 0.01 -0.01 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.08 0.05 -0.13 0.04 -0.02 0.04 0.02 0.01 -0.02 11 1 -0.03 0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 -0.24 12 1 -0.03 -0.08 0.00 0.01 0.02 0.00 0.15 0.10 0.24 13 6 0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 14 1 -0.31 -0.01 -0.06 0.07 0.00 0.02 -0.21 0.00 -0.07 15 1 -0.06 -0.04 -0.26 0.01 0.00 0.06 -0.03 -0.05 -0.13 16 6 0.02 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 0.03 17 1 -0.31 0.01 -0.06 0.07 0.00 0.02 0.21 0.00 0.07 18 1 -0.06 0.04 -0.26 0.01 0.00 0.06 0.03 -0.05 0.13 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 0.03 0.08 0.00 0.03 0.00 0.00 0.00 22 1 -0.23 0.00 -0.36 -0.38 0.00 -0.57 0.00 0.00 0.00 23 1 -0.38 0.00 0.12 -0.66 0.00 0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7106 3016.5015 3032.3291 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6973 36.2148 76.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.09 0.13 0.36 -0.10 0.15 0.42 15 1 0.01 0.00 0.00 0.53 0.18 -0.15 0.49 0.16 -0.14 16 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.03 0.03 -0.02 17 1 0.00 0.00 0.01 0.09 0.13 -0.36 -0.10 -0.15 0.42 18 1 0.01 0.00 0.00 -0.53 0.18 0.15 0.49 -0.16 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4187 3058.2847 3111.4983 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7198 54.7732 40.9677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 14 1 -0.11 0.21 0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 1 -0.36 -0.13 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 16 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 17 1 0.11 0.21 -0.54 -0.10 -0.19 0.49 0.00 0.00 0.00 18 1 0.36 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3556 3163.3334 3182.8061 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0025 2.4065 29.6869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 5 1 -0.13 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 6 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 12 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 18 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6378 3240.2346 3259.6169 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2838 0.3587 8.2285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.885291806.471491945.97986 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00001 Z -0.02683 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99904 0.92742 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38773 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.93 189.70 233.97 241.21 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.45 1205.11 1222.08 1247.16 1332.11 1383.32 1383.72 1398.67 1450.48 1463.07 1474.67 1513.38 1542.85 1554.16 1599.02 1674.69 1708.77 1714.05 1724.87 1744.63 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.41 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.43 4340.07 4362.84 4364.41 4400.18 4476.75 4547.04 4551.33 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133026D-72 -72.876063 -167.803335 Total V=0 0.126374D+17 16.101657 37.075435 Vib (Bot) 0.279716D-86 -86.553282 -199.296297 Vib (Bot) 1 0.313241D+01 0.495878 1.141802 Vib (Bot) 2 0.184212D+01 0.265317 0.610914 Vib (Bot) 3 0.154549D+01 0.189067 0.435343 Vib (Bot) 4 0.124216D+01 0.094179 0.216855 Vib (Bot) 5 0.120299D+01 0.080264 0.184814 Vib (Bot) 6 0.845971D+00 -0.072644 -0.167270 Vib (Bot) 7 0.732490D+00 -0.135198 -0.311306 Vib (Bot) 8 0.458611D+00 -0.338555 -0.779552 Vib (Bot) 9 0.303864D+00 -0.517321 -1.191176 Vib (Bot) 10 0.285899D+00 -0.543787 -1.252117 Vib (Bot) 11 0.260889D+00 -0.583544 -1.343661 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265728D+03 2.424437 5.582474 Vib (V=0) 1 0.367206D+01 0.564910 1.300753 Vib (V=0) 2 0.240877D+01 0.381795 0.879115 Vib (V=0) 3 0.212436D+01 0.327228 0.753471 Vib (V=0) 4 0.183902D+01 0.264586 0.609232 Vib (V=0) 5 0.180276D+01 0.255939 0.589321 Vib (V=0) 6 0.148268D+01 0.171049 0.393854 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071319 0.164219 Vib (V=0) 9 0.108509D+01 0.035467 0.081665 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645119D+06 5.809640 13.377191 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000159 -0.000000145 -0.000000321 2 6 -0.000001652 0.000000186 0.000000382 3 6 -0.000000009 -0.000000523 0.000001448 4 6 0.000000658 -0.000000355 -0.000001583 5 1 -0.000001136 -0.000000263 -0.000000177 6 1 -0.000001199 -0.000000060 -0.000000058 7 6 0.000007020 -0.000000829 0.000000113 8 1 0.000001725 -0.000000300 -0.000000268 9 6 0.000002914 0.000001931 0.000000855 10 1 -0.000000245 0.000000288 0.000000735 11 1 -0.000000136 -0.000000055 -0.000000191 12 1 -0.000000759 0.000000176 0.000000599 13 6 0.000000491 0.000000536 -0.000001179 14 1 0.000000978 0.000000214 -0.000001092 15 1 0.000000324 -0.000000103 -0.000001530 16 6 0.000000561 0.000000347 -0.000001388 17 1 0.000000986 -0.000000031 -0.000001002 18 1 0.000000172 0.000000037 -0.000001728 19 8 -0.000003697 -0.000001560 -0.000000358 20 8 -0.000003653 -0.000002773 0.000002347 21 6 -0.000003292 0.000002962 -0.000000668 22 1 0.000001077 0.000001150 0.000003052 23 1 -0.000000970 -0.000000832 0.000002013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007020 RMS 0.000001585 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005756 RMS 0.000000915 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31354 0.31973 0.32373 0.32975 0.33210 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40583 Eigenvalues --- 0.42544 0.43450 0.44316 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 0.56947 0.56942 0.17308 -0.17307 -0.15255 D67 D3 D33 D20 D46 1 0.15253 -0.12041 0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 73.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34819 0.00000 0.00000 0.00014 0.00014 4.34833 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R8 4.34854 0.00000 0.00000 -0.00022 -0.00022 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R14 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R15 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R24 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 2.06893 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69853 0.00000 0.00000 -0.00004 -0.00004 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A7 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A8 1.64396 0.00000 0.00000 -0.00002 -0.00002 1.64394 A9 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A10 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A12 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A13 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A14 1.64389 0.00000 0.00000 0.00005 0.00005 1.64394 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A17 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A20 1.86843 0.00000 0.00000 -0.00004 -0.00004 1.86838 A21 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A22 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A23 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A24 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A25 1.86833 0.00000 0.00000 0.00005 0.00005 1.86838 A26 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A27 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A28 2.22092 0.00000 0.00000 -0.00003 -0.00003 2.22089 A29 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A30 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A31 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A32 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A39 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A40 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A44 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 A45 1.87259 0.00000 0.00000 0.00001 0.00001 1.87260 A46 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A47 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A48 1.91793 0.00000 0.00000 0.00001 0.00001 1.91795 A49 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15236 0.00000 0.00000 0.00002 0.00002 -1.15234 D2 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D3 0.58099 0.00000 0.00000 -0.00003 -0.00003 0.58096 D4 1.73966 0.00000 0.00000 0.00003 0.00003 1.73970 D5 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09520 D6 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.89298 0.00000 0.00000 0.00001 0.00001 2.89298 D9 -2.89299 0.00000 0.00000 0.00000 0.00000 -2.89298 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -3.03989 0.00000 0.00000 0.00002 0.00002 -3.03987 D12 0.99650 0.00000 0.00000 0.00001 0.00001 0.99651 D13 -1.00148 0.00000 0.00000 0.00003 0.00003 -1.00145 D14 -0.92573 0.00000 0.00000 0.00001 0.00001 -0.92572 D15 3.11065 0.00000 0.00000 0.00000 0.00000 3.11066 D16 1.11268 0.00000 0.00000 0.00002 0.00002 1.11270 D17 1.11973 0.00000 0.00000 0.00002 0.00002 1.11975 D18 -1.12707 0.00000 0.00000 0.00001 0.00001 -1.12706 D19 -3.12504 0.00000 0.00000 0.00002 0.00002 -3.12502 D20 -0.55054 0.00000 0.00000 0.00007 0.00007 -0.55048 D21 -2.72549 0.00000 0.00000 0.00007 0.00007 -2.72543 D22 1.55802 0.00000 0.00000 0.00007 0.00007 1.55809 D23 1.21342 0.00000 0.00000 0.00000 0.00000 1.21342 D24 -0.96153 0.00000 0.00000 0.00001 0.00001 -0.96153 D25 -2.96121 0.00000 0.00000 0.00001 0.00001 -2.96120 D26 3.00530 0.00000 0.00000 0.00004 0.00004 3.00534 D27 0.83035 0.00000 0.00000 0.00004 0.00004 0.83039 D28 -1.16932 0.00000 0.00000 0.00004 0.00004 -1.16928 D29 1.15231 0.00000 0.00000 0.00003 0.00003 1.15235 D30 -1.73973 0.00000 0.00000 0.00004 0.00004 -1.73970 D31 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D32 0.09517 0.00000 0.00000 0.00003 0.00003 0.09520 D33 -0.58093 0.00000 0.00000 -0.00003 -0.00003 -0.58096 D34 2.81021 0.00000 0.00000 -0.00002 -0.00002 2.81018 D35 -0.99651 0.00000 0.00000 0.00000 0.00000 -0.99651 D36 3.03986 0.00000 0.00000 0.00000 0.00000 3.03987 D37 1.00145 0.00000 0.00000 0.00000 0.00000 1.00145 D38 -3.11066 0.00000 0.00000 0.00001 0.00001 -3.11066 D39 0.92571 0.00000 0.00000 0.00001 0.00001 0.92572 D40 -1.11270 0.00000 0.00000 0.00000 0.00000 -1.11270 D41 1.12706 0.00000 0.00000 0.00000 0.00000 1.12706 D42 -1.11975 0.00000 0.00000 0.00000 0.00000 -1.11975 D43 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D44 2.72536 0.00000 0.00000 0.00006 0.00006 2.72543 D45 -1.55815 0.00000 0.00000 0.00006 0.00006 -1.55809 D46 0.55041 0.00000 0.00000 0.00007 0.00007 0.55048 D47 0.96151 0.00000 0.00000 0.00001 0.00001 0.96153 D48 2.96118 0.00000 0.00000 0.00002 0.00002 2.96120 D49 -1.21344 0.00000 0.00000 0.00002 0.00002 -1.21342 D50 -0.83040 0.00000 0.00000 0.00001 0.00001 -0.83039 D51 1.16927 0.00000 0.00000 0.00001 0.00001 1.16928 D52 -3.00535 0.00000 0.00000 0.00001 0.00001 -3.00534 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 1.77278 0.00000 0.00000 0.00007 0.00007 1.77285 D55 -1.91795 0.00000 0.00000 0.00001 0.00001 -1.91794 D56 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77285 D57 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D58 2.59239 0.00000 0.00000 0.00001 0.00001 2.59239 D59 1.91800 0.00000 0.00000 -0.00006 -0.00006 1.91794 D60 -2.59242 0.00000 0.00000 0.00002 0.00002 -2.59239 D61 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D62 2.16076 0.00000 0.00000 -0.00011 -0.00011 2.16065 D63 -2.47166 0.00000 0.00000 -0.00009 -0.00009 -2.47174 D64 0.18721 0.00000 0.00000 -0.00005 -0.00005 0.18717 D65 -2.16072 0.00000 0.00000 0.00007 0.00007 -2.16065 D66 -0.18727 0.00000 0.00000 0.00011 0.00011 -0.18717 D67 2.47170 0.00000 0.00000 0.00004 0.00004 2.47174 D68 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D69 2.16740 0.00000 0.00000 -0.00008 -0.00008 2.16732 D70 -2.09723 0.00000 0.00000 -0.00008 -0.00008 -2.09732 D71 -2.16724 0.00000 0.00000 -0.00007 -0.00007 -2.16732 D72 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D73 2.01863 0.00000 0.00000 -0.00008 -0.00008 2.01855 D74 2.09740 0.00000 0.00000 -0.00008 -0.00008 2.09732 D75 -2.01847 0.00000 0.00000 -0.00008 -0.00008 -2.01855 D76 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D77 -0.30155 0.00000 0.00000 0.00011 0.00011 -0.30144 D78 1.78311 0.00000 0.00000 0.00013 0.00013 1.78325 D79 -2.37615 0.00000 0.00000 0.00012 0.00012 -2.37604 D80 0.30157 0.00000 0.00000 -0.00013 -0.00013 0.30144 D81 -1.78310 0.00000 0.00000 -0.00014 -0.00014 -1.78325 D82 2.37617 0.00000 0.00000 -0.00013 -0.00013 2.37604 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.745797D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.301 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3834 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(9,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0983 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5407 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1311 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7621 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3188 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.0009 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6681 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.4782 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.1917 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.9484 -DE/DX = 0.0 ! ! A10 A(4,3,9) 97.3154 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.0009 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.6695 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.4813 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.1879 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.9488 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5418 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7618 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1307 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.5805 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.0529 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2651 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.2471 -DE/DX = 0.0 ! ! A23 A(8,7,19) 116.4615 -DE/DX = 0.0 ! ! A24 A(9,7,19) 108.9504 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.0477 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.5797 -DE/DX = 0.0 ! ! A27 A(3,9,20) 102.2657 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.2491 -DE/DX = 0.0 ! ! A29 A(7,9,20) 108.9513 -DE/DX = 0.0 ! ! A30 A(10,9,20) 116.4618 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.1649 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.0583 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8253 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.3235 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.9631 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.1839 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8256 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.1649 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.0577 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.9627 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.1841 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.3239 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(9,20,21) 105.8368 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2917 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8906 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.561 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8896 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5617 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5842 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0255 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.1562 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.2883 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6755 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.4553 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -161.0108 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7553 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7559 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.1726 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.0951 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3803 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.0405 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.2273 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 63.7518 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.156 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.5762 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0517 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -31.5437 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -156.1592 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 89.268 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 69.5237 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.0919 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.6646 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.191 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.5754 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.9973 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.0227 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -99.6794 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.1551 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.4529 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.2848 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 161.0131 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.0958 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.1713 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 57.3789 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2278 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.0393 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -63.7531 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.5757 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.1572 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0504 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 156.1519 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -89.2755 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 31.5361 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.0906 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.6632 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -69.5252 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.5783 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.9942 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.1941 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0007 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5726 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -109.8906 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5757 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0038 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 148.5329 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 109.8934 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -148.5347 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0021 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.8023 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -141.6155 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) 10.7266 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -123.8004 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) -10.7299 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 141.6179 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0044 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 124.1828 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.1627 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -124.174 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0044 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 115.659 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.1719 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -115.6497 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0048 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2776 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 102.1649 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -136.1436 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 17.2789 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -102.1643 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 136.1444 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C9H12O2|SG3415|31- Oct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7852505284,0.705717421,1.529 1662991|C,-1.107809945,1.3663634385,0.3580301979|C,-1.1079004596,-1.36 64250586,0.3581166786|C,-0.7852900412,-0.7057200481,1.5292008849|H,-0. 3184668916,1.2453500782,2.3493168891|H,-0.3185393344,-1.2453330522,2.3 493835666|C,0.7165817139,0.6916882066,-0.8711311678|H,0.3886048643,1.3 46204793,-1.6670415644|C,0.7166438583,-0.6917107011,-0.8711435462|H,0. 3886819602,-1.3462710196,-1.6670217365|H,-0.970503435,-2.4453724879,0. 3056235388|H,-0.9703750364,2.4453032397,0.3054741803|C,-2.115599997,-0 .7788639676,-0.608014275|H,-1.944294975,-1.1718105465,-1.6192295151|H, -3.1129180225,-1.1399002427,-0.321300318|C,-2.115591517,0.7787975931,- 0.6080200771|H,-1.9443601557,1.1717285132,-1.6192537887|H,-3.11287924, 1.1398504374,-0.3212251087|O,1.7804853611,1.1440652985,-0.0942378962|O ,1.780542699,-1.1440197041,-0.0942320672|C,2.578797498,0.0000406416,0. 1736997989|H,3.4675864989,0.0000492645,-0.4820720288|H,2.8772281248,0. 0000579028,1.2257600554||Version=EM64W-G09RevD.01|State=1-A|HF=-500.49 05865|RMSD=5.765e-009|RMSF=1.585e-006|ZeroPoint=0.1934437|Thermal=0.20 29314|Dipole=-0.062363,-0.0000205,-0.4249182|DipoleDeriv=-0.149837,0.2 065185,0.1192663,-0.0338232,-0.0099096,0.0164664,0.1843286,0.0268654,- 0.0444933,0.1646881,-0.154112,0.0429094,-0.0079504,0.1160751,-0.016451 ,-0.0363877,0.0082134,0.0083714,0.1646497,0.1541035,0.0429274,0.007873 5,0.1160617,0.0164831,-0.0363299,-0.0082344,0.0083435,-0.1498082,-0.20 6484,0.1192501,0.0338727,-0.0098545,-0.0164977,0.1842238,-0.0268774,-0 .0444139,0.0593259,-0.0515913,-0.1214458,-0.0195489,0.0108296,-0.06313 61,-0.0560055,-0.0593949,-0.0461882,0.0593301,0.0515785,-0.1214423,0.0 195418,0.0108307,0.0631465,-0.0559974,0.059403,-0.0462036,0.7230164,0. 2550101,0.0150854,0.5374383,0.1342642,-0.0452803,0.4148223,0.098411,0. 0772947,0.0036233,-0.0387839,-0.018905,0.0000116,0.0617015,0.0384888,- 0.0293067,0.0956656,-0.0344763,0.7231615,-0.2550064,0.0150536,-0.53738 3,0.1342692,0.0452619,0.4149324,-0.0984078,0.0772366,0.0035948,0.03877 69,-0.0188832,-0.0000423,0.0617073,-0.0384736,-0.0292725,-0.0956589,-0 .0344724,0.027621,-0.0108866,-0.0273021,0.0154772,-0.1377506,0.0017237 ,-0.034047,0.0167903,0.0400862,0.0276285,0.0108768,-0.0273104,-0.01548 94,-0.1377475,-0.0017082,-0.0340509,-0.0167741,0.0400926,0.0994127,0.0 0569,-0.0604691,0.007415,-0.002661,0.0128622,0.0213461,0.101903,0.1861 039,0.031163,0.0380706,0.063805,0.0060855,-0.0196217,-0.060152,-0.0401 232,-0.1070432,-0.1492743,-0.2008081,-0.1147307,0.0052105,-0.0146059,0 .0250443,0.014862,0.0048422,-0.0056032,0.0200193,0.0993909,-0.0056991, -0.0604498,-0.0074208,-0.0026603,-0.0128583,0.0213408,-0.1019005,0.186 1191,0.0311647,-0.0380636,0.0637931,-0.0060724,-0.0196207,0.0601536,-0 .0401261,0.1070414,-0.1492809,-0.2007877,0.1147266,0.00522,0.0146091,0 .025038,-0.0148686,0.00487,0.0055931,0.0200095,-1.239622,-0.0273439,-0 .0570097,-0.0319722,-0.5101386,0.0646385,-0.5846369,-0.1052614,-0.1916 357,-1.2397224,0.0273385,-0.0569562,0.0319373,-0.5101489,-0.0646336,-0 .5847969,0.1052699,-0.1915712,1.3271303,0.0000157,0.002864,0.0000686,0 .6170315,-0.0000346,0.2259949,-0.0000017,0.4946854,-0.3090249,-0.00000 33,0.0793779,-0.0000173,0.0166575,0.0000055,0.1984994,0.0000032,-0.092 8294,-0.0552906,-0.0000007,-0.0045892,-0.0000048,0.0306027,0.0000018,- 0.11412,-0.0000018,-0.133523|Polar=113.2407597,0.0009277,96.1870854,-2 .283134,0.0002352,95.3365514|PG=C01 [X(C9H12O2)]|NImag=1||0.23430389,0 .04382528,0.65085171,0.21281758,0.00520392,0.64383065,-0.08473436,0.04 136781,-0.10292266,0.25085379,0.02679249,-0.17308842,0.13323052,0.0547 9755,0.66699318,-0.08218547,0.07634403,-0.28635105,0.21523942,-0.13437 409,0.48525752,0.00223797,0.01192989,-0.00324144,-0.00926344,0.0018339 9,0.01443638,0.25084680,-0.00795915,-0.03520488,-0.02560644,-0.0018334 7,-0.00522261,-0.00705975,-0.05476422,0.66701380,0.01273704,-0.0691842 5,0.02378948,0.01443891,0.00705659,-0.04411894,0.21524824,0.13435149,0 .48526221,-0.07120671,0.02160916,-0.03179945,0.00223639,0.00795762,0.0 1274122,-0.08473968,-0.02680417,-0.08219370,0.23430081,-0.02162452,-0. 30417595,-0.02859456,-0.01193520,-0.03519866,0.06918854,-0.04137688,-0 .17310094,-0.07635232,-0.04378531,0.65086092,-0.03179682,0.02860792,-0 .10799576,-0.00324070,0.02561039,0.02378604,-0.10292727,-0.13323499,-0 .28634600,0.21282429,-0.00521274,0.64383114,-0.08906785,-0.06773440,-0 .10064290,0.00067520,-0.00392546,-0.00769801,0.00564595,-0.00051174,-0 .00261782,0.00136704,0.00455274,-0.00000867,0.08522892,-0.06310662,-0. 12677512,-0.10226869,0.00940814,0.01075525,0.01278276,0.00065143,-0.00 562836,0.00225917,-0.01419337,-0.01138012,-0.02626149,0.06684868,0.132 28999,-0.09723287,-0.10052107,-0.21303168,-0.01498280,-0.01495178,-0.0 1427246,-0.00293436,0.00074988,0.00305924,0.00105943,0.00021907,0.0035 6861,0.10999593,0.11099443,0.22282117,0.00136777,-0.00455342,-0.000007 25,0.00564614,0.00051091,-0.00261819,0.00067423,0.00392557,-0.00769916 ,-0.08906138,0.06772569,-0.10063875,-0.00222770,0.00035273,0.00180098, 0.08522157,0.01419248,-0.01137932,0.02626265,-0.00065210,-0.00562874,- 0.00225857,-0.00940855,0.01075563,-0.01278412,0.06309842,-0.12677109,0 .10226943,-0.00035248,0.00126505,-0.00028703,-0.06683894,0.13228530,0. 00105847,-0.00021815,0.00356725,-0.00293453,-0.00074913,0.00305957,-0. 01498121,0.01495131,-0.01427308,-0.09722946,0.10052144,-0.21304337,0.0 0180107,0.00028683,-0.00017352,0.10999242,-0.11099541,0.22283404,0.000 76664,-0.03104366,0.03096895,0.02873533,-0.00620938,-0.04699016,0.0087 0003,-0.00450259,-0.02202821,0.00403570,0.02851888,0.00949310,-0.00167 098,-0.00054894,-0.00013687,-0.00090198,0.00059301,0.00050950,0.299999 64,-0.00514680,0.04103854,-0.03303274,-0.03748614,-0.00984507,0.055494 85,-0.03081732,-0.00439209,0.05296355,-0.00902911,-0.04485082,-0.02470 984,0.00262494,0.00023117,-0.00163044,0.00236274,-0.00014591,-0.001745 93,-0.00128306,0.69123125,0.00292586,0.02918185,-0.02884018,-0.0255632 0,0.00466020,0.02421501,-0.00944592,0.00088027,0.01557382,0.00182767,- 0.01823600,-0.01696163,0.00165550,-0.00031465,-0.00140356,0.00088204,- 0.00033077,-0.00052077,0.24432083,-0.18436301,0.40857577,-0.00091158,0 .00408074,-0.00389271,-0.00649202,-0.00159306,0.01184308,-0.00257372,0 .00031903,0.00626687,-0.00185619,-0.00581707,-0.00133772,0.00021120,0. 00017307,-0.00005656,0.00026034,-0.00001125,-0.00021144,-0.05168359,0. 03699959,-0.07339556,0.07278078,0.00060995,-0.00153775,0.00144345,0.00 310917,0.00173069,-0.00423165,0.00107089,-0.00055298,-0.00164768,0.000 33218,0.00168214,-0.00003221,-0.00006184,-0.00001376,-0.00001910,-0.00 011034,-0.00001000,0.00007689,0.04908577,-0.17053481,0.14425269,-0.055 10585,0.17007527,0.00084913,-0.00458270,0.00416275,0.00697759,0.001184 47,-0.01238162,0.00180100,-0.00038369,-0.00517927,0.00158872,0.0050784 4,0.00128272,-0.00034428,-0.00006680,0.00014238,-0.00020019,-0.0000246 0,0.00018731,-0.08986972,0.15385806,-0.19543497,0.08491404,-0.14754561 ,0.20650116,0.00403276,-0.02851316,0.00948987,0.00869715,0.00450334,-0 .02202267,0.02872430,0.00620586,-0.04697322,0.00076754,0.03103842,0.03 095880,-0.00090164,-0.00059291,0.00050933,-0.00167038,0.00054905,-0.00 013705,-0.05810188,0.05259626,0.00308002,0.00321150,0.01000227,0.00292 987,0.30002145,0.00902649,-0.04485015,0.02471496,0.03082521,-0.0043979 5,-0.05297204,0.03747572,-0.00984596,-0.05548318,0.00514863,0.04103856 ,0.03302557,-0.00236288,-0.00014575,0.00174595,-0.00262455,0.00023138, 0.00163028,-0.05257974,-0.34537823,0.02216015,0.00880257,-0.00642424,- 0.01001527,0.00126443,0.69125298,0.00183077,0.01823289,-0.01696378,-0. 00944679,-0.00087934,0.01557281,-0.02555520,-0.00465654,0.02421098,0.0 0292187,-0.02918213,-0.02883137,0.00088228,0.00033057,-0.00052084,0.00 165527,0.00031463,-0.00140349,0.00308175,-0.02216083,-0.07976489,-0.00 118318,0.02099964,0.00787591,0.24432499,0.18437267,0.40857620,-0.00185 594,0.00581671,-0.00133768,-0.00257410,-0.00031854,0.00626721,-0.00649 000,0.00159296,0.01183875,-0.00091137,-0.00408016,-0.00389201,0.000260 27,0.00001125,-0.00021140,0.00021112,-0.00017310,-0.00005652,0.0032144 3,-0.00879938,-0.00118117,-0.00130242,0.00027962,0.00098795,-0.0516836 6,-0.03700258,-0.07339135,0.07277741,-0.00033239,0.00168263,0.00003217 ,-0.00107109,-0.00055293,0.00164836,-0.00310873,0.00173064,0.00423103, -0.00060986,-0.00153806,-0.00144356,0.00011031,-0.00001000,-0.00007687 ,0.00006190,-0.00001378,0.00001910,-0.01000170,-0.00642400,-0.02099801 ,-0.00027961,-0.00014698,0.00082570,-0.04908724,-0.17055273,-0.1442596 0,0.05510713,0.17009253,0.00158845,-0.00507822,0.00128257,0.00180143,0 .00038335,-0.00517961,0.00697477,-0.00118414,-0.01237704,0.00084898,0. 00458206,0.00416186,-0.00020015,0.00002460,0.00018729,-0.00034419,0.00 006684,0.00014231,0.00292829,0.01001405,0.00787566,0.00098809,-0.00082 571,-0.00074161,-0.08986455,-0.15386274,-0.19542493,0.08491258,0.14755 325,0.20648853,0.00664723,-0.00190963,-0.00172789,-0.00002117,-0.00192 229,-0.00101830,-0.04267627,0.03656677,-0.00848864,0.00291188,-0.00559 709,-0.00021158,0.00032344,-0.00002884,-0.00014807,-0.00358839,-0.0007 3507,0.00191652,-0.00121993,0.00211652,0.00119744,0.00017754,-0.000266 11,-0.00006523,-0.00129684,-0.00803651,0.00181276,0.00040366,0.0002767 4,-0.00029525,0.04103613,0.00063186,0.00061418,-0.00325581,0.00021454, 0.00045438,0.00011663,0.04053206,-0.32769252,-0.01778552,0.00222183,-0 .01153461,0.00225854,0.00014481,-0.00064512,0.00010435,-0.00113571,0.0 0085896,0.00014065,0.00036815,0.00017806,0.00025386,0.00003713,-0.0000 5875,-0.00001530,0.00065165,-0.00175374,0.00016795,-0.00028953,0.00008 504,0.00059478,-0.04309311,0.34643724,-0.00470950,-0.00073681,-0.00440 833,-0.00069202,0.00072050,-0.00074427,-0.00862558,-0.01098783,-0.0513 4025,0.00289026,-0.03096469,0.00325782,-0.00012021,-0.00175411,0.00017 646,0.00245377,0.00072187,0.00013708,0.00064006,-0.00074687,-0.0004013 6,-0.00022342,0.00015367,0.00011603,0.00071355,0.00439851,-0.00057162, -0.00014007,0.00004660,0.00001354,0.01062551,0.01800107,0.05144987,0.0 0291164,0.00559488,-0.00021092,-0.04267957,-0.03657769,-0.00848701,-0. 00002121,0.00192229,-0.00101896,0.00664722,0.00190992,-0.00172731,-0.0 0358805,0.00073541,0.00191639,0.00032340,0.00002878,-0.00014806,-0.001 29936,0.00804010,0.00181411,0.00040395,-0.00027665,-0.00029565,-0.0012 2039,-0.00211724,0.00119770,0.00017758,0.00026612,-0.00006534,-0.00030 418,-0.00020458,0.00031941,0.04104204,-0.00222195,-0.01153231,-0.00225 813,-0.04054268,-0.32768723,0.01780262,-0.00021452,0.00045426,-0.00011 648,-0.00063256,0.00061396,0.00325555,0.00113601,0.00085876,-0.0001407 9,-0.00014490,-0.00064502,-0.00010429,-0.00065087,-0.00175571,-0.00016 819,0.00028940,0.00008529,-0.00059473,-0.00036803,0.00017841,-0.000254 22,-0.00003713,-0.00005876,0.00001532,0.00020462,0.00000572,-0.0001244 8,0.04310392,0.34643113,0.00289155,0.03096611,0.00325613,-0.00862272,0 .01100482,-0.05134061,-0.00069206,-0.00072061,-0.00074393,-0.00470932, 0.00073654,-0.00440900,0.00245356,-0.00072213,0.00013719,-0.00012001,0 .00175420,0.00017631,0.00071505,-0.00440081,-0.00057242,-0.00014015,-0 .00004682,0.00001369,0.00064049,0.00074730,-0.00040148,-0.00022345,-0. 00015369,0.00011609,0.00031938,0.00012445,0.00004878,0.01062047,-0.018 01844,0.05145262,-0.00023779,-0.00120590,0.00373774,0.00273906,-0.0217 4499,-0.00094717,-0.11746492,0.03419675,-0.06877577,-0.00339462,0.0046 9632,-0.00406124,-0.00083065,0.00021596,0.00065915,0.00479025,0.000846 86,0.00008032,-0.00291497,0.00586950,0.00177797,0.00076836,-0.00030695 ,-0.00052681,-0.01771535,-0.00553513,0.00213173,0.00073512,0.00023559, -0.00169432,-0.00075950,-0.00082236,-0.00066960,-0.00312842,-0.0010879 4,-0.00282784,0.52307262,-0.00058692,-0.00458205,0.00483589,-0.0109471 3,-0.01671180,-0.01072830,0.03136859,-0.10804941,0.01823212,-0.0095357 9,0.01843167,-0.00196507,0.00072105,-0.00027114,0.00036667,0.00103647, -0.00088522,-0.00376213,0.00012301,0.00050665,0.00075007,-0.00028395,- 0.00010727,0.00041213,-0.00206397,0.00067998,-0.00075884,0.00069822,-0 .00008613,-0.00035445,0.02259618,-0.00828526,0.01942322,0.00208263,0.0 0068683,-0.00161237,0.02504168,0.45861748,0.00258577,0.00699447,-0.003 83665,0.00359546,-0.02060053,0.00708468,-0.05889476,0.02643814,-0.1206 8336,-0.02245175,0.00357184,-0.02590126,0.00035429,0.00036139,0.000049 72,-0.00480913,-0.00327871,-0.00119270,0.00141137,-0.00326017,-0.00135 269,-0.00035930,0.00021065,0.00030349,0.00311924,0.00330837,-0.0010549 7,0.00276689,0.00015665,0.00029378,0.00039563,-0.00179154,0.00255442,- 0.00391154,-0.00115004,-0.00142638,-0.03002907,0.03416402,0.55335252,0 .00015088,0.00022813,0.00018857,-0.00020163,-0.00074693,0.00002354,0.0 0130739,-0.01013702,-0.02363116,-0.00140434,0.00302638,-0.00282696,0.0 0001389,-0.00003962,0.00004074,-0.00074753,-0.00064664,-0.00091812,-0. 00009781,-0.00040467,0.00037951,-0.00019440,-0.00005825,0.00002145,-0. 00014456,0.00011125,-0.00287472,-0.00042122,0.00040352,0.00056835,0.00 048215,-0.00000490,0.00103392,-0.00015045,-0.00010431,-0.00001989,-0.0 5607242,0.01478826,0.04199367,0.06210185,-0.00008108,-0.00101728,0.000 65011,0.00178934,-0.00324338,0.00051417,-0.00431389,0.00626297,0.01044 733,0.00233343,0.00076292,0.00184338,-0.00011533,0.00012103,-0.0000142 8,0.00048193,0.00029908,0.00030786,0.00010225,0.00007926,-0.00039930,- 0.00001812,-0.00009190,0.00000795,-0.00005257,-0.00011963,0.00042627,- 0.00036270,0.00011209,0.00005774,-0.00055223,0.00040260,-0.00035077,-0 .00061349,-0.00056876,-0.00089192,0.01522531,-0.08101293,-0.08091474,- 0.01740102,0.08834576,0.00027981,0.00109288,0.00049727,-0.00066569,-0. 00009771,0.00066219,0.00158889,-0.00793256,-0.01975937,-0.00182299,0.0 0374238,-0.00235401,0.00011293,-0.00012107,-0.00005641,-0.00119022,-0. 00080359,-0.00050627,0.00062563,-0.00070596,-0.00009115,-0.00003119,-0 .00005230,0.00023134,0.00209536,-0.00027646,-0.00025084,-0.00148931,-0 .00008604,0.00091729,-0.00032893,0.00041504,0.00061253,0.00028499,-0.0 0003286,-0.00021751,0.04009707,-0.08224478,-0.26221900,-0.04202630,0.0 8639082,0.28664167,0.00032776,-0.00226657,0.00103914,0.00058819,0.0004 8130,-0.00131558,-0.02243071,-0.00499067,-0.00135421,0.00087677,0.0035 9998,0.00232845,-0.00012953,-0.00000407,0.00004183,0.00058853,0.000122 11,-0.00032153,-0.00044570,0.00243177,0.00084343,0.00011936,-0.0001011 1,-0.00016763,-0.00106276,-0.00141600,-0.00075912,0.00054695,0.0001163 6,-0.00031563,0.00034717,0.00047875,-0.00015726,-0.00013711,0.00007475 ,0.00011129,-0.25516731,-0.07680958,0.06621945,-0.00548685,-0.00129488 ,0.00323193,0.27866157,0.00032128,0.00097664,-0.00100180,0.00112184,-0 .00324379,0.00274370,0.01121087,0.00527851,-0.00166100,0.00053163,-0.0 0148302,-0.00095861,-0.00001108,0.00005761,-0.00010492,-0.00049964,-0. 00008392,0.00011725,0.00058285,-0.00094743,-0.00043765,0.00012641,0.00 005769,-0.00002191,0.00116070,0.00078199,0.00032826,-0.00035566,-0.000 06379,0.00026827,-0.00062596,0.00011152,-0.00026148,-0.00150206,-0.000 17603,-0.00045156,-0.07202066,-0.07002326,0.02083992,0.01063222,0.0037 3844,-0.00305738,0.07674623,0.08329334,0.00014601,-0.00054677,0.001006 01,-0.00007366,-0.00041944,-0.00116149,-0.02263213,-0.00715270,0.00178 341,-0.00075627,0.00231352,0.00115865,-0.00009561,-0.00002031,0.000044 22,0.00097370,0.00018686,-0.00033274,-0.00026887,0.00082643,0.00012487 ,0.00008191,-0.00013064,0.00003510,-0.00033955,-0.00098103,-0.00030729 ,-0.00055110,0.00013799,0.00038468,0.00066102,0.00003074,0.00057210,-0 .00011912,-0.00001417,0.00012839,0.06280948,0.02119507,-0.06748421,0.0 3002698,0.00929884,-0.00972131,-0.06805980,-0.02425334,0.07136657,-0.0 0339558,-0.00469486,-0.00406030,-0.11747025,-0.03419974,-0.06877403,0. 00273959,0.02174217,-0.00094749,-0.00023743,0.00120546,0.00373712,0.00 478914,-0.00084717,0.00008104,-0.00083055,-0.00021587,0.00065913,-0.01 771997,0.00553505,0.00213216,0.00073523,-0.00023551,-0.00169456,-0.002 91398,-0.00587011,0.00177780,0.00076834,0.00030698,-0.00052671,-0.0031 2787,0.00108785,-0.00282773,-0.00075999,0.00082229,-0.00066994,-0.0726 1651,0.00426572,-0.00170158,-0.00086168,0.00525706,0.00040166,0.001584 80,-0.02679012,-0.00041781,0.52306898,0.00953564,0.01843094,0.00196201 ,-0.03136985,-0.10804688,-0.01822575,0.01094552,-0.01671213,0.01072999 ,0.00058717,-0.00458252,-0.00483602,-0.00103706,-0.00088466,0.00376206 ,-0.00072095,-0.00027112,-0.00036671,0.00206493,0.00067914,0.00075894, -0.00069839,-0.00008607,0.00035459,-0.00012244,0.00050733,-0.00075032, 0.00028383,-0.00010726,-0.00041201,-0.00208292,0.00068700,0.00161251,- 0.02259725,-0.00828512,-0.01942167,-0.00426601,-0.16116883,-0.00286388 ,-0.00043676,-0.01170456,0.00238502,0.00192100,-0.01572277,-0.00181905 ,-0.02504691,0.45861540,-0.02245376,-0.00357323,-0.02590147,-0.0588927 1,-0.02643336,-0.12067199,0.00359573,0.02060391,0.00708398,0.00258525, -0.00699450,-0.00383618,-0.00480855,0.00327906,-0.00119357,0.00035439, -0.00036140,0.00004972,0.00312169,-0.00330855,-0.00105394,0.00276685,- 0.00015646,0.00029422,0.00141108,0.00326069,-0.00135250,-0.00035937,-0 .00021075,0.00030356,-0.00391201,0.00115035,-0.00142685,0.00039679,0.0 0179179,0.00255463,-0.00170266,0.00286345,-0.08131677,-0.00180936,-0.0 2667643,0.00277165,0.00008445,0.00794050,-0.00011853,-0.03003232,-0.03 416183,0.55336189,-0.00140488,-0.00302673,-0.00282695,0.00130602,0.010 13752,-0.02363249,-0.00020184,0.00074697,0.00002358,0.00015081,-0.0002 2822,0.00018855,-0.00074731,0.00064671,-0.00091835,0.00001392,0.000039 62,0.00004073,-0.00014395,-0.00011130,-0.00287461,-0.00042128,-0.00040 354,0.00056853,-0.00009770,0.00040483,0.00037951,-0.00019443,0.0000582 1,0.00002151,-0.00015047,0.00010429,-0.00001988,0.00048232,0.00000490, 0.00103391,-0.00086139,0.00043716,-0.00180892,0.00139088,-0.00028884,- 0.00027431,0.00026975,-0.00062553,-0.00033133,-0.05606758,-0.01478213, 0.04197877,0.06209501,-0.00233363,0.00076275,-0.00184329,0.00431253,0. 00626228,-0.01044823,-0.00178968,-0.00324432,-0.00051435,0.00008087,-0 .00101727,-0.00065011,-0.00048182,0.00029910,-0.00030797,0.00011536,0. 00012104,0.00001426,0.00005258,-0.00011985,-0.00042620,0.00036269,0.00 011209,-0.00005772,-0.00010223,0.00007937,0.00039914,0.00001812,-0.000 09188,-0.00000795,0.00061365,-0.00056878,0.00089213,0.00055226,0.00040 264,0.00035061,-0.00525381,-0.01170463,0.02667754,0.00028893,0.0014627 3,0.00020787,0.00017434,-0.00399657,0.00060145,-0.01521868,-0.08100979 ,0.08091416,0.01739369,0.08834359,-0.00182366,-0.00374197,-0.00235350, 0.00158844,0.00793136,-0.01975767,-0.00066550,0.00009753,0.00066232,0. 00027970,-0.00109295,0.00049706,-0.00119001,0.00080361,-0.00050632,0.0 0011296,0.00012106,-0.00005642,0.00209525,0.00027657,-0.00025112,-0.00 148918,0.00008597,0.00091715,0.00062554,0.00070603,-0.00009092,-0.0000 3125,0.00005225,0.00023131,0.00028501,0.00003281,-0.00021751,-0.000328 82,-0.00041504,0.00061245,0.00040197,-0.00238493,0.00277163,-0.0002742 4,-0.00020787,0.00234367,-0.00069247,-0.00003103,0.00046480,0.04008167 ,0.08224337,-0.26222827,-0.04200997,-0.08638954,0.28665146,0.00087703, -0.00359952,0.00232852,-0.02243234,0.00499144,-0.00135145,0.00058784,- 0.00048126,-0.00131542,0.00032777,0.00226648,0.00103904,0.00058851,-0. 00012220,-0.00032145,-0.00012955,0.00000408,0.00004183,-0.00106331,0.0 0141581,-0.00075952,0.00054700,-0.00011636,-0.00031567,-0.00044535,-0. 00243174,0.00084316,0.00011936,0.00010112,-0.00016763,-0.00013710,-0.0 0007469,0.00011128,0.00034706,-0.00047872,-0.00015712,0.00158495,-0.00 192113,0.00008404,0.00027000,-0.00017465,-0.00069252,0.00274533,-0.000 84735,-0.00039857,-0.25515709,0.07681154,0.06623458,-0.00548396,0.0012 9419,0.00323123,0.27865034,-0.00053162,-0.00148244,0.00095874,-0.01121 041,0.00527849,0.00166176,-0.00112173,-0.00324286,-0.00274319,-0.00032 129,0.00097642,0.00100180,0.00049960,-0.00008398,-0.00011721,0.0000110 8,0.00005762,0.00010491,-0.00116108,0.00078201,-0.00032833,0.00035569, -0.00006379,-0.00026834,-0.00058268,-0.00094742,0.00043752,-0.00012641 ,0.00005769,0.00002190,0.00150176,-0.00017605,0.00045148,0.00062597,0. 00011148,0.00026152,0.02678890,-0.01572289,-0.00794403,0.00062566,-0.0 0399757,0.00003135,0.00084720,0.00125318,0.00012474,0.07202312,-0.0700 2638,-0.02084643,-0.01063178,0.00373844,0.00305795,-0.07674792,0.08329 636,-0.00075664,-0.00231271,0.00115888,-0.02262925,0.00715223,0.001784 83,-0.00007352,0.00041926,-0.00116126,0.00014601,0.00054640,0.00100573 ,0.00097348,-0.00018696,-0.00033254,-0.00009556,0.00002033,0.00004419, -0.00034004,0.00098102,-0.00030759,-0.00055106,-0.00013802,0.00038462, -0.00026875,-0.00082638,0.00012476,0.00008189,0.00013064,0.00003508,-0 .00011911,0.00001419,0.00012835,0.00066096,-0.00003071,0.00057202,-0.0 0041813,0.00181871,-0.00011833,-0.00033134,-0.00060151,0.00046508,-0.0 0039854,-0.00012497,0.00187591,0.06282481,-0.02120175,-0.06749511,0.03 002646,-0.00929951,-0.00972349,-0.06807631,0.02426154,0.07137769,-0.00 237200,0.00709234,-0.00804051,-0.01335540,-0.00411907,0.00339030,-0.00 009517,0.00067631,0.00289403,0.00109794,-0.00506383,0.00110503,0.00020 549,-0.00007902,0.00043576,0.00000274,-0.00045180,0.00019068,-0.142305 11,-0.07042690,-0.09242874,-0.01634371,-0.00597359,-0.00718669,-0.0314 6301,-0.02201117,-0.03146459,0.00469280,-0.00066699,-0.00099802,-0.000 03704,-0.00032886,-0.00000739,0.00068233,0.00051869,-0.00052771,0.0005 4005,0.00080789,-0.00024450,0.00017788,-0.00019209,-0.00008332,-0.0000 2509,-0.00020148,0.00028240,-0.00242854,0.00161727,0.00203322,0.000097 43,-0.00020912,-0.00042043,-0.00184981,-0.00094144,-0.00103891,0.33987 245,0.00090208,-0.00240411,0.00253361,0.00433059,0.00165842,-0.0028260 1,0.00207188,0.00010730,-0.00459950,0.00201347,0.00351181,0.00149556,- 0.00046719,0.00011766,0.00066405,-0.00019118,0.00004399,0.00005786,-0. 03265003,-0.10781401,-0.01914484,0.01607629,0.01138755,0.00542683,-0.0 2258207,-0.04234440,-0.01397678,0.00007646,-0.00395670,0.00266916,-0.0 0014574,0.00031090,0.00006691,-0.00141687,0.00084495,0.00060237,-0.000 54478,-0.00021685,0.00038661,0.00004651,0.00000959,0.00011631,-0.00038 549,0.00019235,-0.00014455,0.00049717,-0.00037439,0.00073529,0.0001821 0,0.00025281,-0.00090100,0.00010026,0.00019442,-0.00045987,-0.01831098 ,0.35300748,0.00220294,-0.00520804,0.00092650,0.00277774,0.00065543,-0 .00266013,0.00368857,0.00140995,-0.00326837,-0.00161015,0.00132857,0.0 0659434,-0.00023563,0.00069596,0.00125138,-0.00035433,-0.00018686,0.00 028744,-0.07798581,-0.04030985,-0.09841601,-0.01844882,-0.01088457,-0. 00806589,-0.03783546,-0.02946628,-0.01161448,-0.00028541,-0.00047402,0 .00148804,-0.00022427,0.00004580,-0.00004477,-0.00055711,0.00057770,-0 .00000120,-0.00050550,-0.00037243,0.00015655,0.00005186,-0.00003840,0. 00001331,-0.00035736,0.00013205,0.00007681,0.00027488,-0.00003829,0.00 064020,0.00028112,-0.00001349,-0.00029424,-0.00036194,-0.00013057,-0.0 0016268,0.15421969,0.04172042,0.16601407,0.00109920,0.00506315,0.00110 670,-0.00009391,-0.00067692,0.00289255,-0.01334878,0.00411749,0.003389 48,-0.00237203,-0.00709214,-0.00803929,0.00000268,0.00045180,0.0001906 7,0.00020544,0.00007888,0.00043587,-0.03146699,0.02201541,-0.03146671, 0.00469364,0.00066725,-0.00099814,-0.14232311,0.07042818,-0.09244351,- 0.01634370,0.00597254,-0.00718670,0.00068135,-0.00051908,-0.00052718,- 0.00003707,0.00032890,-0.00000748,-0.00242791,-0.00161689,0.00203255,0 .00009719,0.00020919,-0.00042072,-0.00184965,0.00094144,-0.00103890,0. 00053974,-0.00080781,-0.00024448,0.00017779,0.00019213,-0.00008340,-0. 00002514,0.00020145,0.00028239,0.02266426,-0.00968166,0.00839626,0.339 88116,-0.00201343,0.00351243,-0.00149608,-0.00207258,0.00010769,0.0046 0085,-0.00433022,0.00165889,0.00282603,-0.00090228,-0.00240498,-0.0025 3327,0.00019124,0.00004399,-0.00005787,0.00046710,0.00011762,-0.000663 92,0.02258389,-0.04234222,0.01397644,-0.00007614,-0.00395675,-0.002668 72,0.03265347,-0.10781192,0.01914468,-0.01607794,0.01138766,-0.0054290 0,0.00141680,0.00084457,-0.00060233,0.00014576,0.00031101,-0.00006696, -0.00049712,-0.00037459,-0.00073555,-0.00018220,0.00025283,0.00090103, -0.00010028,0.00019444,0.00045984,0.00054494,-0.00021695,-0.00038668,- 0.00004651,0.00000956,-0.00011635,0.00038551,0.00019236,0.00014455,0.0 0968537,-0.06065325,0.01567576,0.01830895,0.35301599,-0.00161119,-0.00 132853,0.00659681,0.00368994,-0.00141084,-0.00326939,0.00277786,-0.000 65663,-0.00266103,0.00220353,0.00520960,0.00092601,-0.00035444,0.00018 695,0.00028747,-0.00023577,-0.00069592,0.00125140,-0.03783860,0.029465 24,-0.01161319,-0.00028471,0.00047347,0.00148722,-0.07800211,0.0403107 1,-0.09842688,-0.01844931,0.01088328,-0.00806661,-0.00055756,-0.000577 82,-0.00000098,-0.00022440,-0.00004575,-0.00004480,0.00027488,0.000038 22,0.00064078,0.00028119,0.00001346,-0.00029464,-0.00036209,0.00013066 ,-0.00016297,-0.00050564,0.00037256,0.00015659,0.00005179,0.00003849,0 .00001315,-0.00035731,-0.00013203,0.00007687,0.00839789,-0.01567602,0. 00632647,0.15423561,-0.04171770,0.16602403,0.00015073,0.00218936,-0.00 120407,-0.00250933,0.00032588,0.00131257,-0.00250848,-0.00032556,0.001 31211,0.00015061,-0.00218949,-0.00120348,-0.00008097,-0.00009727,0.000 04973,-0.00008095,0.00009732,0.00004962,-0.03579867,0.01754295,-0.0252 7461,-0.00082382,-0.00186638,0.00163351,-0.03579727,-0.01754626,-0.025 27439,-0.00082404,0.00186664,0.00163314,0.00028471,-0.00000060,-0.0000 5539,0.00028472,0.00000065,-0.00005542,-0.00039840,-0.00014222,-0.0006 3946,-0.00025940,0.00005620,0.00031299,0.00034771,0.00001359,0.0001627 0,-0.00039844,0.00014224,-0.00063933,-0.00025932,-0.00005621,0.0003129 5,0.00034768,-0.00001360,0.00016265,-0.13036170,0.03526174,-0.01998135 ,-0.13035957,-0.03526575,-0.01998108,0.59699806,0.00019173,0.00000323, -0.00363292,-0.00317057,-0.00045276,0.00026795,0.00316898,-0.00045279, -0.00026738,-0.00019196,0.00000291,0.00363190,0.00027511,-0.00021713,- 0.00034894,-0.00027504,-0.00021705,0.00034882,0.04483980,0.00779864,0. 03318594,-0.00605770,-0.00212299,-0.00115532,-0.04484267,0.00779728,-0 .03318966,0.00605730,-0.00212255,0.00115551,-0.00042966,-0.00035892,0. 00011603,0.00043001,-0.00035915,-0.00011609,0.00033521,0.00044481,-0.0 0072883,0.00002689,-0.00013875,0.00009372,0.00053303,-0.00030201,0.000 38228,-0.00033526,0.00044479,0.00072884,-0.00002681,-0.00013877,-0.000 09349,-0.00053305,-0.00030197,-0.00038221,0.05251956,-0.14113258,0.002 90142,-0.05252144,-0.14114184,-0.00290055,0.00000910,0.36736025,0.0005 0186,-0.00016521,-0.00002132,0.00105902,0.00025933,-0.00003481,0.00105 861,-0.00025887,-0.00003496,0.00050157,0.00016512,-0.00002074,0.000139 93,-0.00040129,-0.00029383,0.00013993,0.00040127,-0.00029388,-0.029465 39,0.01409131,-0.01961491,-0.00492744,-0.00202262,-0.00236118,-0.02946 723,-0.01409419,-0.01961596,-0.00492753,0.00202253,-0.00236128,-0.0001 4491,-0.00006207,0.00009808,-0.00014509,0.00006219,0.00009815,0.000141 93,0.00007191,-0.00060674,0.00009670,0.00012738,0.00028076,0.00037071, -0.00013097,0.00025403,0.00014198,-0.00007194,-0.00060679,0.00009668,- 0.00012741,0.00028073,0.00037072,0.00013095,0.00025398,-0.01428615,-0. 00242935,-0.07466411,-0.01428426,0.00242871,-0.07466331,0.03239462,0.0 0000540,0.66392668,0.00022236,-0.00023083,0.00018306,0.00020336,-0.000 32354,-0.00091610,0.00020329,0.00032332,-0.00091570,0.00022233,0.00023 085,0.00018291,-0.00001856,0.00003569,0.00003206,-0.00001856,-0.000035 69,0.00003208,0.00113674,0.00090681,0.00133224,-0.00036655,0.00009793, 0.00008434,0.00113746,-0.00090650,0.00133186,-0.00036656,-0.00009799,0 .00008439,0.00002581,-0.00001361,-0.00000935,0.00002586,0.00001358,-0. 00000937,-0.00020191,-0.00006161,0.00028267,0.00001819,-0.00000981,-0. 00004235,-0.00022568,0.00007648,-0.00007421,-0.00020200,0.00006167,0.0 0028278,0.00001820,0.00000982,-0.00004234,-0.00022571,-0.00007649,-0.0 0007422,-0.01965157,0.01778846,0.00820926,-0.01965079,-0.01778955,0.00 820921,-0.19039834,-0.00000139,0.10749316,0.21939485,-0.00012977,0.000 11180,0.00081711,0.00092382,0.00011676,0.00008359,-0.00092342,0.000116 72,-0.00008370,0.00012981,0.00011185,-0.00081689,-0.00004196,0.0000246 3,0.00000636,0.00004194,0.00002462,-0.00000634,-0.00482165,-0.00239747 ,-0.00713787,0.00086977,-0.00018509,-0.00059914,0.00482167,-0.00239777 ,0.00713812,-0.00086967,-0.00018507,0.00059907,0.00011160,0.00005235,- 0.00004620,-0.00011169,0.00005241,0.00004622,-0.00017397,-0.00012089,0 .00019675,-0.00002172,0.00002390,-0.00001856,-0.00015098,0.00007988,-0 .00009340,0.00017399,-0.00012090,-0.00019679,0.00002169,0.00002390,0.0 0001851,0.00015098,0.00007987,0.00009338,0.03573889,-0.00945460,-0.005 55716,-0.03574092,-0.00945704,0.00555771,-0.00000105,-0.04502836,0.000 00082,0.00000240,0.06205070,0.00008413,0.00055629,-0.00044948,-0.00054 759,0.00015364,0.00061349,-0.00054746,-0.00015355,0.00061344,0.0000840 5,-0.00055637,-0.00044939,-0.00002509,0.00005994,0.00002027,-0.0000250 9,-0.00005994,0.00002026,0.00230153,0.00092536,-0.00027592,-0.00004697 ,0.00007962,0.00030591,0.00230156,-0.00092527,-0.00027591,-0.00004694, -0.00007960,0.00030585,0.00004761,0.00003951,-0.00000858,0.00004762,-0 .00003952,-0.00000859,0.00004534,0.00001976,-0.00009263,-0.00002129,0. 00000664,0.00004305,0.00004853,-0.00001592,0.00002760,0.00004533,-0.00 001976,-0.00009261,-0.00002128,-0.00000664,0.00004305,0.00004851,0.000 01592,0.00002758,-0.00943754,-0.00137227,0.01355264,-0.00943742,0.0013 7178,0.01355255,0.11280849,0.00000130,-0.16110414,-0.12222723,-0.00000 132,0.15196725,0.00009083,-0.00001876,0.00005458,0.00014689,0.00002558 ,-0.00018962,0.00014684,-0.00002565,-0.00018955,0.00009092,0.00001878, 0.00005452,-0.00004849,0.00012916,0.00012971,-0.00004847,-0.00012914,0 .00012969,0.00024569,0.00304723,-0.00177875,-0.00093962,-0.00037255,-0 .00069155,0.00024573,-0.00304691,-0.00177861,-0.00093960,0.00037244,-0 .00069148,-0.00000234,0.00001412,-0.00000321,-0.00000231,-0.00001413,- 0.00000323,-0.00003833,0.00000233,0.00000897,0.00003197,0.00001599,0.0 0003656,-0.00004351,0.00001398,0.00001273,-0.00003836,-0.00000232,0.00 000896,0.00003197,-0.00001598,0.00003657,-0.00004351,-0.00001398,0.000 01274,-0.00974524,0.00702898,-0.02135916,-0.00974380,-0.00702904,-0.02 135769,-0.06770553,-0.00000116,-0.04685945,0.00871782,0.00000022,0.024 52122,0.07959044,0.00003856,0.00004493,0.00034530,0.00009066,-0.000036 91,-0.00012542,-0.00009064,-0.00003687,0.00012538,-0.00003854,0.000044 91,-0.00034523,-0.00000126,-0.00000910,-0.00003455,0.00000124,-0.00000 910,0.00003455,-0.00346244,-0.00557712,0.00222441,0.00144874,0.0007624 3,0.00085167,0.00346285,-0.00557741,-0.00222409,-0.00144881,0.00076233 ,-0.00085167,0.00002051,0.00003122,-0.00002893,-0.00002052,0.00003124, 0.00002893,0.00000755,-0.00004428,-0.00003833,0.00000629,0.00002155,0. 00005284,-0.00000719,0.00002699,0.00001764,-0.00000755,-0.00004427,0.0 0003835,-0.00000629,0.00002156,-0.00005285,0.00000719,0.00002699,-0.00 001764,0.02032000,-0.00328834,0.02753689,-0.02031990,-0.00328950,-0.02 753855,-0.00000130,-0.04936428,-0.00000302,0.00000001,0.00647779,0.000 00040,0.00000083,0.05902524,0.00007057,0.00001727,0.00007889,0.0000463 8,-0.00008661,-0.00009211,0.00004634,0.00008654,-0.00009202,0.00007055 ,-0.00001726,0.00007874,-0.00002761,0.00005222,0.00003932,-0.00002761, -0.00005223,0.00003934,0.00271066,0.00147857,0.00051115,-0.00028143,-0 .00004267,-0.00007646,0.00271087,-0.00147833,0.00051146,-0.00028143,0. 00004260,-0.00007639,-0.00001913,-0.00000267,-0.00000053,-0.00001911,0 .00000266,-0.00000055,0.00000055,-0.00000794,0.00007811,0.00002691,0.0 0000326,-0.00000931,-0.00005800,0.00001195,-0.00001459,0.00000054,0.00 000794,0.00007813,0.00002692,-0.00000325,-0.00000930,-0.00005801,-0.00 001195,-0.00001459,-0.00678448,0.00505523,0.00186413,-0.00678389,-0.00 505524,0.00186444,-0.05783648,-0.00000371,-0.30889446,-0.00342913,-0.0 0000031,-0.01833571,0.06989604,0.00000391,0.32247230||0.00000016,0.000 00014,0.00000032,0.00000165,-0.00000019,-0.00000038,0.,0.00000052,-0.0 0000145,-0.00000066,0.00000036,0.00000158,0.00000114,0.00000026,0.0000 0018,0.00000120,0.00000006,0.00000006,-0.00000702,0.00000083,-0.000000 11,-0.00000172,0.00000030,0.00000027,-0.00000291,-0.00000193,-0.000000 85,0.00000024,-0.00000029,-0.00000074,0.00000014,0.00000005,0.00000019 ,0.00000076,-0.00000018,-0.00000060,-0.00000049,-0.00000054,0.00000118 ,-0.00000098,-0.00000021,0.00000109,-0.00000032,0.00000010,0.00000153, -0.00000056,-0.00000035,0.00000139,-0.00000099,0.00000003,0.00000100,- 0.00000017,-0.00000004,0.00000173,0.00000370,0.00000156,0.00000036,0.0 0000365,0.00000277,-0.00000235,0.00000329,-0.00000296,0.00000067,-0.00 000108,-0.00000115,-0.00000305,0.00000097,0.00000083,-0.00000201|||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 8 minutes 47.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 18:31:58 2017.